------- LiFeAs.scf0 -------- --------- :ITE014: 14. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.48725 *10**21 V / m**2 V20 TOT/SRF= 0.42197 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24362 0.00000 0.00000 -0.24362 0.00000 0.00000 0.00000 -0.24362 0.00000 0.00000 -0.24362 0.00000 0.00000 0.00000 0.48725 0.00000 0.00000 0.48725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14703E+00 :EFG002: EFG = -4.75218 *10**21 V / m**2 V20 TOT/SRF= -4.11551 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37609 0.00000 0.00000 2.37609 0.00000 0.00000 0.00000 2.37609 0.00000 0.00000 2.37609 0.00000 0.00000 0.00000 -4.75218 0.00000 0.00000 -4.75218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51425E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.118 0.000 0.000 -694.118 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.368 0.000 0.000 -16.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057598E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057598E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545151E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545151E-02 :DEN : DENSITY INTEGRALS = -5974.770773 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54067 -0.60039 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07457 0.54067 -0.46610 v5,v5c,v5x -1.36805 -0.60039 -0.76766 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00274 0.67815 -0.67541 v5,v5c,v5x 0.00274 0.67815 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5500619 -3.5500619 -3.5420817 -3.5420817 -3.5404783 :EIG00006: -3.5386679 -2.9737655 -2.9733979 -2.1788268 -2.1787744 :EIG00011: -2.1782409 -2.1780863 -2.1773054 -2.1773054 -2.1771732 :EIG00016: -2.1771732 -2.1761844 -2.1761470 -0.4963139 -0.3971235 :EIG00021: -0.0042264 0.0930169 0.1391583 0.1391583 0.1751057 :EIG00026: 0.2347114 0.2347114 0.2750364 0.2946022 0.3497857 :EIG00031: 0.3576171 0.3576171 0.3967587 0.4764527 0.5780911 :EIG00036: 0.5780911 0.6145951 0.7297734 0.7631470 0.8250568 :EIG00041: 0.8250568 0.8258268 0.9270843 1.0974445 1.1368237 :EIG00046: 1.1368237 1.1624943 1.2066318 1.2195413 1.2195413 :EIG00051: 1.3338764 1.3739547 1.5009972 1.5082317 1.5082317 :EIG00056: 1.6336660 1.6336660 1.6420166 1.7083739 1.7083739 :EIG00061: 1.7564720 1.7745091 1.8146883 1.9697584 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125204 0.178445 2.00000000 :BAN00025: 25 0.140860 0.207631 2.00000000 :BAN00026: 26 0.182147 0.245846 2.00000000 :BAN00027: 27 0.209541 0.252294 2.00000000 :BAN00028: 28 0.217793 0.298827 2.00000000 :BAN00029: 29 0.223932 0.316882 2.00000000 :BAN00030: 30 0.232088 0.349786 1.95539659 :BAN00031: 31 0.288706 0.367258 1.88868696 :BAN00032: 32 0.288784 0.371283 1.86179657 :BAN00033: 33 0.324260 0.460759 0.18073029 :BAN00034: 34 0.325009 0.484801 0.11338164 :BAN00035: 35 0.404622 0.578091 0.00000000 :BAN00036: 36 0.404644 0.578220 0.00000000 :BAN00037: 37 0.614595 0.793007 0.00000000 :BAN00038: 38 0.626755 0.816578 0.00000000 :BAN00039: 39 0.691409 0.863286 0.00000000 Energy to separate low and high energystates: -0.05423 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84269 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43122 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4799 6.2233 0.0302 2.1452 4.3348 0.0000 1.3540 1.2608 1.2173 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5041 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4142 0.1363 6.1529 0.2700 0.0242 0.1900 :VZZ001: EFG INSIDE SPHERE 1 = 0.467348 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2005 1.618310.0200 0.0103 0.5600 1.0584 0.0000 2.0051 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4612 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.1250 1.6072 0.1390 0.0583 0.2473 0.0101 0.2700 :VZZ002: EFG INSIDE SPHERE 2 = -4.776827 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619846 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3392 0.0725 0.0143 0.1396 0.1996 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1217 0.3117 0.1614 0.0646 0.1878 0.0125 0.1846 :VZZ003: EFG INSIDE SPHERE 3 = -0.130034 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.508802739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443513261 Ry :2S 001: 2S -59.370107512 Ry :2PP001: 2P* -51.072092082 Ry :2P 001: 2P -50.154688238 Ry :3S 001: 3S -6.037598970 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.430 0.000 0.000 548.430 :1S 002: 1S -860.283152302 Ry :2S 002: 2S -108.415077707 Ry :2PP002: 2P* -96.771690656 Ry :2P 002: 2P -94.084398330 Ry :3S 002: 3S -13.171802177 Ry :3PP002: 3P* -9.260748540 Ry :3P 002: 3P -8.891692395 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962538 0.000000 14883.123106 14889.085644 :RTO002: 2 39.173949 0.000000 34991.583321 35030.757270 :RTO003: 3 13.992125 0.000000 0.000000 13.992125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7522797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8507993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6198462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7529896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191020 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033914 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0019619 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006927 :DIS : CHARGE DISTANCE ( 0.0033914 for atom 1 spin 1) 0.0020153 :BIG check (qbig,qrms,qtot) 0.113D-02 0.162D-02 0.202D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.814D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.184D-01 % :REDuction and DMIX in Broyd: 1.0960 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.686D+00 :INFO : Block 3 0.892D+00 :INFO : Block 4 0.156D+01 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530494 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486730 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.688 0.000 0.000 -145.688 partial forces :FOR003: 3.ATOM 16.368 0.000 0.000 -16.368 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 -145.688 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.368 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 -145.688000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.368000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE015: 15. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.48612 *10**21 V / m**2 V20 TOT/SRF= 0.42099 -0.00895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24306 0.00000 0.00000 -0.24306 0.00000 0.00000 0.00000 -0.24306 0.00000 0.00000 -0.24306 0.00000 0.00000 0.00000 0.48612 0.00000 0.00000 0.48612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14704E+00 :EFG002: EFG = -4.75207 *10**21 V / m**2 V20 TOT/SRF= -4.11541 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37603 0.00000 0.00000 2.37603 0.00000 0.00000 0.00000 2.37603 0.00000 0.00000 2.37603 0.00000 0.00000 0.00000 -4.75207 0.00000 0.00000 -4.75207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.912 0.000 0.000 -695.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.255 0.000 0.000 -16.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388083E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388083E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544888E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544888E-02 :DEN : DENSITY INTEGRALS = -5974.766921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54077 -0.46611 v5,v5c,v5x -1.36817 -0.60053 -0.76765 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00274 0.67815 -0.67541 v5,v5c,v5x 0.00274 0.67815 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5501906 -3.5501906 -3.5422108 -3.5422108 -3.5406025 :EIG00006: -3.5387922 -2.9737158 -2.9733481 -2.1787913 -2.1787389 :EIG00011: -2.1782053 -2.1780507 -2.1772705 -2.1772705 -2.1771383 :EIG00016: -2.1771383 -2.1761496 -2.1761122 -0.4963300 -0.3971244 :EIG00021: -0.0042394 0.0929365 0.1390809 0.1390809 0.1749852 :EIG00026: 0.2346623 0.2346623 0.2749624 0.2945018 0.3496596 :EIG00031: 0.3575376 0.3575376 0.3966312 0.4764574 0.5780640 :EIG00036: 0.5780640 0.6145910 0.7297154 0.7631262 0.8250550 :EIG00041: 0.8250550 0.8258198 0.9270824 1.0974820 1.1368216 :EIG00046: 1.1368216 1.1624974 1.2066486 1.2195455 1.2195455 :EIG00051: 1.3338834 1.3739494 1.5009866 1.5082389 1.5082389 :EIG00056: 1.6336730 1.6336730 1.6419627 1.7083438 1.7083438 :EIG00061: 1.7564752 1.7744865 1.8146701 1.9697874 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125145 0.178425 2.00000000 :BAN00025: 25 0.140818 0.207576 2.00000000 :BAN00026: 26 0.182094 0.245783 2.00000000 :BAN00027: 27 0.209427 0.252178 2.00000000 :BAN00028: 28 0.217696 0.298719 2.00000000 :BAN00029: 29 0.223839 0.316810 2.00000000 :BAN00030: 30 0.232045 0.349660 1.95528052 :BAN00031: 31 0.288589 0.367181 1.88896524 :BAN00032: 32 0.288665 0.371206 1.86191298 :BAN00033: 33 0.324142 0.460710 0.18056693 :BAN00034: 34 0.324892 0.484775 0.11327433 :BAN00035: 35 0.404530 0.578064 0.00000000 :BAN00036: 36 0.404553 0.578193 0.00000000 :BAN00037: 37 0.614591 0.793007 0.00000000 :BAN00038: 38 0.626762 0.816549 0.00000000 :BAN00039: 39 0.691389 0.863260 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84258 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43113 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153302 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4800 6.2241 0.0302 2.1452 4.3348 0.0000 1.3542 1.2610 1.2174 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5042 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4142 0.1363 6.1537 0.2699 0.0242 0.1900 :VZZ001: EFG INSIDE SPHERE 1 = 0.467056 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851208 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2005 1.618110.0200 0.0103 0.5599 1.0582 0.0000 2.0051 2.0054 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.1249 1.6069 0.1389 0.0583 0.2472 0.0101 0.2699 :VZZ002: EFG INSIDE SPHERE 2 = -4.776513 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619691 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3391 0.0725 0.0143 0.1396 0.1996 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1216 0.3116 0.1614 0.0645 0.1877 0.0124 0.1846 :VZZ003: EFG INSIDE SPHERE 3 = -0.130007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.511208791 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443641156 Ry :2S 001: 2S -59.370236988 Ry :2PP001: 2P* -51.072221320 Ry :2P 001: 2P -50.154817497 Ry :3S 001: 3S -6.037727297 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.402 0.000 0.000 549.402 :1S 002: 1S -860.283104537 Ry :2S 002: 2S -108.415034265 Ry :2PP002: 2P* -96.771646558 Ry :2P 002: 2P -94.084354321 Ry :3S 002: 3S -13.171765558 Ry :3PP002: 3P* -9.260712087 Ry :3P 002: 3P -8.891656106 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963127 0.000000 14883.123240 14889.086367 :RTO002: 2 39.173412 0.000000 34991.583043 35030.756455 :RTO003: 3 13.991880 0.000000 0.000000 13.991880 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524940 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8504946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6196911 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530494 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486730 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0030660 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0016403 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005337 :DIS : CHARGE DISTANCE ( 0.0030660 for atom 1 spin 1) 0.0017467 :BIG check (qbig,qrms,qtot) 0.102D-02 0.144D-02 0.175D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.737D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.165D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.679D+00 :INFO : Block 3 0.902D+00 :INFO : Block 4 0.160D+01 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8987 Expected 1.0000 Next 0.9566 All 0.8930 :INFO : Bounds 0.280D-01 0.200D+00 0.105D+00 0.280D-01 :DIRM : MEMORY 1/8 RESCALE 3.456 RED 0.899 PRED 1.000 NEXT 0.957 :INFO : DMIXM and Projections 0.280D-01 0.957D+00 :DIRP : |BROYD|= 0.383D-03 |PRATT|= 0.203D-03 ANGLE= 0.2 DEGREES :DIRB : |BROYD|= 0.137D-02 |PRATT|= 0.727D-03 ANGLE= 0.9 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487685 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266861 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.510 0.000 0.000 -146.510 partial forces :FOR003: 3.ATOM 16.255 0.000 0.000 -16.255 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.510 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.255 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.510000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.255000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE016: 16. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34402E+00 :EFG001: EFG = 0.48380 *10**21 V / m**2 V20 TOT/SRF= 0.41899 -0.00913 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24190 0.00000 0.00000 -0.24190 0.00000 0.00000 0.00000 -0.24190 0.00000 0.00000 -0.24190 0.00000 0.00000 0.00000 0.48380 0.00000 0.00000 0.48380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75182 *10**21 V / m**2 V20 TOT/SRF= -4.11520 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37591 0.00000 0.00000 2.37591 0.00000 0.00000 0.00000 2.37591 0.00000 0.00000 2.37591 0.00000 0.00000 0.00000 -4.75182 0.00000 0.00000 -4.75182 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11030 *10**21 V / m**2 V20 TOT/SRF= -0.09552 -0.00660 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05515 0.00000 0.00000 0.05515 0.00000 0.00000 0.00000 0.05515 0.00000 0.00000 0.05515 0.00000 0.00000 0.00000 -0.11030 0.00000 0.00000 -0.11030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 699.000 0.000 0.000 -699.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.057 0.000 0.000 -16.057 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387495E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387495E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544430E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544430E-02 :DEN : DENSITY INTEGRALS = -5974.762379 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54094 -0.60075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07481 0.54094 -0.46613 v5,v5c,v5x -1.36838 -0.60075 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00274 0.67815 -0.67541 v5,v5c,v5x 0.00274 0.67815 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503791 -3.5503791 -3.5423997 -3.5423997 -3.5407832 :EIG00006: -3.5389730 -2.9736331 -2.9732654 -2.1787306 -2.1786782 :EIG00011: -2.1781446 -2.1779900 -2.1772110 -2.1772110 -2.1770788 :EIG00016: -2.1770788 -2.1760902 -2.1760528 -0.4963578 -0.3971260 :EIG00021: -0.0042589 0.0928098 0.1389620 0.1389620 0.1747994 :EIG00026: 0.2345867 0.2345867 0.2748547 0.2943520 0.3494706 :EIG00031: 0.3574183 0.3574183 0.3964413 0.4764685 0.5780286 :EIG00036: 0.5780286 0.6145837 0.7296259 0.7630971 0.8250532 :EIG00041: 0.8250532 0.8258092 0.9270820 1.0975471 1.1368179 :EIG00046: 1.1368179 1.1625060 1.2066791 1.2195543 1.2195543 :EIG00051: 1.3338982 1.3739394 1.5009704 1.5082537 1.5082537 :EIG00056: 1.6336854 1.6336854 1.6418710 1.7082960 1.7082960 :EIG00061: 1.7564836 1.7744480 1.8146457 1.9698385 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125051 0.178394 2.00000000 :BAN00025: 25 0.140755 0.207496 2.00000000 :BAN00026: 26 0.182012 0.245687 2.00000000 :BAN00027: 27 0.209252 0.252001 2.00000000 :BAN00028: 28 0.217549 0.298557 2.00000000 :BAN00029: 29 0.223694 0.316704 2.00000000 :BAN00030: 30 0.231976 0.349471 1.95510417 :BAN00031: 31 0.288412 0.367064 1.88938836 :BAN00032: 32 0.288486 0.371089 1.86209225 :BAN00033: 33 0.323965 0.460641 0.18030350 :BAN00034: 34 0.324716 0.484740 0.11311173 :BAN00035: 35 0.404395 0.578029 0.00000000 :BAN00036: 36 0.404419 0.578158 0.00000000 :BAN00037: 37 0.614584 0.793009 0.00000000 :BAN00038: 38 0.626778 0.816505 0.00000000 :BAN00039: 39 0.691362 0.863217 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43099 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4800 6.2252 0.0302 2.1452 4.3348 0.0000 1.3543 1.2613 1.2175 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5043 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4142 0.1362 6.1548 0.2697 0.0242 0.1899 :VZZ001: EFG INSIDE SPHERE 1 = 0.466910 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2005 1.617610.0199 0.0103 0.5597 1.0579 0.0000 2.0051 2.0054 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5281 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0909 0.1248 1.6064 0.1388 0.0583 0.2470 0.0101 0.2698 :VZZ002: EFG INSIDE SPHERE 2 = -4.776130 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619448 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3390 0.0725 0.0143 0.1395 0.1995 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1215 0.3115 0.1613 0.0645 0.1876 0.0124 0.1845 :VZZ003: EFG INSIDE SPHERE 3 = -0.129972 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.514625129 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443793016 Ry :2S 001: 2S -59.370397245 Ry :2PP001: 2P* -51.072380027 Ry :2P 001: 2P -50.154976348 Ry :3S 001: 3S -6.037913137 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.072 0.000 0.000 551.072 :1S 002: 1S -860.283023299 Ry :2S 002: 2S -108.414960526 Ry :2PP002: 2P* -96.771571701 Ry :2P 002: 2P -94.084279614 Ry :3S 002: 3S -13.171703057 Ry :3PP002: 3P* -9.260649868 Ry :3P 002: 3P -8.891594160 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964167 0.000000 14883.122884 14889.087051 :RTO002: 2 39.172571 0.000000 34991.582573 35030.755143 :RTO003: 3 13.991481 0.000000 0.000000 13.991481 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537562 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194480 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487685 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0027305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002896 :DIS : CHARGE DISTANCE ( 0.0027305 for atom 1 spin 1) 0.0013862 :BIG check (qbig,qrms,qtot) 0.910D-03 0.121D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.612D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.154D-01 % :REDuction and DMIX in Broyd: 1.0972 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.661D+00 :INFO : Block 3 0.934D+00 :INFO : Block 4 0.167D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.8854 Expected 0.9566 Next 0.4778 All 0.9286 :INFO : Bounds 0.301D-01 0.200D+00 0.209D+00 0.301D-01 :DIRM : MEMORY 2/8 RESCALE 3.519 RED 0.885 PRED 0.957 NEXT 0.478 :INFO : DMIXM and Projections 0.301D-01 0.478D+00 :DIRP : |BROYD|= 0.141D-02 |PRATT|= 0.185D-03 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.644D-02 |PRATT|= 0.728D-03 ANGLE= 13.9 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530674 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.267121 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 147.928 0.000 0.000 -147.928 partial forces :FOR003: 3.ATOM 16.057 0.000 0.000 -16.057 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 -147.928 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.057 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 -147.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.057000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE017: 17. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34362E+00 :EFG001: EFG = 0.47380 *10**21 V / m**2 V20 TOT/SRF= 0.41033 -0.00959 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23690 0.00000 0.00000 -0.23690 0.00000 0.00000 0.00000 -0.23690 0.00000 0.00000 -0.23690 0.00000 0.00000 0.00000 0.47380 0.00000 0.00000 0.47380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.75060 *10**21 V / m**2 V20 TOT/SRF= -4.11414 0.00384 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37530 0.00000 0.00000 2.37530 0.00000 0.00000 0.00000 2.37530 0.00000 0.00000 2.37530 0.00000 0.00000 0.00000 -4.75060 0.00000 0.00000 -4.75060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51453E+00 :EFG003: EFG = -0.10975 *10**21 V / m**2 V20 TOT/SRF= -0.09505 -0.00630 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05488 0.00000 0.00000 0.05488 0.00000 0.00000 0.00000 0.05488 0.00000 0.00000 0.05488 0.00000 0.00000 0.00000 -0.10975 0.00000 0.00000 -0.10975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 705.729 0.000 0.000 -705.729 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.576 0.000 0.000 -15.576 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056394E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543383E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543383E-02 :DEN : DENSITY INTEGRALS = -5974.777122 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54134 -0.60121 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07515 0.54134 -0.46619 v5,v5c,v5x -1.36878 -0.60121 -0.76757 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00271 0.67812 -0.67541 v5,v5c,v5x 0.00271 0.67812 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504094 -3.5504094 -3.5424276 -3.5424276 -3.5407965 :EIG00006: -3.5389858 -2.9734856 -2.9731179 -2.1785961 -2.1785436 :EIG00011: -2.1780103 -2.1778557 -2.1770810 -2.1770810 -2.1769489 :EIG00016: -2.1769489 -2.1759613 -2.1759239 -0.4964222 -0.3971275 :EIG00021: -0.0042684 0.0926644 0.1388660 0.1388660 0.1746393 :EIG00026: 0.2345235 0.2345235 0.2748470 0.2942903 0.3493787 :EIG00031: 0.3573588 0.3573588 0.3963656 0.4765284 0.5780844 :EIG00036: 0.5780844 0.6145658 0.7295484 0.7631132 0.8250632 :EIG00041: 0.8250632 0.8258031 0.9271146 1.0976989 1.1368067 :EIG00046: 1.1368067 1.1625631 1.2067691 1.2195933 1.2195933 :EIG00051: 1.3339639 1.3739063 1.5009567 1.5083141 1.5083141 :EIG00056: 1.6337174 1.6337174 1.6416781 1.7082361 1.7082361 :EIG00061: 1.7565350 1.7743680 1.8146741 1.9699663 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124938 0.178371 2.00000000 :BAN00025: 25 0.140718 0.207489 2.00000000 :BAN00026: 26 0.181945 0.245604 2.00000000 :BAN00027: 27 0.209100 0.251876 2.00000000 :BAN00028: 28 0.217449 0.298482 2.00000000 :BAN00029: 29 0.223552 0.316673 2.00000000 :BAN00030: 30 0.231872 0.349379 1.95499140 :BAN00031: 31 0.288305 0.366991 1.88969869 :BAN00032: 32 0.288376 0.371007 1.86232146 :BAN00033: 33 0.323890 0.460651 0.17996012 :BAN00034: 34 0.324642 0.484757 0.11302833 :BAN00035: 35 0.404381 0.578084 0.00000000 :BAN00036: 36 0.404406 0.578212 0.00000000 :BAN00037: 37 0.614566 0.793040 0.00000000 :BAN00038: 38 0.626859 0.816466 0.00000000 :BAN00039: 39 0.691403 0.863147 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43092 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4114 6.4802 6.2257 0.0302 2.1452 4.3350 0.0000 1.3544 1.2616 1.2174 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3191 0.0974 0.4143 0.1361 6.1552 0.2696 0.0242 0.1898 :VZZ001: EFG INSIDE SPHERE 1 = 0.470387 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850337 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2005 1.617210.0200 0.0103 0.5596 1.0576 0.0000 2.0051 2.0054 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1094 -0.4080 0.0113 -0.5277 9.9617 -2.1773 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0911 0.1246 1.6059 0.1388 0.0583 0.2468 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.777330 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619190 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3389 0.0725 0.0143 0.1395 0.1994 0.0000 0.0200 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9488 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1215 0.3113 0.1612 0.0645 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.130013 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.513622658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443326376 Ry :2S 001: 2S -59.370014811 Ry :2PP001: 2P* -51.071980849 Ry :2P 001: 2P -50.154578763 Ry :3S 001: 3S -6.037914497 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 554.661 0.000 0.000 554.661 :1S 002: 1S -860.282849813 Ry :2S 002: 2S -108.414804680 Ry :2PP002: 2P* -96.771413486 Ry :2P 002: 2P -94.084121720 Ry :3S 002: 3S -13.171565553 Ry :3PP002: 3P* -9.260512988 Ry :3P 002: 3P -8.891457769 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966819 0.000000 14883.115169 14889.081988 :RTO002: 2 39.171584 0.000000 34991.581622 35030.753206 :RTO003: 3 13.990859 0.000000 0.000000 13.990859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500377 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8496242 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530674 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011112 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005803 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001080 :DIS : CHARGE DISTANCE ( 0.0011112 for atom 1 spin 1) 0.0005998 :BIG check (qbig,qrms,qtot) 0.370D-03 0.514D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.360D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.695D-02 % :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.661D+00 :INFO : Block 3 0.945D+00 :INFO : Block 4 0.164D+01 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.5241 Expected 0.4778 Next 0.4982 All 0.4605 :INFO : Bounds 0.603D-01 0.200D+00 0.201D+00 0.603D-01 :DIRM : MEMORY 3/8 RESCALE 3.431 RED 0.524 PRED 0.478 NEXT 0.498 :INFO : DMIXM and Projections 0.603D-01 0.498D+00 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.213D-03 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.451D-02 |PRATT|= 0.669D-03 ANGLE= 17.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491854 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192002 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.267291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.068 0.000 0.000 -151.068 partial forces :FOR003: 3.ATOM 15.576 0.000 0.000 -15.576 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 -151.068 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.576 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 -151.068000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.576000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE018: 18. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34336E+00 :EFG001: EFG = 0.46598 *10**21 V / m**2 V20 TOT/SRF= 0.40355 -0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23299 0.00000 0.00000 -0.23299 0.00000 0.00000 0.00000 -0.23299 0.00000 0.00000 -0.23299 0.00000 0.00000 0.00000 0.46598 0.00000 0.00000 0.46598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14711E+00 :EFG002: EFG = -4.74973 *10**21 V / m**2 V20 TOT/SRF= -4.11338 0.00391 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37486 0.00000 0.00000 2.37486 0.00000 0.00000 0.00000 2.37486 0.00000 0.00000 2.37486 0.00000 0.00000 0.00000 -4.74973 0.00000 0.00000 -4.74973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51462E+00 :EFG003: EFG = -0.10935 *10**21 V / m**2 V20 TOT/SRF= -0.09470 -0.00608 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05467 0.00000 0.00000 0.05467 0.00000 0.00000 0.00000 0.05467 0.00000 0.00000 0.05467 0.00000 0.00000 0.00000 -0.10935 0.00000 0.00000 -0.10935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 709.264 0.000 0.000 -709.264 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.298 0.000 0.000 -15.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4381555E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4381555E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055668E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055668E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6542817E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6542817E-02 :DEN : DENSITY INTEGRALS = -5974.788304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54159 -0.60150 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07537 0.54159 -0.46622 v5,v5c,v5x -1.36903 -0.60150 -0.76753 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00269 0.67810 -0.67541 v5,v5c,v5x 0.00269 0.67810 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504042 -3.5504042 -3.5424207 -3.5424207 -3.5407838 :EIG00006: -3.5389728 -2.9734095 -2.9730417 -2.1785008 -2.1784482 :EIG00011: -2.1779151 -2.1777605 -2.1769893 -2.1769893 -2.1768571 :EIG00016: -2.1768571 -2.1758704 -2.1758330 -0.4964575 -0.3971221 :EIG00021: -0.0042730 0.0925826 0.1388176 0.1388176 0.1745549 :EIG00026: 0.2344934 0.2344934 0.2748545 0.2942670 0.3493420 :EIG00031: 0.3573338 0.3573338 0.3963400 0.4765683 0.5781302 :EIG00036: 0.5781302 0.6145564 0.7295096 0.7631282 0.8250694 :EIG00041: 0.8250694 0.8258022 0.9271379 1.0977915 1.1367996 :EIG00046: 1.1367996 1.1626000 1.2068259 1.2196203 1.2196203 :EIG00051: 1.3340089 1.3738879 1.5009499 1.5083544 1.5083544 :EIG00056: 1.6337371 1.6337371 1.6415594 1.7082002 1.7082002 :EIG00061: 1.7565692 1.7743191 1.8146965 1.9700454 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124875 0.178364 2.00000000 :BAN00025: 25 0.140703 0.207494 2.00000000 :BAN00026: 26 0.181913 0.245564 2.00000000 :BAN00027: 27 0.209019 0.251814 2.00000000 :BAN00028: 28 0.217400 0.298452 2.00000000 :BAN00029: 29 0.223472 0.316665 2.00000000 :BAN00030: 30 0.231810 0.349343 1.95493979 :BAN00031: 31 0.288255 0.366956 1.88984857 :BAN00032: 32 0.288325 0.370967 1.86245521 :BAN00033: 33 0.323861 0.460668 0.17976367 :BAN00034: 34 0.324614 0.484774 0.11299277 :BAN00035: 35 0.404389 0.578130 0.00000000 :BAN00036: 36 0.404415 0.578257 0.00000000 :BAN00037: 37 0.614556 0.793062 0.00000000 :BAN00038: 38 0.626912 0.816447 0.00000000 :BAN00039: 39 0.691434 0.863106 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4115 6.4804 6.2259 0.0302 2.1452 4.3351 0.0000 1.3544 1.2618 1.2174 2.3924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4510 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3191 0.0973 0.4144 0.1360 6.1553 0.2696 0.0242 0.1898 :VZZ001: EFG INSIDE SPHERE 1 = 0.471800 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850101 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2005 1.616910.0200 0.0103 0.5595 1.0575 0.0000 2.0051 2.0054 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5274 9.9617 -2.1772 0.0002 -2.4600 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0912 0.1245 1.6056 0.1388 0.0583 0.2467 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.778494 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619049 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3388 0.0724 0.0143 0.1394 0.1993 0.0000 0.0200 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9488 0.0275 -0.4240 0.0080 -0.4403 0.0019 -0.5279 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1214 0.3113 0.1612 0.0645 0.1875 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.130049 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.512277477 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.442994777 Ry :2S 001: 2S -59.369733356 Ry :2PP001: 2P* -51.071688947 Ry :2P 001: 2P -50.154287861 Ry :3S 001: 3S -6.037890603 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 556.507 0.000 0.000 556.507 :1S 002: 1S -860.282733270 Ry :2S 002: 2S -108.414699552 Ry :2PP002: 2P* -96.771306940 Ry :2P 002: 2P -94.084015367 Ry :3S 002: 3S -13.171468659 Ry :3PP002: 3P* -9.260416484 Ry :3P 002: 3P -8.891361511 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.968533 0.000000 14883.110051 14889.078583 :RTO002: 2 39.170795 0.000000 34991.581081 35030.751876 :RTO003: 3 13.990565 0.000000 0.000000 13.990565 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493881 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190491 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491854 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192002 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001678 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002289 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001739 :DIS : CHARGE DISTANCE ( 0.0002289 for atom 2 spin 1) 0.0001902 :BIG check (qbig,qrms,qtot) 0.763D-04 0.136D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.233D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.304D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.679D+00 :INFO : Block 3 0.955D+00 :INFO : Block 4 0.142D+01 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.5521 Expected 0.4982 Next 0.6030 All 0.4597 :INFO : Bounds 0.121D+00 0.200D+00 0.166D+00 0.121D+00 :DIRM : MEMORY 4/8 RESCALE 3.214 RED 0.552 PRED 0.498 NEXT 0.603 :INFO : DMIXM and Projections 0.121D+00 0.603D+00 :DIRP : |BROYD|= 0.818D-03 |PRATT|= 0.258D-03 ANGLE= 4.7 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.611D-03 ANGLE= 11.3 DEGREES MSEC1 MIXING SCHEME WITH 0.121 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492731 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.267378 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.757 0.000 0.000 -152.757 partial forces :FOR003: 3.ATOM 15.298 0.000 0.000 -15.298 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.757 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.298 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.757000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.298000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE019: 19. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34339E+00 :EFG001: EFG = 0.45922 *10**21 V / m**2 V20 TOT/SRF= 0.39770 -0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22961 0.00000 0.00000 -0.22961 0.00000 0.00000 0.00000 -0.22961 0.00000 0.00000 -0.22961 0.00000 0.00000 0.00000 0.45922 0.00000 0.00000 0.45922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14713E+00 :EFG002: EFG = -4.74966 *10**21 V / m**2 V20 TOT/SRF= -4.11333 0.00397 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37483 0.00000 0.00000 2.37483 0.00000 0.00000 0.00000 2.37483 0.00000 0.00000 2.37483 0.00000 0.00000 0.00000 -4.74966 0.00000 0.00000 -4.74966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51460E+00 :EFG003: EFG = -0.10913 *10**21 V / m**2 V20 TOT/SRF= -0.09451 -0.00601 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05456 0.00000 0.00000 0.05456 0.00000 0.00000 0.00000 0.05456 0.00000 0.00000 0.05456 0.00000 0.00000 0.00000 -0.10913 0.00000 0.00000 -0.10913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 705.024 0.000 0.000 -705.024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.487 0.000 0.000 -15.487 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4377739E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4377739E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054255E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054255E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543370E-02 :DEN : DENSITY INTEGRALS = -5974.789371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54152 -0.60147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07531 0.54152 -0.46621 v5,v5c,v5x -1.36900 -0.60147 -0.76753 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503851 -3.5503851 -3.5424017 -3.5424017 -3.5407823 :EIG00006: -3.5389713 -2.9734951 -2.9731275 -2.1784634 -2.1784108 :EIG00011: -2.1778778 -2.1777232 -2.1769547 -2.1769547 -2.1768225 :EIG00016: -2.1768225 -2.1758366 -2.1757992 -0.4964254 -0.3970912 :EIG00021: -0.0042751 0.0926069 0.1388410 0.1388410 0.1745819 :EIG00026: 0.2345189 0.2345189 0.2748543 0.2942768 0.3493665 :EIG00031: 0.3573461 0.3573461 0.3963635 0.4765632 0.5781424 :EIG00036: 0.5781424 0.6145679 0.7295345 0.7631295 0.8250636 :EIG00041: 0.8250636 0.8258126 0.9271392 1.0977607 1.1368011 :EIG00046: 1.1368011 1.1625880 1.2068114 1.2196233 1.2196233 :EIG00051: 1.3340122 1.3739060 1.5009534 1.5083526 1.5083526 :EIG00056: 1.6337309 1.6337309 1.6415883 1.7082014 1.7082014 :EIG00061: 1.7565647 1.7743325 1.8146940 1.9700231 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124897 0.178387 2.00000000 :BAN00025: 25 0.140721 0.207498 2.00000000 :BAN00026: 26 0.181936 0.245592 2.00000000 :BAN00027: 27 0.209043 0.251836 2.00000000 :BAN00028: 28 0.217414 0.298465 2.00000000 :BAN00029: 29 0.223488 0.316670 2.00000000 :BAN00030: 30 0.231823 0.349367 1.95497148 :BAN00031: 31 0.288272 0.366971 1.88976526 :BAN00032: 32 0.288344 0.370984 1.86242754 :BAN00033: 33 0.323876 0.460675 0.17982488 :BAN00034: 34 0.324629 0.484778 0.11301084 :BAN00035: 35 0.404397 0.578142 0.00000000 :BAN00036: 36 0.404422 0.578270 0.00000000 :BAN00037: 37 0.614568 0.793063 0.00000000 :BAN00038: 38 0.626903 0.816461 0.00000000 :BAN00039: 39 0.691434 0.863120 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43092 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155802 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4115 6.4803 6.2259 0.0302 2.1452 4.3351 0.0000 1.3544 1.2617 1.2173 2.3924 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3191 0.0973 0.4144 0.1360 6.1553 0.2696 0.0242 0.1898 :VZZ001: EFG INSIDE SPHERE 1 = 0.467122 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850050 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2004 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0051 2.0054 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5274 9.9617 -2.1772 0.0002 -2.4599 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0912 0.1246 1.6056 0.1388 0.0583 0.2467 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.780285 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3388 0.0725 0.0143 0.1395 0.1993 0.0000 0.0200 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1214 0.3113 0.1612 0.0645 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.130065 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.511214207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443072699 Ry :2S 001: 2S -59.369767705 Ry :2PP001: 2P* -51.071729413 Ry :2P 001: 2P -50.154327781 Ry :3S 001: 3S -6.037878282 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 554.057 0.000 0.000 554.057 :1S 002: 1S -860.282717098 Ry :2S 002: 2S -108.414682726 Ry :2PP002: 2P* -96.771290749 Ry :2P 002: 2P -94.083999095 Ry :3S 002: 3S -13.171433221 Ry :3PP002: 3P* -9.260380924 Ry :3P 002: 3P -8.891325587 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.968429 0.000000 14883.111419 14889.079848 :RTO002: 2 39.169849 0.000000 34991.581490 35030.751339 :RTO003: 3 13.991029 0.000000 0.000000 13.991029 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191059 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492731 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000869 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0001120 for atom 1 spin 1) 0.0000828 :BIG check (qbig,qrms,qtot) 0.373D-04 0.613D-04 0.828D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88608 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.163D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.676D+00 :INFO : Block 3 0.972D+00 :INFO : Block 4 0.142D+01 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.5293 Expected 0.6030 Next 0.5273 All 0.5349 :INFO : Bounds 0.225D+00 0.200D+00 0.190D+00 0.190D+00 :DIRM : MEMORY 5/8 RESCALE 3.101 RED 0.529 PRED 0.603 NEXT 0.527 :INFO : DMIXM and Projections 0.190D+00 0.527D+00 :DIRP : |BROYD|= 0.713D-03 |PRATT|= 0.204D-03 ANGLE= 5.7 DEGREES :DIRB : |BROYD|= 0.171D-02 |PRATT|= 0.511D-03 ANGLE= 15.1 DEGREES MSEC1 MIXING SCHEME WITH 0.190 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530595 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493353 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191188 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.267365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.967 0.000 0.000 -150.967 partial forces :FOR003: 3.ATOM 15.487 0.000 0.000 -15.487 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.967 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.487 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.967000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.487000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE020: 20. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34340E+00 :EFG001: EFG = 0.45110 *10**21 V / m**2 V20 TOT/SRF= 0.39066 -0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22555 0.00000 0.00000 -0.22555 0.00000 0.00000 0.00000 -0.22555 0.00000 0.00000 -0.22555 0.00000 0.00000 0.00000 0.45110 0.00000 0.00000 0.45110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14715E+00 :EFG002: EFG = -4.75022 *10**21 V / m**2 V20 TOT/SRF= -4.11381 0.00401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37511 0.00000 0.00000 2.37511 0.00000 0.00000 0.00000 2.37511 0.00000 0.00000 2.37511 0.00000 0.00000 0.00000 -4.75022 0.00000 0.00000 -4.75022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51458E+00 :EFG003: EFG = -0.10891 *10**21 V / m**2 V20 TOT/SRF= -0.09432 -0.00594 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05446 0.00000 0.00000 0.05446 0.00000 0.00000 0.00000 0.05446 0.00000 0.00000 0.05446 0.00000 0.00000 0.00000 -0.10891 0.00000 0.00000 -0.10891 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.942 0.000 0.000 -701.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.636 0.000 0.000 -15.636 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4373876E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4373876E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052968E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543657E-02 :DEN : DENSITY INTEGRALS = -5974.788337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54149 -0.60147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07528 0.54149 -0.46621 v5,v5c,v5x -1.36900 -0.60147 -0.76753 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503925 -3.5503925 -3.5424092 -3.5424092 -3.5408014 :EIG00006: -3.5389904 -2.9735441 -2.9731765 -2.1784441 -2.1783915 :EIG00011: -2.1778585 -2.1777039 -2.1769376 -2.1769376 -2.1768055 :EIG00016: -2.1768055 -2.1758202 -2.1757828 -0.4964072 -0.3970725 :EIG00021: -0.0042809 0.0926111 0.1388450 0.1388450 0.1745822 :EIG00026: 0.2345284 0.2345284 0.2748416 0.2942677 0.3493636 :EIG00031: 0.3573417 0.3573417 0.3963597 0.4765566 0.5781445 :EIG00036: 0.5781445 0.6145740 0.7295431 0.7631263 0.8250580 :EIG00041: 0.8250580 0.8258185 0.9271392 1.0977437 1.1368021 :EIG00046: 1.1368021 1.1625787 1.2067993 1.2196244 1.2196244 :EIG00051: 1.3340139 1.3739168 1.5009526 1.5083504 1.5083504 :EIG00056: 1.6337274 1.6337274 1.6416022 1.7081970 1.7081970 :EIG00061: 1.7565613 1.7743399 1.8146879 1.9700105 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124902 0.178399 2.00000000 :BAN00025: 25 0.140727 0.207490 2.00000000 :BAN00026: 26 0.181943 0.245601 2.00000000 :BAN00027: 27 0.209043 0.251834 2.00000000 :BAN00028: 28 0.217408 0.298456 2.00000000 :BAN00029: 29 0.223485 0.316662 2.00000000 :BAN00030: 30 0.231825 0.349364 1.95497787 :BAN00031: 31 0.288265 0.366969 1.88974765 :BAN00032: 32 0.288338 0.370983 1.86242297 :BAN00033: 33 0.323868 0.460671 0.17984321 :BAN00034: 34 0.324621 0.484774 0.11300831 :BAN00035: 35 0.404387 0.578145 0.00000000 :BAN00036: 36 0.404412 0.578273 0.00000000 :BAN00037: 37 0.614574 0.793062 0.00000000 :BAN00038: 38 0.626897 0.816466 0.00000000 :BAN00039: 39 0.691430 0.863126 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4115 6.4803 6.2260 0.0302 2.1452 4.3351 0.0000 1.3544 1.2617 1.2173 2.3925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3191 0.0974 0.4144 0.1361 6.1554 0.2696 0.0242 0.1898 :VZZ001: EFG INSIDE SPHERE 1 = 0.463805 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2004 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0051 2.0054 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0912 0.1246 1.6056 0.1388 0.0583 0.2468 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.781723 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619120 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3388 0.0725 0.0143 0.1395 0.1993 0.0000 0.0200 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1214 0.3113 0.1612 0.0645 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.130071 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.511118412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443171128 Ry :2S 001: 2S -59.369825547 Ry :2PP001: 2P* -51.071793005 Ry :2P 001: 2P -50.154390860 Ry :3S 001: 3S -6.037890560 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.278 0.000 0.000 552.278 :1S 002: 1S -860.282716877 Ry :2S 002: 2S -108.414681942 Ry :2PP002: 2P* -96.771290488 Ry :2P 002: 2P -94.083998767 Ry :3S 002: 3S -13.171415987 Ry :3PP002: 3P* -9.260363505 Ry :3P 002: 3P -8.891307814 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.968428 0.000000 14883.112738 14889.081166 :RTO002: 2 39.169241 0.000000 34991.581867 35030.751108 :RTO003: 3 13.991293 0.000000 0.000000 13.991293 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550662 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530595 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493353 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191188 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000576 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000257 :DIS : CHARGE DISTANCE ( 0.0000668 for atom 1 spin 1) 0.0000500 :BIG check (qbig,qrms,qtot) 0.223D-04 0.375D-04 0.500D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88610 DISTAN 0.397D-03 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.730D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.681D+00 :INFO : Block 3 0.982D+00 :INFO : Block 4 0.135D+01 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3920 Expected 0.5273 Next 0.3594 All 0.4306 :INFO : Bounds 0.379D+00 0.200D+00 0.278D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 3.104 RED 0.392 PRED 0.527 NEXT 0.359 :INFO : DMIXM and Projections 0.200D+00 0.359D+00 :DIRP : |BROYD|= 0.257D-03 |PRATT|= 0.704D-04 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.715D-03 |PRATT|= 0.232D-03 ANGLE= 24.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531000 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493099 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.267380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.664 0.000 0.000 -149.664 partial forces :FOR003: 3.ATOM 15.636 0.000 0.000 -15.636 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.664 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.636 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.636000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE021: 21. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34340E+00 :EFG001: EFG = 0.44486 *10**21 V / m**2 V20 TOT/SRF= 0.38526 -0.00990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22243 0.00000 0.00000 -0.22243 0.00000 0.00000 0.00000 -0.22243 0.00000 0.00000 -0.22243 0.00000 0.00000 0.00000 0.44486 0.00000 0.00000 0.44486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75177 *10**21 V / m**2 V20 TOT/SRF= -4.11515 0.00401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37588 0.00000 0.00000 2.37588 0.00000 0.00000 0.00000 2.37588 0.00000 0.00000 2.37588 0.00000 0.00000 0.00000 -4.75177 0.00000 0.00000 -4.75177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51459E+00 :EFG003: EFG = -0.10883 *10**21 V / m**2 V20 TOT/SRF= -0.09425 -0.00591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05442 0.00000 0.00000 0.05442 0.00000 0.00000 0.00000 0.05442 0.00000 0.00000 0.05442 0.00000 0.00000 0.00000 -0.10883 0.00000 0.00000 -0.10883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.912 0.000 0.000 -701.912 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.677 0.000 0.000 -15.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371869E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371869E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543489E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543489E-02 :DEN : DENSITY INTEGRALS = -5974.786730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54150 -0.60148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07528 0.54150 -0.46621 v5,v5c,v5x -1.36901 -0.60148 -0.76753 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503905 -3.5503905 -3.5424071 -3.5424071 -3.5407966 :EIG00006: -3.5389856 -2.9735250 -2.9731573 -2.1784690 -2.1784165 :EIG00011: -2.1778835 -2.1777289 -2.1769625 -2.1769625 -2.1768303 :EIG00016: -2.1768303 -2.1758449 -2.1758075 -0.4964158 -0.3970822 :EIG00021: -0.0042843 0.0926082 0.1388431 0.1388431 0.1745815 :EIG00026: 0.2345244 0.2345244 0.2748434 0.2942698 0.3493641 :EIG00031: 0.3573418 0.3573418 0.3963610 0.4765514 0.5781412 :EIG00036: 0.5781412 0.6145699 0.7295415 0.7631256 0.8250567 :EIG00041: 0.8250567 0.8258163 0.9271389 1.0977470 1.1368020 :EIG00046: 1.1368020 1.1625786 1.2067938 1.2196213 1.2196213 :EIG00051: 1.3340113 1.3739117 1.5009495 1.5083479 1.5083479 :EIG00056: 1.6337282 1.6337282 1.6416011 1.7081963 1.7081963 :EIG00061: 1.7565611 1.7743406 1.8146867 1.9700120 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124899 0.178394 2.00000000 :BAN00025: 25 0.140724 0.207489 2.00000000 :BAN00026: 26 0.181940 0.245597 2.00000000 :BAN00027: 27 0.209043 0.251834 2.00000000 :BAN00028: 28 0.217409 0.298458 2.00000000 :BAN00029: 29 0.223486 0.316662 2.00000000 :BAN00030: 30 0.231821 0.349365 1.95498101 :BAN00031: 31 0.288266 0.366968 1.88974700 :BAN00032: 32 0.288339 0.370982 1.86242154 :BAN00033: 33 0.323871 0.460669 0.17983762 :BAN00034: 34 0.324623 0.484770 0.11301283 :BAN00035: 35 0.404389 0.578141 0.00000000 :BAN00036: 36 0.404414 0.578269 0.00000000 :BAN00037: 37 0.614570 0.793060 0.00000000 :BAN00038: 38 0.626896 0.816463 0.00000000 :BAN00039: 39 0.691431 0.863126 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155835 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4115 6.4803 6.2259 0.0302 2.1452 4.3351 0.0000 1.3544 1.2617 1.2173 2.3925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3191 0.0973 0.4144 0.1360 6.1554 0.2696 0.0242 0.1898 :VZZ001: EFG INSIDE SPHERE 1 = 0.464635 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850022 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2004 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0051 2.0054 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0912 0.1246 1.6056 0.1388 0.0583 0.2468 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.781937 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3388 0.0725 0.0143 0.1395 0.1993 0.0000 0.0200 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1214 0.3113 0.1612 0.0645 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.130069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.511576478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.46789838 = 26.1534175819 sum_i Sigma_oo(i)*n(i)/2= 81.7419038089 *n/2= 81.8064027415 :EORB -0.637748434082 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443190175 Ry :2S 001: 2S -59.369832747 Ry :2PP001: 2P* -51.071801905 Ry :2P 001: 2P -50.154399610 Ry :3S 001: 3S -6.037887245 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.289 0.000 0.000 552.289 :1S 002: 1S -860.282743116 Ry :2S 002: 2S -108.414708659 Ry :2PP002: 2P* -96.771317099 Ry :2P 002: 2P -94.084025391 Ry :3S 002: 3S -13.171441884 Ry :3PP002: 3P* -9.260389221 Ry :3P 002: 3P -8.891333436 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.968427 0.000000 14883.113050 14889.081477 :RTO002: 2 39.169642 0.000000 34991.581900 35030.751542 :RTO003: 3 13.991182 0.000000 0.000000 13.991182 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500043 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531000 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493099 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000061 :DIS : CHARGE DISTANCE ( 0.0000140 for atom 2 spin 1) 0.0000088 :BIG check (qbig,qrms,qtot) 0.466D-05 0.676D-05 0.884D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.120D-03 % :CHARG: CLM CHARGE TOTAL 3.07251 DISTAN 0.168D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.695D+00 :INFO : Block 3 0.945D+00 :INFO : Block 4 0.136D+01 :INFO : Dynamic rescale 0.305D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.2685 Expected 0.3594 Next 0.7358 All 0.2375 :INFO : Bounds 0.400D+00 0.200D+00 0.136D+00 0.136D+00 :DIRM : MEMORY 7/8 RESCALE 3.049 RED 0.268 PRED 0.359 NEXT 0.736 :INFO : DMIXM and Projections 0.136D+00 0.736D+00 :DIRP : |BROYD|= 0.475D-04 |PRATT|= 0.142D-04 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.374D-04 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531059 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493071 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.267371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.623 0.000 0.000 -149.623 partial forces :FOR003: 3.ATOM 15.677 0.000 0.000 -15.677 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.623 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.677 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.623000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.677000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE022: 22. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34340E+00 :EFG001: EFG = 0.44366 *10**21 V / m**2 V20 TOT/SRF= 0.38422 -0.00990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22183 0.00000 0.00000 -0.22183 0.00000 0.00000 0.00000 -0.22183 0.00000 0.00000 -0.22183 0.00000 0.00000 0.00000 0.44366 0.00000 0.00000 0.44366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75220 *10**21 V / m**2 V20 TOT/SRF= -4.11553 0.00401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37610 0.00000 0.00000 2.37610 0.00000 0.00000 0.00000 2.37610 0.00000 0.00000 2.37610 0.00000 0.00000 0.00000 -4.75220 0.00000 0.00000 -4.75220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51459E+00 :EFG003: EFG = -0.10882 *10**21 V / m**2 V20 TOT/SRF= -0.09424 -0.00591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 -0.10882 0.00000 0.00000 -0.10882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.984 0.000 0.000 -701.984 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.685 0.000 0.000 -15.685 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371477E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371477E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052523E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052523E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543503E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543503E-02 :DEN : DENSITY INTEGRALS = -5974.786746 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54150 -0.60148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07528 0.54150 -0.46621 v5,v5c,v5x -1.36901 -0.60148 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503907 -3.5503907 -3.5424074 -3.5424074 -3.5407963 :EIG00006: -3.5389854 -2.9735229 -2.9731553 -2.1784693 -2.1784168 :EIG00011: -2.1778837 -2.1777292 -2.1769626 -2.1769626 -2.1768304 :EIG00016: -2.1768304 -2.1758449 -2.1758075 -0.4964167 -0.3970832 :EIG00021: -0.0042844 0.0926079 0.1388428 0.1388428 0.1745812 :EIG00026: 0.2345239 0.2345239 0.2748435 0.2942697 0.3493638 :EIG00031: 0.3573416 0.3573416 0.3963607 0.4765512 0.5781408 :EIG00036: 0.5781408 0.6145695 0.7295412 0.7631254 0.8250567 :EIG00041: 0.8250567 0.8258159 0.9271390 1.0977475 1.1368019 :EIG00046: 1.1368019 1.1625784 1.2067935 1.2196210 1.2196210 :EIG00051: 1.3340110 1.3739111 1.5009494 1.5083478 1.5083478 :EIG00056: 1.6337284 1.6337284 1.6416012 1.7081961 1.7081961 :EIG00061: 1.7565610 1.7743408 1.8146864 1.9700122 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124898 0.178393 2.00000000 :BAN00025: 25 0.140724 0.207489 2.00000000 :BAN00026: 26 0.181939 0.245597 2.00000000 :BAN00027: 27 0.209042 0.251834 2.00000000 :BAN00028: 28 0.217409 0.298458 2.00000000 :BAN00029: 29 0.223486 0.316662 2.00000000 :BAN00030: 30 0.231821 0.349365 1.95498077 :BAN00031: 31 0.288266 0.366968 1.88974822 :BAN00032: 32 0.288339 0.370981 1.86242172 :BAN00033: 33 0.323871 0.460669 0.17983648 :BAN00034: 34 0.324623 0.484769 0.11301282 :BAN00035: 35 0.404389 0.578141 0.00000000 :BAN00036: 36 0.404414 0.578269 0.00000000 :BAN00037: 37 0.614570 0.793060 0.00000000 :BAN00038: 38 0.626896 0.816463 0.00000000 :BAN00039: 39 0.691431 0.863125 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4115 6.4799 6.2291 0.0302 2.1446 4.3352 0.0000 1.3541 1.2664 1.2159 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.624811 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848339 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5589 1.0564 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0909 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772888 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618602 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131175 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523664632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443192782 Ry :2S 001: 2S -59.369834626 Ry :2PP001: 2P* -51.071803925 Ry :2P 001: 2P -50.154401618 Ry :3S 001: 3S -6.037887326 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.340 0.000 0.000 552.340 :1S 002: 1S -860.282738884 Ry :2S 002: 2S -108.414705545 Ry :2PP002: 2P* -96.771313756 Ry :2P 002: 2P -94.084022078 Ry :3S 002: 3S -13.171441994 Ry :3PP002: 3P* -9.260389340 Ry :3P 002: 3P -8.891333608 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966885 0.000000 14883.113096 14889.079981 :RTO002: 2 39.153893 0.000000 34991.581800 35030.735692 :RTO003: 3 13.991086 0.000000 0.000000 13.991086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7490944 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1576740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531059 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493071 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035033 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015081 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004867 :DIS : CHARGE DISTANCE ( 0.0035033 for atom 1 spin 1) 0.0018327 :BIG check (qbig,qrms,qtot) 0.117D-02 0.157D-02 0.183D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.846D-02 % :CHARG: CLM CHARGE TOTAL 3.07251 DISTAN 0.199D-01 % :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.688D+00 :INFO : Block 3 0.951D+00 :INFO : Block 4 0.139D+01 :INFO : Dynamic rescale 0.309D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 97.3583 Expected 0.7358 Next 0.0129 All 112.5222 :INFO : Bounds 0.680D-01 0.200D+00 0.776D+01 0.680D-01 :DIRM : MEMORY 8/8 RESCALE 3.093 RED 97.358 PRED 0.736 NEXT 0.013 :INFO : DMIXM and Projections 0.680D-01 0.129D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.507D-03 ANGLE= 50.7 DEGREES :DIRB : |BROYD|= 0.339D-03 |PRATT|= 0.211D-02 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493073 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191172 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275631 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.644 0.000 0.000 -149.644 partial forces :FOR003: 3.ATOM 15.685 0.000 0.000 -15.685 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 -149.644 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.685 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 -149.644000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.685000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE023: 23. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34341E+00 :EFG001: EFG = 0.44643 *10**21 V / m**2 V20 TOT/SRF= 0.38662 -0.00988 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22321 0.00000 0.00000 -0.22321 0.00000 0.00000 0.00000 -0.22321 0.00000 0.00000 -0.22321 0.00000 0.00000 0.00000 0.44643 0.00000 0.00000 0.44643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75154 *10**21 V / m**2 V20 TOT/SRF= -4.11496 0.00401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37577 0.00000 0.00000 2.37577 0.00000 0.00000 0.00000 2.37577 0.00000 0.00000 2.37577 0.00000 0.00000 0.00000 -4.75154 0.00000 0.00000 -4.75154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51458E+00 :EFG003: EFG = -0.10886 *10**21 V / m**2 V20 TOT/SRF= -0.09428 -0.00593 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05443 0.00000 0.00000 0.05443 0.00000 0.00000 0.00000 0.05443 0.00000 0.00000 0.05443 0.00000 0.00000 0.00000 -0.10886 0.00000 0.00000 -0.10886 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.780 0.000 0.000 -701.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.682 0.000 0.000 -15.682 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052693E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543557E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543557E-02 :DEN : DENSITY INTEGRALS = -5974.786799 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54148 -0.60146 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07527 0.54148 -0.46621 v5,v5c,v5x -1.36900 -0.60146 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503881 -3.5503881 -3.5424048 -3.5424048 -3.5407954 :EIG00006: -3.5389845 -2.9735325 -2.9731649 -2.1784676 -2.1784151 :EIG00011: -2.1778821 -2.1777275 -2.1769609 -2.1769609 -2.1768287 :EIG00016: -2.1768287 -2.1758433 -2.1758059 -0.4964125 -0.3970804 :EIG00021: -0.0042830 0.0926137 0.1388469 0.1388469 0.1745875 :EIG00026: 0.2345273 0.2345273 0.2748444 0.2942723 0.3493683 :EIG00031: 0.3573444 0.3573444 0.3963646 0.4765510 0.5781408 :EIG00036: 0.5781408 0.6145712 0.7295446 0.7631256 0.8250568 :EIG00041: 0.8250568 0.8258168 0.9271382 1.0977422 1.1368023 :EIG00046: 1.1368023 1.1625772 1.2067926 1.2196209 1.2196209 :EIG00051: 1.3340100 1.3739134 1.5009507 1.5083469 1.5083469 :EIG00056: 1.6337272 1.6337272 1.6416068 1.7081984 1.7081984 :EIG00061: 1.7565598 1.7743427 1.8146866 1.9700083 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124903 0.178396 2.00000000 :BAN00025: 25 0.140726 0.207490 2.00000000 :BAN00026: 26 0.181943 0.245601 2.00000000 :BAN00027: 27 0.209048 0.251839 2.00000000 :BAN00028: 28 0.217413 0.298461 2.00000000 :BAN00029: 29 0.223491 0.316664 2.00000000 :BAN00030: 30 0.231825 0.349369 1.95498503 :BAN00031: 31 0.288270 0.366971 1.88973468 :BAN00032: 32 0.288343 0.370985 1.86241451 :BAN00033: 33 0.323874 0.460670 0.17985016 :BAN00034: 34 0.324626 0.484771 0.11301562 :BAN00035: 35 0.404390 0.578141 0.00000000 :BAN00036: 36 0.404415 0.578269 0.00000000 :BAN00037: 37 0.614571 0.793060 0.00000000 :BAN00038: 38 0.626894 0.816465 0.00000000 :BAN00039: 39 0.691430 0.863128 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4114 6.4799 6.2291 0.0302 2.1446 4.3352 0.0000 1.3541 1.2663 1.2159 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.624354 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848343 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5589 1.0564 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0909 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772811 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618614 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131175 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523546689 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443194754 Ry :2S 001: 2S -59.369838346 Ry :2PP001: 2P* -51.071807485 Ry :2P 001: 2P -50.154405189 Ry :3S 001: 3S -6.037885936 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.217 0.000 0.000 552.217 :1S 002: 1S -860.282741275 Ry :2S 002: 2S -108.414706477 Ry :2PP002: 2P* -96.771314949 Ry :2P 002: 2P -94.084023236 Ry :3S 002: 3S -13.171440298 Ry :3PP002: 3P* -9.260387662 Ry :3P 002: 3P -8.891331901 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966811 0.000000 14883.113164 14889.079975 :RTO002: 2 39.153815 0.000000 34991.581892 35030.735707 :RTO003: 3 13.991136 0.000000 0.000000 13.991136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7491133 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1576496 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476294 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186135 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493073 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191172 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034566 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004776 :DIS : CHARGE DISTANCE ( 0.0034566 for atom 1 spin 1) 0.0018126 :BIG check (qbig,qrms,qtot) 0.115D-02 0.155D-02 0.181D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.834D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.197D-01 % :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.682D+00 :INFO : Block 3 0.964D+00 :INFO : Block 4 0.140D+01 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.9871 Expected 0.0129 Next 0.0034 All 0.9880 :INFO : Bounds 0.688D-01 0.200D+00 0.290D+02 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 3.099 RED 0.987 PRED 0.013 NEXT 0.003 :INFO : DMIXM and Projections 0.688D-01 0.344D-02 :DIRP : |BROYD|= 0.133D-03 |PRATT|= 0.507D-03 ANGLE= 127.1 DEGREES :DIRB : |BROYD|= 0.366D-03 |PRATT|= 0.211D-02 ANGLE= 122.9 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531060 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493069 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191157 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275627 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.563 0.000 0.000 -149.563 partial forces :FOR003: 3.ATOM 15.682 0.000 0.000 -15.682 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.682 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.682000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE024: 24. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34339E+00 :EFG001: EFG = 0.44308 *10**21 V / m**2 V20 TOT/SRF= 0.38372 -0.00990 V22 TOT/SRF= 0.00000 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 0.44308 0.00000 0.00000 0.44308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75248 *10**21 V / m**2 V20 TOT/SRF= -4.11577 0.00401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37624 0.00000 0.00000 2.37624 0.00000 0.00000 0.00000 2.37624 0.00000 0.00000 2.37624 0.00000 0.00000 0.00000 -4.75248 0.00000 0.00000 -4.75248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51459E+00 :EFG003: EFG = -0.10882 *10**21 V / m**2 V20 TOT/SRF= -0.09424 -0.00591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 -0.10882 0.00000 0.00000 -0.10882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.146 0.000 0.000 -702.146 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.684 0.000 0.000 -15.684 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371357E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371357E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543528E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543528E-02 :DEN : DENSITY INTEGRALS = -5974.786993 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54150 -0.60148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07529 0.54150 -0.46621 v5,v5c,v5x -1.36901 -0.60148 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503913 -3.5503913 -3.5424080 -3.5424080 -3.5407958 :EIG00006: -3.5389848 -2.9735218 -2.9731542 -2.1784669 -2.1784143 :EIG00011: -2.1778813 -2.1777267 -2.1769600 -2.1769600 -2.1768278 :EIG00016: -2.1768278 -2.1758423 -2.1758049 -0.4964173 -0.3970834 :EIG00021: -0.0042841 0.0926071 0.1388423 0.1388423 0.1745802 :EIG00026: 0.2345235 0.2345235 0.2748438 0.2942697 0.3493628 :EIG00031: 0.3573414 0.3573414 0.3963598 0.4765518 0.5781410 :EIG00036: 0.5781410 0.6145694 0.7295405 0.7631255 0.8250569 :EIG00041: 0.8250569 0.8258158 0.9271391 1.0977484 1.1368018 :EIG00046: 1.1368018 1.1625787 1.2067943 1.2196211 1.2196211 :EIG00051: 1.3340111 1.3739107 1.5009494 1.5083483 1.5083483 :EIG00056: 1.6337286 1.6337286 1.6416003 1.7081959 1.7081959 :EIG00061: 1.7565612 1.7743405 1.8146865 1.9700130 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124898 0.178393 2.00000000 :BAN00025: 25 0.140724 0.207489 2.00000000 :BAN00026: 26 0.181939 0.245596 2.00000000 :BAN00027: 27 0.209041 0.251833 2.00000000 :BAN00028: 28 0.217409 0.298458 2.00000000 :BAN00029: 29 0.223485 0.316662 2.00000000 :BAN00030: 30 0.231820 0.349364 1.95497895 :BAN00031: 31 0.288265 0.366968 1.88975325 :BAN00032: 32 0.288338 0.370981 1.86242310 :BAN00033: 33 0.323870 0.460669 0.17983281 :BAN00034: 34 0.324623 0.484770 0.11301189 :BAN00035: 35 0.404388 0.578141 0.00000000 :BAN00036: 36 0.404414 0.578269 0.00000000 :BAN00037: 37 0.614569 0.793060 0.00000000 :BAN00038: 38 0.626896 0.816463 0.00000000 :BAN00039: 39 0.691431 0.863125 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4115 6.4799 6.2291 0.0302 2.1446 4.3352 0.0000 1.3541 1.2664 1.2159 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.625163 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848338 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5589 1.0564 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0909 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772822 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618601 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131174 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523622174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443190263 Ry :2S 001: 2S -59.369833542 Ry :2PP001: 2P* -51.071802656 Ry :2P 001: 2P -50.154400365 Ry :3S 001: 3S -6.037887508 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.441 0.000 0.000 552.441 :1S 002: 1S -860.282731607 Ry :2S 002: 2S -108.414699314 Ry :2PP002: 2P* -96.771307307 Ry :2P 002: 2P -94.084015658 Ry :3S 002: 3S -13.171439219 Ry :3PP002: 3P* -9.260386598 Ry :3P 002: 3P -8.891330933 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966893 0.000000 14883.113057 14889.079950 :RTO002: 2 39.153892 0.000000 34991.581695 35030.735587 :RTO003: 3 13.991080 0.000000 0.000000 13.991080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7490921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1576779 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476243 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531060 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493069 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191157 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015072 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004871 :DIS : CHARGE DISTANCE ( 0.0035064 for atom 1 spin 1) 0.0018336 :BIG check (qbig,qrms,qtot) 0.117D-02 0.157D-02 0.183D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.847D-02 % :CHARG: CLM CHARGE TOTAL 3.07251 DISTAN 0.199D-01 % :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.677D+00 :INFO : Block 3 0.975D+00 :INFO : Block 4 0.140D+01 :INFO : Dynamic rescale 0.311D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 1.0142 Expected 0.0034 Next 0.0038 All 1.0132 :INFO : Bounds 0.679D-01 0.200D+00 0.260D+02 0.679D-01 :DIRM : MEMORY 8/8 RESCALE 3.106 RED 1.014 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.679D-01 0.385D-02 :DIRP : |BROYD|= 0.106D-04 |PRATT|= 0.509D-03 ANGLE= 160.0 DEGREES :DIRB : |BROYD|= 0.469D-04 |PRATT|= 0.211D-02 ANGLE= 153.1 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550226 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191159 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275632 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.705 0.000 0.000 -149.705 partial forces :FOR003: 3.ATOM 15.684 0.000 0.000 -15.684 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 -149.705 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.684 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 -149.705000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.684000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE025: 25. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34339E+00 :EFG001: EFG = 0.44291 *10**21 V / m**2 V20 TOT/SRF= 0.38357 -0.00990 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22146 0.00000 0.00000 -0.22146 0.00000 0.00000 0.00000 -0.22146 0.00000 0.00000 -0.22146 0.00000 0.00000 0.00000 0.44291 0.00000 0.00000 0.44291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75250 *10**21 V / m**2 V20 TOT/SRF= -4.11579 0.00401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37625 0.00000 0.00000 2.37625 0.00000 0.00000 0.00000 2.37625 0.00000 0.00000 2.37625 0.00000 0.00000 0.00000 -4.75250 0.00000 0.00000 -4.75250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51459E+00 :EFG003: EFG = -0.10881 *10**21 V / m**2 V20 TOT/SRF= -0.09423 -0.00591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 -0.10881 0.00000 0.00000 -0.10881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.204 0.000 0.000 -702.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.681 0.000 0.000 -15.681 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371313E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371313E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052509E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052509E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543522E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543522E-02 :DEN : DENSITY INTEGRALS = -5974.787098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54150 -0.60148 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07529 0.54150 -0.46621 v5,v5c,v5x -1.36902 -0.60148 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503919 -3.5503919 -3.5424085 -3.5424085 -3.5407960 :EIG00006: -3.5389850 -2.9735206 -2.9731530 -2.1784658 -2.1784132 :EIG00011: -2.1778802 -2.1777256 -2.1769589 -2.1769589 -2.1768267 :EIG00016: -2.1768267 -2.1758412 -2.1758038 -0.4964178 -0.3970835 :EIG00021: -0.0042842 0.0926058 0.1388414 0.1388414 0.1745787 :EIG00026: 0.2345229 0.2345229 0.2748437 0.2942691 0.3493618 :EIG00031: 0.3573408 0.3573408 0.3963589 0.4765523 0.5781413 :EIG00036: 0.5781413 0.6145693 0.7295398 0.7631256 0.8250569 :EIG00041: 0.8250569 0.8258158 0.9271394 1.0977496 1.1368017 :EIG00046: 1.1368017 1.1625791 1.2067950 1.2196214 1.2196214 :EIG00051: 1.3340116 1.3739105 1.5009493 1.5083487 1.5083487 :EIG00056: 1.6337289 1.6337289 1.6415989 1.7081954 1.7081954 :EIG00061: 1.7565616 1.7743399 1.8146866 1.9700140 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124897 0.178393 2.00000000 :BAN00025: 25 0.140723 0.207489 2.00000000 :BAN00026: 26 0.181938 0.245595 2.00000000 :BAN00027: 27 0.209040 0.251832 2.00000000 :BAN00028: 28 0.217408 0.298457 2.00000000 :BAN00029: 29 0.223484 0.316662 2.00000000 :BAN00030: 30 0.231820 0.349363 1.95497776 :BAN00031: 31 0.288264 0.366967 1.88975650 :BAN00032: 32 0.288337 0.370980 1.86242500 :BAN00033: 33 0.323870 0.460669 0.17982971 :BAN00034: 34 0.324622 0.484770 0.11301102 :BAN00035: 35 0.404388 0.578141 0.00000000 :BAN00036: 36 0.404413 0.578269 0.00000000 :BAN00037: 37 0.614569 0.793061 0.00000000 :BAN00038: 38 0.626897 0.816462 0.00000000 :BAN00039: 39 0.691432 0.863125 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158494 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4115 6.4799 6.2291 0.0302 2.1446 4.3353 0.0000 1.3541 1.2664 1.2159 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.625233 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848334 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5589 1.0564 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0909 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772826 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618599 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131175 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523618235 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443187369 Ry :2S 001: 2S -59.369831218 Ry :2PP001: 2P* -51.071800220 Ry :2P 001: 2P -50.154397940 Ry :3S 001: 3S -6.037887791 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.473 0.000 0.000 552.473 :1S 002: 1S -860.282729846 Ry :2S 002: 2S -108.414697764 Ry :2PP002: 2P* -96.771305723 Ry :2P 002: 2P -94.084014078 Ry :3S 002: 3S -13.171438050 Ry :3PP002: 3P* -9.260385436 Ry :3P 002: 3P -8.891329778 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966913 0.000000 14883.113004 14889.079918 :RTO002: 2 39.153885 0.000000 34991.581680 35030.735565 :RTO003: 3 13.991074 0.000000 0.000000 13.991074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7490877 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1576858 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6185987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550226 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191159 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0035180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004893 :DIS : CHARGE DISTANCE ( 0.0035180 for atom 1 spin 1) 0.0018396 :BIG check (qbig,qrms,qtot) 0.117D-02 0.158D-02 0.184D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.849D-02 % :CHARG: CLM CHARGE TOTAL 3.07251 DISTAN 0.200D-01 % :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.678D+00 :INFO : Block 3 0.974D+00 :INFO : Block 4 0.140D+01 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0028 Expected 0.0038 Next 0.0032 All 1.0029 :INFO : Bounds 0.677D-01 0.200D+00 0.317D+02 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 3.097 RED 1.003 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.677D-01 0.315D-02 :DIRP : |BROYD|= 0.206D-04 |PRATT|= 0.507D-03 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.885D-04 |PRATT|= 0.211D-02 ANGLE= 24.0 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191154 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.731 0.000 0.000 -149.731 partial forces :FOR003: 3.ATOM 15.681 0.000 0.000 -15.681 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.731 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.681 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.731000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.681000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE026: 26. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34340E+00 :EFG001: EFG = 0.44328 *10**21 V / m**2 V20 TOT/SRF= 0.38389 -0.00989 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22164 0.00000 0.00000 -0.22164 0.00000 0.00000 0.00000 -0.22164 0.00000 0.00000 -0.22164 0.00000 0.00000 0.00000 0.44328 0.00000 0.00000 0.44328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75250 *10**21 V / m**2 V20 TOT/SRF= -4.11579 0.00401 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37625 0.00000 0.00000 2.37625 0.00000 0.00000 0.00000 2.37625 0.00000 0.00000 2.37625 0.00000 0.00000 0.00000 -4.75250 0.00000 0.00000 -4.75250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51459E+00 :EFG003: EFG = -0.10882 *10**21 V / m**2 V20 TOT/SRF= -0.09424 -0.00591 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 0.05441 0.00000 0.00000 0.05441 0.00000 0.00000 0.00000 -0.10882 0.00000 0.00000 -0.10882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.124 0.000 0.000 -702.124 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.687 0.000 0.000 -15.687 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371387E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371387E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052535E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052535E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543544E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543544E-02 :DEN : DENSITY INTEGRALS = -5974.786980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54150 -0.60147 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07528 0.54150 -0.46621 v5,v5c,v5x -1.36901 -0.60147 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503907 -3.5503907 -3.5424074 -3.5424074 -3.5407958 :EIG00006: -3.5389848 -2.9735229 -2.9731552 -2.1784671 -2.1784145 :EIG00011: -2.1778815 -2.1777269 -2.1769601 -2.1769601 -2.1768280 :EIG00016: -2.1768280 -2.1758424 -2.1758050 -0.4964168 -0.3970833 :EIG00021: -0.0042839 0.0926083 0.1388429 0.1388429 0.1745815 :EIG00026: 0.2345239 0.2345239 0.2748439 0.2942701 0.3493638 :EIG00031: 0.3573418 0.3573418 0.3963607 0.4765517 0.5781407 :EIG00036: 0.5781407 0.6145696 0.7295412 0.7631254 0.8250569 :EIG00041: 0.8250569 0.8258157 0.9271390 1.0977475 1.1368018 :EIG00046: 1.1368018 1.1625783 1.2067939 1.2196210 1.2196210 :EIG00051: 1.3340108 1.3739110 1.5009497 1.5083480 1.5083480 :EIG00056: 1.6337284 1.6337284 1.6416016 1.7081963 1.7081963 :EIG00061: 1.7565608 1.7743409 1.8146864 1.9700122 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124898 0.178393 2.00000000 :BAN00025: 25 0.140724 0.207489 2.00000000 :BAN00026: 26 0.181939 0.245597 2.00000000 :BAN00027: 27 0.209043 0.251834 2.00000000 :BAN00028: 28 0.217409 0.298459 2.00000000 :BAN00029: 29 0.223486 0.316662 2.00000000 :BAN00030: 30 0.231821 0.349365 1.95498024 :BAN00031: 31 0.288266 0.366968 1.88974935 :BAN00032: 32 0.288339 0.370982 1.86242146 :BAN00033: 33 0.323871 0.460669 0.17983630 :BAN00034: 34 0.324624 0.484770 0.11301264 :BAN00035: 35 0.404389 0.578141 0.00000000 :BAN00036: 36 0.404414 0.578269 0.00000000 :BAN00037: 37 0.614570 0.793060 0.00000000 :BAN00038: 38 0.626896 0.816463 0.00000000 :BAN00039: 39 0.691431 0.863126 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4114 6.4799 6.2291 0.0302 2.1446 4.3352 0.0000 1.3541 1.2664 1.2159 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.624981 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848340 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5589 1.0564 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1092 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0909 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772796 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618603 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131174 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523608871 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443191628 Ry :2S 001: 2S -59.369835044 Ry :2PP001: 2P* -51.071804174 Ry :2P 001: 2P -50.154401881 Ry :3S 001: 3S -6.037887259 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.431 0.000 0.000 552.431 :1S 002: 1S -860.282731275 Ry :2S 002: 2S -108.414699022 Ry :2PP002: 2P* -96.771306998 Ry :2P 002: 2P -94.084015351 Ry :3S 002: 3S -13.171439359 Ry :3PP002: 3P* -9.260386742 Ry :3P 002: 3P -8.891331084 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966877 0.000000 14883.113086 14889.079962 :RTO002: 2 39.153893 0.000000 34991.581687 35030.735580 :RTO003: 3 13.991084 0.000000 0.000000 13.991084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7490957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1576717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476268 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191154 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0015036 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004851 :DIS : CHARGE DISTANCE ( 0.0034964 for atom 1 spin 1) 0.0018283 :BIG check (qbig,qrms,qtot) 0.117D-02 0.157D-02 0.183D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.844D-02 % :CHARG: CLM CHARGE TOTAL 3.07251 DISTAN 0.199D-01 % :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.675D+00 :INFO : Block 3 0.977D+00 :INFO : Block 4 0.141D+01 :INFO : Dynamic rescale 0.313D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.9947 Expected 0.0032 Next 0.0045 All 0.9944 :INFO : Bounds 0.681D-01 0.200D+00 0.224D+02 0.681D-01 :DIRM : MEMORY 8/8 RESCALE 3.127 RED 0.995 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.681D-01 0.447D-02 :DIRP : |BROYD|= 0.162D-03 |PRATT|= 0.512D-03 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.606D-03 |PRATT|= 0.211D-02 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492836 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275631 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.693 0.000 0.000 -149.693 partial forces :FOR003: 3.ATOM 15.687 0.000 0.000 -15.687 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.693 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.687 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.687000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE027: 27. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34343E+00 :EFG001: EFG = 0.44728 *10**21 V / m**2 V20 TOT/SRF= 0.38736 -0.00984 V22 TOT/SRF= 0.00000 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 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75228 *10**21 V / m**2 V20 TOT/SRF= -4.11559 0.00399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37614 0.00000 0.00000 2.37614 0.00000 0.00000 0.00000 2.37614 0.00000 0.00000 2.37614 0.00000 0.00000 0.00000 -4.75228 0.00000 0.00000 -4.75228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51457E+00 :EFG003: EFG = -0.10888 *10**21 V / m**2 V20 TOT/SRF= -0.09430 -0.00595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05444 0.00000 0.00000 0.05444 0.00000 0.00000 0.00000 0.05444 0.00000 0.00000 0.05444 0.00000 0.00000 0.00000 -0.10888 0.00000 0.00000 -0.10888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.783 0.000 0.000 -701.783 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.718 0.000 0.000 -15.718 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372029E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543663E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543663E-02 :DEN : DENSITY INTEGRALS = -5974.786173 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54147 -0.60143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07526 0.54147 -0.46621 v5,v5c,v5x -1.36897 -0.60143 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503829 -3.5503829 -3.5423997 -3.5423997 -3.5407996 :EIG00006: -3.5389887 -2.9735316 -2.9731640 -2.1784780 -2.1784255 :EIG00011: -2.1778924 -2.1777378 -2.1769704 -2.1769704 -2.1768382 :EIG00016: -2.1768382 -2.1758525 -2.1758151 -0.4964119 -0.3970840 :EIG00021: -0.0042819 0.0926241 0.1388498 0.1388498 0.1745998 :EIG00026: 0.2345283 0.2345283 0.2748421 0.2942718 0.3493776 :EIG00031: 0.3573464 0.3573464 0.3963728 0.4765479 0.5781353 :EIG00036: 0.5781353 0.6145712 0.7295498 0.7631225 0.8250574 :EIG00041: 0.8250574 0.8258134 0.9271364 1.0977360 1.1368027 :EIG00046: 1.1368027 1.1625733 1.2067876 1.2196178 1.2196178 :EIG00051: 1.3340053 1.3739128 1.5009528 1.5083439 1.5083439 :EIG00056: 1.6337262 1.6337262 1.6416177 1.7082021 1.7082021 :EIG00061: 1.7565549 1.7743458 1.8146857 1.9700025 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124910 0.178394 2.00000000 :BAN00025: 25 0.140726 0.207490 2.00000000 :BAN00026: 26 0.181945 0.245602 2.00000000 :BAN00027: 27 0.209059 0.251847 2.00000000 :BAN00028: 28 0.217418 0.298462 2.00000000 :BAN00029: 29 0.223498 0.316663 2.00000000 :BAN00030: 30 0.231831 0.349378 1.95500025 :BAN00031: 31 0.288276 0.366974 1.88968896 :BAN00032: 32 0.288350 0.370988 1.86239960 :BAN00033: 33 0.323876 0.460668 0.17988801 :BAN00034: 34 0.324629 0.484770 0.11302317 :BAN00035: 35 0.404391 0.578135 0.00000000 :BAN00036: 36 0.404416 0.578263 0.00000000 :BAN00037: 37 0.614571 0.793058 0.00000000 :BAN00038: 38 0.626889 0.816467 0.00000000 :BAN00039: 39 0.691428 0.863132 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4114 6.4798 6.2290 0.0302 2.1446 4.3352 0.0000 1.3542 1.2663 1.2159 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.621571 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5590 1.0565 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1093 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772514 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618624 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131169 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523632636 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443209400 Ry :2S 001: 2S -59.369854490 Ry :2PP001: 2P* -51.071823802 Ry :2P 001: 2P -50.154421485 Ry :3S 001: 3S -6.037885084 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.261 0.000 0.000 552.261 :1S 002: 1S -860.282743135 Ry :2S 002: 2S -108.414709627 Ry :2PP002: 2P* -96.771317728 Ry :2P 002: 2P -94.084026064 Ry :3S 002: 3S -13.171450210 Ry :3PP002: 3P* -9.260397563 Ry :3P 002: 3P -8.891341904 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966657 0.000000 14883.113451 14889.080108 :RTO002: 2 39.153984 0.000000 34991.581759 35030.735743 :RTO003: 3 13.991117 0.000000 0.000000 13.991117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7491353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1575927 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492836 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014496 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004655 :DIS : CHARGE DISTANCE ( 0.0033677 for atom 1 spin 1) 0.0017610 :BIG check (qbig,qrms,qtot) 0.112D-02 0.151D-02 0.176D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.815D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.191D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.662D+00 :INFO : Block 3 0.978D+00 :INFO : Block 4 0.153D+01 :INFO : Dynamic rescale 0.324D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9640 Expected 0.0045 Next 0.0061 All 0.9634 :INFO : Bounds 0.706D-01 0.200D+00 0.164D+02 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 3.242 RED 0.964 PRED 0.004 NEXT 0.006 :INFO : DMIXM and Projections 0.706D-01 0.610D-02 :DIRP : |BROYD|= 0.176D-04 |PRATT|= 0.532D-03 ANGLE= 61.3 DEGREES :DIRB : |BROYD|= 0.685D-04 |PRATT|= 0.212D-02 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191178 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.522 0.000 0.000 -149.522 partial forces :FOR003: 3.ATOM 15.718 0.000 0.000 -15.718 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.522 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.718 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.718000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE028: 28. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34343E+00 :EFG001: EFG = 0.44773 *10**21 V / m**2 V20 TOT/SRF= 0.38774 -0.00984 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22386 0.00000 0.00000 -0.22386 0.00000 0.00000 0.00000 -0.22386 0.00000 0.00000 -0.22386 0.00000 0.00000 0.00000 0.44773 0.00000 0.00000 0.44773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14713E+00 :EFG002: EFG = -4.75218 *10**21 V / m**2 V20 TOT/SRF= -4.11551 0.00399 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37609 0.00000 0.00000 2.37609 0.00000 0.00000 0.00000 2.37609 0.00000 0.00000 2.37609 0.00000 0.00000 0.00000 -4.75218 0.00000 0.00000 -4.75218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51458E+00 :EFG003: EFG = -0.10889 *10**21 V / m**2 V20 TOT/SRF= -0.09430 -0.00595 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05444 0.00000 0.00000 0.05444 0.00000 0.00000 0.00000 0.05444 0.00000 0.00000 0.05444 0.00000 0.00000 0.00000 -0.10889 0.00000 0.00000 -0.10889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.896 0.000 0.000 -701.896 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.712 0.000 0.000 -15.712 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372133E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372133E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052906E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052906E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543653E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543653E-02 :DEN : DENSITY INTEGRALS = -5974.786235 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54147 -0.60143 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07526 0.54147 -0.46621 v5,v5c,v5x -1.36897 -0.60143 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503829 -3.5503829 -3.5423998 -3.5423998 -3.5408006 :EIG00006: -3.5389896 -2.9735291 -2.9731615 -2.1784783 -2.1784257 :EIG00011: -2.1778926 -2.1777380 -2.1769706 -2.1769706 -2.1768384 :EIG00016: -2.1768384 -2.1758527 -2.1758153 -0.4964128 -0.3970846 :EIG00021: -0.0042819 0.0926233 0.1388487 0.1388487 0.1745990 :EIG00026: 0.2345274 0.2345274 0.2748416 0.2942707 0.3493774 :EIG00031: 0.3573457 0.3573457 0.3963726 0.4765483 0.5781352 :EIG00036: 0.5781352 0.6145709 0.7295493 0.7631222 0.8250577 :EIG00041: 0.8250577 0.8258128 0.9271365 1.0977373 1.1368026 :EIG00046: 1.1368026 1.1625737 1.2067883 1.2196179 1.2196179 :EIG00051: 1.3340056 1.3739123 1.5009529 1.5083442 1.5083442 :EIG00056: 1.6337265 1.6337265 1.6416163 1.7082019 1.7082019 :EIG00061: 1.7565549 1.7743450 1.8146860 1.9700036 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124909 0.178394 2.00000000 :BAN00025: 25 0.140725 0.207489 2.00000000 :BAN00026: 26 0.181945 0.245601 2.00000000 :BAN00027: 27 0.209058 0.251846 2.00000000 :BAN00028: 28 0.217417 0.298461 2.00000000 :BAN00029: 29 0.223496 0.316662 2.00000000 :BAN00030: 30 0.231831 0.349378 1.95500040 :BAN00031: 31 0.288275 0.366973 1.88968779 :BAN00032: 32 0.288349 0.370987 1.86240092 :BAN00033: 33 0.323875 0.460668 0.17988812 :BAN00034: 34 0.324628 0.484770 0.11302277 :BAN00035: 35 0.404390 0.578135 0.00000000 :BAN00036: 36 0.404415 0.578263 0.00000000 :BAN00037: 37 0.614571 0.793058 0.00000000 :BAN00038: 38 0.626890 0.816467 0.00000000 :BAN00039: 39 0.691428 0.863131 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4114 6.4799 6.2290 0.0302 2.1446 4.3352 0.0000 1.3542 1.2663 1.2159 2.3927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.621271 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848377 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5590 1.0565 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1093 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772481 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618622 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131169 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523650815 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443203531 Ry :2S 001: 2S -59.369850777 Ry :2PP001: 2P* -51.071819761 Ry :2P 001: 2P -50.154417475 Ry :3S 001: 3S -6.037885292 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.324 0.000 0.000 552.324 :1S 002: 1S -860.282743324 Ry :2S 002: 2S -108.414709778 Ry :2PP002: 2P* -96.771317881 Ry :2P 002: 2P -94.084026216 Ry :3S 002: 3S -13.171450440 Ry :3PP002: 3P* -9.260397796 Ry :3P 002: 3P -8.891342139 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966672 0.000000 14883.113360 14889.080032 :RTO002: 2 39.153995 0.000000 34991.581761 35030.735757 :RTO003: 3 13.991104 0.000000 0.000000 13.991104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7491308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1575982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476635 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191178 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0033764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014502 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004689 :DIS : CHARGE DISTANCE ( 0.0033764 for atom 1 spin 1) 0.0017652 :BIG check (qbig,qrms,qtot) 0.113D-02 0.151D-02 0.177D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.814D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.192D-01 % :REDuction and DMIX in Broyd: 1.0965 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.659D+00 :INFO : Block 3 0.972D+00 :INFO : Block 4 0.157D+01 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0006 Expected 0.0061 Next 0.0059 All 1.0014 :INFO : Bounds 0.706D-01 0.200D+00 0.170D+02 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 3.361 RED 1.001 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.706D-01 0.587D-02 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.551D-03 ANGLE= 145.4 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.212D-02 ANGLE= 146.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531113 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550344 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191149 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.572 0.000 0.000 -149.572 partial forces :FOR003: 3.ATOM 15.712 0.000 0.000 -15.712 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.572 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.712 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.572000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.712000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE029: 29. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34342E+00 :EFG001: EFG = 0.44569 *10**21 V / m**2 V20 TOT/SRF= 0.38598 -0.00986 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22284 0.00000 0.00000 -0.22284 0.00000 0.00000 0.00000 -0.22284 0.00000 0.00000 -0.22284 0.00000 0.00000 0.00000 0.44569 0.00000 0.00000 0.44569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14714E+00 :EFG002: EFG = -4.75241 *10**21 V / m**2 V20 TOT/SRF= -4.11571 0.00400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37621 0.00000 0.00000 2.37621 0.00000 0.00000 0.00000 2.37621 0.00000 0.00000 2.37621 0.00000 0.00000 0.00000 -4.75241 0.00000 0.00000 -4.75241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51458E+00 :EFG003: EFG = -0.10885 *10**21 V / m**2 V20 TOT/SRF= -0.09427 -0.00593 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05443 0.00000 0.00000 0.05443 0.00000 0.00000 0.00000 0.05443 0.00000 0.00000 0.05443 0.00000 0.00000 0.00000 -0.10885 0.00000 0.00000 -0.10885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.885 0.000 0.000 -701.885 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.709 0.000 0.000 -15.709 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371643E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4371643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543639E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543639E-02 :DEN : DENSITY INTEGRALS = -5974.786605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54148 -0.60145 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07527 0.54148 -0.46621 v5,v5c,v5x -1.36899 -0.60145 -0.76754 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67810 -0.67540 v5,v5c,v5x 0.00270 0.67810 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503858 -3.5503858 -3.5424026 -3.5424026 -3.5407995 :EIG00006: -3.5389886 -2.9735291 -2.9731615 -2.1784720 -2.1784194 :EIG00011: -2.1778863 -2.1777317 -2.1769646 -2.1769646 -2.1768324 :EIG00016: -2.1768324 -2.1758467 -2.1758093 -0.4964134 -0.3970831 :EIG00021: -0.0042827 0.0926180 0.1388468 0.1388468 0.1745926 :EIG00026: 0.2345266 0.2345266 0.2748420 0.2942701 0.3493725 :EIG00031: 0.3573441 0.3573441 0.3963683 0.4765496 0.5781376 :EIG00036: 0.5781376 0.6145708 0.7295467 0.7631233 0.8250573 :EIG00041: 0.8250573 0.8258141 0.9271375 1.0977406 1.1368023 :EIG00046: 1.1368023 1.1625751 1.2067902 1.2196192 1.2196192 :EIG00051: 1.3340077 1.3739122 1.5009518 1.5083458 1.5083458 :EIG00056: 1.6337271 1.6337271 1.6416113 1.7081996 1.7081996 :EIG00061: 1.7565570 1.7743437 1.8146861 1.9700064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124906 0.178394 2.00000000 :BAN00025: 25 0.140725 0.207489 2.00000000 :BAN00026: 26 0.181943 0.245600 2.00000000 :BAN00027: 27 0.209053 0.251842 2.00000000 :BAN00028: 28 0.217414 0.298460 2.00000000 :BAN00029: 29 0.223492 0.316662 2.00000000 :BAN00030: 30 0.231827 0.349373 1.95499341 :BAN00031: 31 0.288271 0.366971 1.88970904 :BAN00032: 32 0.288345 0.370985 1.86240854 :BAN00033: 33 0.323873 0.460668 0.17987005 :BAN00034: 34 0.324626 0.484770 0.11301896 :BAN00035: 35 0.404389 0.578138 0.00000000 :BAN00036: 36 0.404415 0.578266 0.00000000 :BAN00037: 37 0.614571 0.793059 0.00000000 :BAN00038: 38 0.626892 0.816466 0.00000000 :BAN00039: 39 0.691429 0.863129 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43058 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4114 6.4799 6.2291 0.0302 2.1446 4.3352 0.0000 1.3542 1.2663 1.2159 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0706 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1585 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.622411 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848359 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5590 1.0565 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1093 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4597 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.1235 1.6041 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772639 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618616 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131171 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523598464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443201443 Ry :2S 001: 2S -59.369846189 Ry :2PP001: 2P* -51.071815382 Ry :2P 001: 2P -50.154413079 Ry :3S 001: 3S -6.037886244 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.310 0.000 0.000 552.310 :1S 002: 1S -860.282736017 Ry :2S 002: 2S -108.414703259 Ry :2PP002: 2P* -96.771311272 Ry :2P 002: 2P -94.084019619 Ry :3S 002: 3S -13.171444116 Ry :3PP002: 3P* -9.260391486 Ry :3P 002: 3P -8.891335835 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966752 0.000000 14883.113289 14889.080041 :RTO002: 2 39.153921 0.000000 34991.581720 35030.735641 :RTO003: 3 13.991110 0.000000 0.000000 13.991110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7491173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1576291 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476459 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531113 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550344 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191149 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0034234 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004727 :DIS : CHARGE DISTANCE ( 0.0034234 for atom 1 spin 1) 0.0017909 :BIG check (qbig,qrms,qtot) 0.114D-02 0.153D-02 0.179D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.829D-02 % :CHARG: CLM CHARGE TOTAL 3.07251 DISTAN 0.194D-01 % :REDuction and DMIX in Broyd: 1.0964 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.651D+00 :INFO : Block 3 0.968D+00 :INFO : Block 4 0.171D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0160 Expected 0.0059 Next 0.0058 All 1.0147 :INFO : Bounds 0.695D-01 0.200D+00 0.173D+02 0.695D-01 :DIRM : MEMORY 8/8 RESCALE 3.409 RED 1.016 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.695D-01 0.579D-02 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.560D-03 ANGLE= 26.4 DEGREES :DIRB : |BROYD|= 0.696D-03 |PRATT|= 0.212D-02 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531170 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191167 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275623 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.575 0.000 0.000 -149.575 partial forces :FOR003: 3.ATOM 15.709 0.000 0.000 -15.709 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.575 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.709 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.575000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.709000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE030: 30. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34346E+00 :EFG001: EFG = 0.44986 *10**21 V / m**2 V20 TOT/SRF= 0.38959 -0.00980 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22493 0.00000 0.00000 -0.22493 0.00000 0.00000 0.00000 -0.22493 0.00000 0.00000 -0.22493 0.00000 0.00000 0.00000 0.44986 0.00000 0.00000 0.44986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14713E+00 :EFG002: EFG = -4.75210 *10**21 V / m**2 V20 TOT/SRF= -4.11544 0.00398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37605 0.00000 0.00000 2.37605 0.00000 0.00000 0.00000 2.37605 0.00000 0.00000 2.37605 0.00000 0.00000 0.00000 -4.75210 0.00000 0.00000 -4.75210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51456E+00 :EFG003: EFG = -0.10893 *10**21 V / m**2 V20 TOT/SRF= -0.09433 -0.00597 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05446 0.00000 0.00000 0.05446 0.00000 0.00000 0.00000 0.05446 0.00000 0.00000 0.05446 0.00000 0.00000 0.00000 -0.10893 0.00000 0.00000 -0.10893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.547 0.000 0.000 -701.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.741 0.000 0.000 -15.741 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4372474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4053071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543749E-02 :DEN : DENSITY INTEGRALS = -5974.785556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54144 -0.60140 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07524 0.54144 -0.46621 v5,v5c,v5x -1.36895 -0.60140 -0.76755 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00270 0.67811 -0.67540 v5,v5c,v5x 0.00270 0.67811 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503778 -3.5503778 -3.5423948 -3.5423948 -3.5408019 :EIG00006: -3.5389910 -2.9735377 -2.9731701 -2.1784862 -2.1784337 :EIG00011: -2.1779005 -2.1777459 -2.1769781 -2.1769781 -2.1768459 :EIG00016: -2.1768459 -2.1758601 -2.1758227 -0.4964086 -0.3970846 :EIG00021: -0.0042806 0.0926348 0.1388546 0.1388546 0.1746121 :EIG00026: 0.2345313 0.2345313 0.2748411 0.2942732 0.3493869 :EIG00031: 0.3573496 0.3573496 0.3963809 0.4765452 0.5781316 :EIG00036: 0.5781316 0.6145723 0.7295557 0.7631205 0.8250577 :EIG00041: 0.8250577 0.8258119 0.9271345 1.0977279 1.1368033 :EIG00046: 1.1368033 1.1625698 1.2067831 1.2196156 1.2196156 :EIG00051: 1.3340015 1.3739141 1.5009549 1.5083409 1.5083409 :EIG00056: 1.6337246 1.6337246 1.6416288 1.7082062 1.7082062 :EIG00061: 1.7565508 1.7743493 1.8146851 1.9699957 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124918 0.178395 2.00000000 :BAN00025: 25 0.140727 0.207490 2.00000000 :BAN00026: 26 0.181949 0.245607 2.00000000 :BAN00027: 27 0.209070 0.251856 2.00000000 :BAN00028: 28 0.217424 0.298465 2.00000000 :BAN00029: 29 0.223506 0.316664 2.00000000 :BAN00030: 30 0.231838 0.349388 1.95501350 :BAN00031: 31 0.288282 0.366978 1.88964914 :BAN00032: 32 0.288357 0.370993 1.86238455 :BAN00033: 33 0.323880 0.460668 0.17992253 :BAN00034: 34 0.324633 0.484770 0.11303026 :BAN00035: 35 0.404392 0.578132 0.00000000 :BAN00036: 36 0.404417 0.578260 0.00000000 :BAN00037: 37 0.614572 0.793056 0.00000000 :BAN00038: 38 0.626885 0.816470 0.00000000 :BAN00039: 39 0.691425 0.863136 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.158346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4114 6.4798 6.2290 0.0302 2.1446 4.3352 0.0000 1.3542 1.2663 1.2159 2.3927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0924 -0.4509 6.0659 -3.5043 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1353 6.1584 0.2691 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.619410 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848404 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.615410.0201 0.0104 0.5590 1.0565 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1093 -0.4080 0.0113 -0.5275 9.9617 -2.1772 0.0002 -2.4598 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0908 0.1235 1.6042 0.1383 0.0584 0.2456 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.772328 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618639 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3385 0.0723 0.0143 0.1396 0.1989 0.0000 0.0201 0.0216 0.0073 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9489 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5278 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3110 0.1604 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131166 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523664558 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443221914 Ry :2S 001: 2S -59.369868186 Ry :2PP001: 2P* -51.071837622 Ry :2P 001: 2P -50.154435290 Ry :3S 001: 3S -6.037883699 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.143 0.000 0.000 552.143 :1S 002: 1S -860.282752872 Ry :2S 002: 2S -108.414718269 Ry :2PP002: 2P* -96.771326499 Ry :2P 002: 2P -94.084034817 Ry :3S 002: 3S -13.171458404 Ry :3PP002: 3P* -9.260405731 Ry :3P 002: 3P -8.891350059 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.966504 0.000000 14883.113712 14889.080216 :RTO002: 2 39.154051 0.000000 34991.581825 35030.735876 :RTO003: 3 13.991140 0.000000 0.000000 13.991140 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7491621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1575378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8476910 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6186393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531170 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191167 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032778 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014122 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004520 :DIS : CHARGE DISTANCE ( 0.0032778 for atom 1 spin 1) 0.0017140 :BIG check (qbig,qrms,qtot) 0.109D-02 0.147D-02 0.171D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.794D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.186D-01 % :REDuction and DMIX in Broyd: 1.0966 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.177D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9581 Expected 0.0058 Next 0.0626 All 0.9581 :INFO : Bounds 0.726D-01 0.200D+00 0.160D+01 0.726D-01 :DIRM : MEMORY 8/8 RESCALE 3.534 RED 0.958 PRED 0.006 NEXT 0.063 :INFO : DMIXM and Projections 0.726D-01 0.626D-01 :DIRP : |BROYD|= 0.491D-02 |PRATT|= 0.581D-03 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.158D-01 |PRATT|= 0.213D-02 ANGLE= 25.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532724 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486761 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275604 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 149.404 0.000 0.000 -149.404 partial forces :FOR003: 3.ATOM 15.741 0.000 0.000 -15.741 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -149.404 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.741 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -149.404000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.741000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE031: 31. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34432E+00 :EFG001: EFG = 0.54221 *10**21 V / m**2 V20 TOT/SRF= 0.46957 -0.00844 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27111 0.00000 0.00000 -0.27111 0.00000 0.00000 0.00000 -0.27111 0.00000 0.00000 -0.27111 0.00000 0.00000 0.00000 0.54221 0.00000 0.00000 0.54221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74434 *10**21 V / m**2 V20 TOT/SRF= -4.10872 0.00359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37217 0.00000 0.00000 2.37217 0.00000 0.00000 0.00000 2.37217 0.00000 0.00000 2.37217 0.00000 0.00000 0.00000 -4.74434 0.00000 0.00000 -4.74434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51425E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.601 0.000 0.000 -693.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.494 0.000 0.000 -16.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062045E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546565E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546565E-02 :DEN : DENSITY INTEGRALS = -5974.762016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54063 -0.60031 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07455 0.54063 -0.46608 v5,v5c,v5x -1.36800 -0.60031 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502001 -3.5502001 -3.5422216 -3.5422216 -3.5408705 :EIG00006: -3.5390608 -2.9737410 -2.9733733 -2.1788024 -2.1787500 :EIG00011: -2.1782150 -2.1780604 -2.1772776 -2.1772776 -2.1771454 :EIG00016: -2.1771454 -2.1761562 -2.1761188 -0.4962957 -0.3971125 :EIG00021: -0.0042350 0.0930175 0.1390296 0.1390296 0.1750501 :EIG00026: 0.2346385 0.2346385 0.2748100 0.2943323 0.3497117 :EIG00031: 0.3574670 0.3574670 0.3966615 0.4764451 0.5779937 :EIG00036: 0.5779937 0.6146080 0.7297613 0.7630516 0.8250676 :EIG00041: 0.8250676 0.8257593 0.9270678 1.0974404 1.1368261 :EIG00046: 1.1368261 1.1624466 1.2066210 1.2195337 1.2195337 :EIG00051: 1.3338604 1.3739585 1.5010269 1.5082300 1.5082300 :EIG00056: 1.6336681 1.6336681 1.6420309 1.7083539 1.7083539 :EIG00061: 1.7564059 1.7744779 1.8146624 1.9697514 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125201 0.178421 2.00000000 :BAN00025: 25 0.140778 0.207506 2.00000000 :BAN00026: 26 0.182091 0.245753 2.00000000 :BAN00027: 27 0.209471 0.252177 2.00000000 :BAN00028: 28 0.217633 0.298572 2.00000000 :BAN00029: 29 0.223799 0.316689 2.00000000 :BAN00030: 30 0.232090 0.349712 1.95547854 :BAN00031: 31 0.288519 0.367125 1.88828988 :BAN00032: 32 0.288626 0.371156 1.86182006 :BAN00033: 33 0.324023 0.460652 0.18113138 :BAN00034: 34 0.324773 0.484770 0.11328013 :BAN00035: 35 0.404437 0.577994 0.00000000 :BAN00036: 36 0.404460 0.578124 0.00000000 :BAN00037: 37 0.614608 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816573 0.00000000 :BAN00039: 39 0.691342 0.863288 0.00000000 Energy to separate low and high energystates: -0.05423 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156337 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3544 1.2647 1.2157 2.3929 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1355 6.1574 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.547739 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.765335 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131040 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525207147 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5858288857 = 26.171079952 sum_i Sigma_oo(i)*n(i)/2= 81.8540794785 *n/2= 81.8983534677 :EORB -0.633929476598 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443671918 Ry :2S 001: 2S -59.370363336 Ry :2PP001: 2P* -51.072336931 Ry :2P 001: 2P -50.154934043 Ry :3S 001: 3S -6.037833636 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.204 0.000 0.000 548.204 :1S 002: 1S -860.283132691 Ry :2S 002: 2S -108.415055562 Ry :2PP002: 2P* -96.771668911 Ry :2P 002: 2P -94.084376532 Ry :3S 002: 3S -13.171775483 Ry :3PP002: 3P* -9.260721791 Ry :3P 002: 3P -8.891665565 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960921 0.000000 14883.123226 14889.084147 :RTO002: 2 39.156801 0.000000 34991.584253 35030.741055 :RTO003: 3 13.991875 0.000000 0.000000 13.991875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555293 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486797 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532724 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486761 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000299 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000264 :DIS : CHARGE DISTANCE ( 0.0000299 for atom 1 spin 1) 0.0000269 :BIG check (qbig,qrms,qtot) 0.996D-05 0.191D-04 0.269D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.540D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.104D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.171D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.0622 Expected 0.0626 Next 0.9956 All 0.0567 :INFO : Bounds 0.145D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 0.062 PRED 0.063 NEXT 0.996 :INFO : DMIXM and Projections 0.100D+00 0.996D+00 :DIRP : |BROYD|= 0.597D-04 |PRATT|= 0.540D-04 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.167D-03 ANGLE= 8.2 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555346 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.397 0.000 0.000 -145.397 partial forces :FOR003: 3.ATOM 16.494 0.000 0.000 -16.494 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 -145.397 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.494 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 -145.397000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.494000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE032: 32. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34432E+00 :EFG001: EFG = 0.54076 *10**21 V / m**2 V20 TOT/SRF= 0.46831 -0.00844 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27038 0.00000 0.00000 -0.27038 0.00000 0.00000 0.00000 -0.27038 0.00000 0.00000 -0.27038 0.00000 0.00000 0.00000 0.54076 0.00000 0.00000 0.54076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74354 *10**21 V / m**2 V20 TOT/SRF= -4.10802 0.00360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37177 0.00000 0.00000 2.37177 0.00000 0.00000 0.00000 2.37177 0.00000 0.00000 2.37177 0.00000 0.00000 0.00000 -4.74354 0.00000 0.00000 -4.74354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51425E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.438 0.000 0.000 -693.438 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.492 0.000 0.000 -16.492 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390763E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390763E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062221E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062221E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546521E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546521E-02 :DEN : DENSITY INTEGRALS = -5974.762081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54063 -0.60031 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07455 0.54063 -0.46608 v5,v5c,v5x -1.36800 -0.60031 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502030 -3.5502030 -3.5422246 -3.5422246 -3.5408658 :EIG00006: -3.5390561 -2.9737424 -2.9733747 -2.1788004 -2.1787480 :EIG00011: -2.1782130 -2.1780584 -2.1772761 -2.1772761 -2.1771440 :EIG00016: -2.1771440 -2.1761549 -2.1761176 -0.4962950 -0.3971118 :EIG00021: -0.0042357 0.0930157 0.1390311 0.1390311 0.1750472 :EIG00026: 0.2346396 0.2346396 0.2748120 0.2943351 0.3497083 :EIG00031: 0.3574682 0.3574682 0.3966577 0.4764441 0.5779946 :EIG00036: 0.5779946 0.6146083 0.7297606 0.7630528 0.8250665 :EIG00041: 0.8250665 0.8257611 0.9270679 1.0974393 1.1368265 :EIG00046: 1.1368265 1.1624465 1.2066201 1.2195339 1.2195339 :EIG00051: 1.3338605 1.3739596 1.5010261 1.5082291 1.5082291 :EIG00056: 1.6336677 1.6336677 1.6420318 1.7083541 1.7083541 :EIG00061: 1.7564066 1.7744794 1.8146614 1.9697504 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125200 0.178422 2.00000000 :BAN00025: 25 0.140780 0.207507 2.00000000 :BAN00026: 26 0.182091 0.245754 2.00000000 :BAN00027: 27 0.209469 0.252175 2.00000000 :BAN00028: 28 0.217634 0.298575 2.00000000 :BAN00029: 29 0.223800 0.316691 2.00000000 :BAN00030: 30 0.232090 0.349709 1.95547149 :BAN00031: 31 0.288520 0.367126 1.88831117 :BAN00032: 32 0.288625 0.371157 1.86182273 :BAN00033: 33 0.324025 0.460653 0.18111625 :BAN00034: 34 0.324775 0.484769 0.11327836 :BAN00035: 35 0.404437 0.577995 0.00000000 :BAN00036: 36 0.404460 0.578125 0.00000000 :BAN00037: 37 0.614608 0.792990 0.00000000 :BAN00038: 38 0.626723 0.816573 0.00000000 :BAN00039: 39 0.691343 0.863288 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2257 0.0302 2.1447 4.3349 0.0000 1.3563 1.2633 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1552 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.491941 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850005 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0201 0.0103 0.5595 1.0575 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6059 0.1385 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.786824 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619488 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3390 0.0724 0.0143 0.1397 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1210 0.3115 0.1607 0.0645 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131037 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523882539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443677296 Ry :2S 001: 2S -59.370365808 Ry :2PP001: 2P* -51.072339771 Ry :2P 001: 2P -50.154936848 Ry :3S 001: 3S -6.037834121 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.096 0.000 0.000 548.096 :1S 002: 1S -860.283128286 Ry :2S 002: 2S -108.415051949 Ry :2PP002: 2P* -96.771665145 Ry :2P 002: 2P -94.084372786 Ry :3S 002: 3S -13.171773745 Ry :3PP002: 3P* -9.260720066 Ry :3P 002: 3P -8.891663874 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961875 0.000000 14883.123431 14889.085305 :RTO002: 2 39.158616 0.000000 34991.584082 35030.742698 :RTO003: 3 13.991971 0.000000 0.000000 13.991971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555346 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003137 :DIS : CHARGE DISTANCE ( 0.0014296 for atom 1 spin 1) 0.0007695 :BIG check (qbig,qrms,qtot) 0.477D-03 0.641D-03 0.769D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.188D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.170D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 7.6916 Expected 0.9956 Next 0.0982 All 9.7839 :INFO : Bounds 0.502D-01 0.200D+00 0.102D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.607 RED 7.692 PRED 0.996 NEXT 0.098 :INFO : DMIXM and Projections 0.502D-01 0.982D-01 :DIRP : |BROYD|= 0.315D-04 |PRATT|= 0.972D-04 ANGLE= 63.1 DEGREES :DIRB : |BROYD|= 0.912D-04 |PRATT|= 0.819D-03 ANGLE= 69.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555321 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486766 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191548 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263299 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.342 0.000 0.000 -145.342 partial forces :FOR003: 3.ATOM 16.492 0.000 0.000 -16.492 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 -145.342 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.492 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 -145.342000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.492000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE033: 33. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34432E+00 :EFG001: EFG = 0.54134 *10**21 V / m**2 V20 TOT/SRF= 0.46881 -0.00844 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27067 0.00000 0.00000 -0.27067 0.00000 0.00000 0.00000 -0.27067 0.00000 0.00000 -0.27067 0.00000 0.00000 0.00000 0.54134 0.00000 0.00000 0.54134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74395 *10**21 V / m**2 V20 TOT/SRF= -4.10838 0.00360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37198 0.00000 0.00000 2.37198 0.00000 0.00000 0.00000 2.37198 0.00000 0.00000 2.37198 0.00000 0.00000 0.00000 -4.74395 0.00000 0.00000 -4.74395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51425E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.548 0.000 0.000 -693.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.491 0.000 0.000 -16.491 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390581E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390581E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062124E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546536E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546536E-02 :DEN : DENSITY INTEGRALS = -5974.761871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54063 -0.60031 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07456 0.54063 -0.46608 v5,v5c,v5x -1.36800 -0.60031 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502057 -3.5502057 -3.5422272 -3.5422272 -3.5408717 :EIG00006: -3.5390620 -2.9737407 -2.9733730 -2.1788008 -2.1787484 :EIG00011: -2.1782134 -2.1780588 -2.1772763 -2.1772763 -2.1771441 :EIG00016: -2.1771441 -2.1761550 -2.1761176 -0.4962957 -0.3971122 :EIG00021: -0.0042358 0.0930144 0.1390282 0.1390282 0.1750452 :EIG00026: 0.2346377 0.2346377 0.2748088 0.2943310 0.3497061 :EIG00031: 0.3574653 0.3574653 0.3966556 0.4764445 0.5779931 :EIG00036: 0.5779931 0.6146081 0.7297593 0.7630516 0.8250669 :EIG00041: 0.8250669 0.8257601 0.9270677 1.0974405 1.1368263 :EIG00046: 1.1368263 1.1624464 1.2066207 1.2195338 1.2195338 :EIG00051: 1.3338605 1.3739590 1.5010262 1.5082295 1.5082295 :EIG00056: 1.6336680 1.6336680 1.6420303 1.7083533 1.7083533 :EIG00061: 1.7564062 1.7744783 1.8146612 1.9697514 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125199 0.178421 2.00000000 :BAN00025: 25 0.140778 0.207505 2.00000000 :BAN00026: 26 0.182090 0.245752 2.00000000 :BAN00027: 27 0.209467 0.252173 2.00000000 :BAN00028: 28 0.217631 0.298570 2.00000000 :BAN00029: 29 0.223797 0.316688 2.00000000 :BAN00030: 30 0.232089 0.349707 1.95547119 :BAN00031: 31 0.288516 0.367123 1.88830952 :BAN00032: 32 0.288622 0.371154 1.86182463 :BAN00033: 33 0.324021 0.460651 0.18111868 :BAN00034: 34 0.324771 0.484769 0.11327598 :BAN00035: 35 0.404434 0.577993 0.00000000 :BAN00036: 36 0.404457 0.578124 0.00000000 :BAN00037: 37 0.614608 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816572 0.00000000 :BAN00039: 39 0.691342 0.863287 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84257 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154512 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2257 0.0302 2.1447 4.3349 0.0000 1.3563 1.2633 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1553 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.490898 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0201 0.0103 0.5595 1.0575 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6058 0.1385 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.786722 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619484 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3390 0.0724 0.0143 0.1397 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1210 0.3115 0.1607 0.0645 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131036 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523978611 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443680119 Ry :2S 001: 2S -59.370369866 Ry :2PP001: 2P* -51.072343691 Ry :2P 001: 2P -50.154940781 Ry :3S 001: 3S -6.037837938 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.166 0.000 0.000 548.166 :1S 002: 1S -860.283129715 Ry :2S 002: 2S -108.415053053 Ry :2PP002: 2P* -96.771666314 Ry :2P 002: 2P -94.084373946 Ry :3S 002: 3S -13.171774031 Ry :3PP002: 3P* -9.260720347 Ry :3P 002: 3P -8.891664141 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961886 0.000000 14883.123361 14889.085247 :RTO002: 2 39.158615 0.000000 34991.584160 35030.742774 :RTO003: 3 13.991961 0.000000 0.000000 13.991961 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492847 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555321 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486766 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191548 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005571 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003101 :DIS : CHARGE DISTANCE ( 0.0014091 for atom 1 spin 1) 0.0007588 :BIG check (qbig,qrms,qtot) 0.470D-03 0.631D-03 0.759D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.186D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.169D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9863 Expected 0.0982 Next 0.0810 All 0.9866 :INFO : Bounds 0.509D-01 0.200D+00 0.123D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 3.736 RED 0.986 PRED 0.098 NEXT 0.081 :INFO : DMIXM and Projections 0.509D-01 0.810D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.101D-03 ANGLE= 120.7 DEGREES :DIRB : |BROYD|= 0.645D-03 |PRATT|= 0.819D-03 ANGLE= 107.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532475 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555522 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486643 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191598 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263304 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.382 0.000 0.000 -145.382 partial forces :FOR003: 3.ATOM 16.491 0.000 0.000 -16.491 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.382 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.491 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.382000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.491000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE034: 34. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34434E+00 :EFG001: EFG = 0.53928 *10**21 V / m**2 V20 TOT/SRF= 0.46703 -0.00843 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26964 0.00000 0.00000 -0.26964 0.00000 0.00000 0.00000 -0.26964 0.00000 0.00000 -0.26964 0.00000 0.00000 0.00000 0.53928 0.00000 0.00000 0.53928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74121 *10**21 V / m**2 V20 TOT/SRF= -4.10601 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37061 0.00000 0.00000 2.37061 0.00000 0.00000 0.00000 2.37061 0.00000 0.00000 2.37061 0.00000 0.00000 0.00000 -4.74121 0.00000 0.00000 -4.74121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51424E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.783 0.000 0.000 -692.783 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.501 0.000 0.000 -16.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391926E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391926E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062859E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546472E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546472E-02 :DEN : DENSITY INTEGRALS = -5974.762919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60030 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36798 -0.60030 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5501868 -3.5501868 -3.5422083 -3.5422083 -3.5408374 :EIG00006: -3.5390277 -2.9737528 -2.9733851 -2.1788013 -2.1787489 :EIG00011: -2.1782139 -2.1780593 -2.1772781 -2.1772781 -2.1771459 :EIG00016: -2.1771459 -2.1761574 -2.1761200 -0.4962904 -0.3971099 :EIG00021: -0.0042349 0.0930269 0.1390472 0.1390472 0.1750628 :EIG00026: 0.2346501 0.2346501 0.2748272 0.2943566 0.3497240 :EIG00031: 0.3574838 0.3574838 0.3966724 0.4764412 0.5780004 :EIG00036: 0.5780004 0.6146100 0.7297698 0.7630580 0.8250649 :EIG00041: 0.8250649 0.8257655 0.9270681 1.0974302 1.1368278 :EIG00046: 1.1368278 1.1624453 1.2066155 1.2195336 1.2195336 :EIG00051: 1.3338592 1.3739631 1.5010269 1.5082258 1.5082258 :EIG00056: 1.6336657 1.6336657 1.6420435 1.7083600 1.7083600 :EIG00061: 1.7564067 1.7744864 1.8146625 1.9697431 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125209 0.178426 2.00000000 :BAN00025: 25 0.140789 0.207516 2.00000000 :BAN00026: 26 0.182101 0.245767 2.00000000 :BAN00027: 27 0.209485 0.252193 2.00000000 :BAN00028: 28 0.217651 0.298597 2.00000000 :BAN00029: 29 0.223818 0.316705 2.00000000 :BAN00030: 30 0.232097 0.349725 1.95547956 :BAN00031: 31 0.288540 0.367141 1.88830086 :BAN00032: 32 0.288645 0.371173 1.86180625 :BAN00033: 33 0.324048 0.460661 0.18111972 :BAN00034: 34 0.324798 0.484771 0.11329361 :BAN00035: 35 0.404452 0.578000 0.00000000 :BAN00036: 36 0.404474 0.578131 0.00000000 :BAN00037: 37 0.614610 0.792990 0.00000000 :BAN00038: 38 0.626721 0.816578 0.00000000 :BAN00039: 39 0.691347 0.863293 0.00000000 Energy to separate low and high energystates: -0.05423 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84258 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43098 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2255 0.0302 2.1447 4.3349 0.0000 1.3562 1.2633 1.2161 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1551 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.496041 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850054 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617110.0201 0.0103 0.5596 1.0575 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5286 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1240 1.6059 0.1385 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.787259 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619518 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3390 0.0724 0.0143 0.1397 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1210 0.3115 0.1608 0.0645 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131044 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523397313 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443668457 Ry :2S 001: 2S -59.370350445 Ry :2PP001: 2P* -51.072325243 Ry :2P 001: 2P -50.154922243 Ry :3S 001: 3S -6.037813877 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.693 0.000 0.000 547.693 :1S 002: 1S -860.283124600 Ry :2S 002: 2S -108.415049528 Ry :2PP002: 2P* -96.771662441 Ry :2P 002: 2P -94.084370117 Ry :3S 002: 3S -13.171775340 Ry :3PP002: 3P* -9.260721674 Ry :3P 002: 3P -8.891665550 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961757 0.000000 14883.123911 14889.085668 :RTO002: 2 39.158647 0.000000 34991.583698 35030.742345 :RTO003: 3 13.992027 0.000000 0.000000 13.992027 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532475 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555522 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486643 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191598 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015396 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003367 :DIS : CHARGE DISTANCE ( 0.0015396 for atom 1 spin 1) 0.0008324 :BIG check (qbig,qrms,qtot) 0.513D-03 0.692D-03 0.832D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.209D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.115D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.1068 Expected 0.0810 Next 0.0716 All 1.0873 :INFO : Bounds 0.468D-01 0.200D+00 0.140D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 3.876 RED 1.107 PRED 0.081 NEXT 0.072 :INFO : DMIXM and Projections 0.468D-01 0.716D-01 :DIRP : |BROYD|= 0.477D-04 |PRATT|= 0.108D-03 ANGLE= 127.5 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.820D-03 ANGLE= 119.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532406 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555555 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191609 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263269 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.090 0.000 0.000 -145.090 partial forces :FOR003: 3.ATOM 16.501 0.000 0.000 -16.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.090 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.501 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.501000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE035: 35. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.53981 *10**21 V / m**2 V20 TOT/SRF= 0.46749 -0.00843 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26991 0.00000 0.00000 -0.26991 0.00000 0.00000 0.00000 -0.26991 0.00000 0.00000 -0.26991 0.00000 0.00000 0.00000 0.53981 0.00000 0.00000 0.53981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74060 *10**21 V / m**2 V20 TOT/SRF= -4.10548 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37030 0.00000 0.00000 2.37030 0.00000 0.00000 0.00000 2.37030 0.00000 0.00000 2.37030 0.00000 0.00000 0.00000 -4.74060 0.00000 0.00000 -4.74060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51424E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.666 0.000 0.000 -692.666 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.501 0.000 0.000 -16.501 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063034E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546462E-02 :DEN : DENSITY INTEGRALS = -5974.763138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54060 -0.60029 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54060 -0.46607 v5,v5c,v5x -1.36797 -0.60029 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5501819 -3.5501819 -3.5422034 -3.5422034 -3.5408332 :EIG00006: -3.5390234 -2.9737543 -2.9733866 -2.1788010 -2.1787486 :EIG00011: -2.1782136 -2.1780590 -2.1772780 -2.1772780 -2.1771458 :EIG00016: -2.1771458 -2.1761574 -2.1761200 -0.4962896 -0.3971095 :EIG00021: -0.0042346 0.0930298 0.1390501 0.1390501 0.1750671 :EIG00026: 0.2346520 0.2346520 0.2748296 0.2943600 0.3497289 :EIG00031: 0.3574868 0.3574868 0.3966771 0.4764410 0.5780017 :EIG00036: 0.5780017 0.6146103 0.7297721 0.7630587 0.8250649 :EIG00041: 0.8250649 0.8257658 0.9270682 1.0974288 1.1368280 :EIG00046: 1.1368280 1.1624453 1.2066148 1.2195337 1.2195337 :EIG00051: 1.3338592 1.3739635 1.5010273 1.5082255 1.5082255 :EIG00056: 1.6336653 1.6336653 1.6420453 1.7083611 1.7083611 :EIG00061: 1.7564065 1.7744871 1.8146632 1.9697420 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125211 0.178427 2.00000000 :BAN00025: 25 0.140790 0.207518 2.00000000 :BAN00026: 26 0.182103 0.245770 2.00000000 :BAN00027: 27 0.209489 0.252197 2.00000000 :BAN00028: 28 0.217655 0.298601 2.00000000 :BAN00029: 29 0.223822 0.316708 2.00000000 :BAN00030: 30 0.232098 0.349730 1.95548435 :BAN00031: 31 0.288544 0.367144 1.88828969 :BAN00032: 32 0.288649 0.371175 1.86180200 :BAN00033: 33 0.324052 0.460663 0.18112624 :BAN00034: 34 0.324802 0.484772 0.11329772 :BAN00035: 35 0.404455 0.578002 0.00000000 :BAN00036: 36 0.404477 0.578132 0.00000000 :BAN00037: 37 0.614610 0.792990 0.00000000 :BAN00038: 38 0.626721 0.816579 0.00000000 :BAN00039: 39 0.691347 0.863294 0.00000000 Energy to separate low and high energystates: -0.05423 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84259 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43098 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154317 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2255 0.0302 2.1447 4.3349 0.0000 1.3562 1.2633 1.2160 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1551 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.495930 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850064 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617110.0201 0.0103 0.5596 1.0575 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5286 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1240 1.6059 0.1385 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.787335 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619524 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3390 0.0724 0.0143 0.1397 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1210 0.3115 0.1608 0.0645 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131045 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523278137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443666735 Ry :2S 001: 2S -59.370346531 Ry :2PP001: 2P* -51.072321598 Ry :2P 001: 2P -50.154918574 Ry :3S 001: 3S -6.037809123 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.617 0.000 0.000 547.617 :1S 002: 1S -860.283123517 Ry :2S 002: 2S -108.415048718 Ry :2PP002: 2P* -96.771661576 Ry :2P 002: 2P -94.084369259 Ry :3S 002: 3S -13.171775189 Ry :3PP002: 3P* -9.260721528 Ry :3P 002: 3P -8.891665415 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961739 0.000000 14883.124017 14889.085756 :RTO002: 2 39.158647 0.000000 34991.583620 35030.742266 :RTO003: 3 13.992036 0.000000 0.000000 13.992036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1535094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8493503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195236 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532406 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555555 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191609 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015655 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003411 :DIS : CHARGE DISTANCE ( 0.0015655 for atom 1 spin 1) 0.0008458 :BIG check (qbig,qrms,qtot) 0.522D-03 0.703D-03 0.846D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.214D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.117D-01 % :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.615D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0199 Expected 0.0716 Next 0.0594 All 1.0180 :INFO : Bounds 0.460D-01 0.200D+00 0.168D+01 0.460D-01 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 1.020 PRED 0.072 NEXT 0.059 :INFO : DMIXM and Projections 0.460D-01 0.594D-01 :DIRP : |BROYD|= 0.405D-03 |PRATT|= 0.113D-03 ANGLE= 129.4 DEGREES :DIRB : |BROYD|= 0.146D-02 |PRATT|= 0.820D-03 ANGLE= 121.3 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263263 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.049 0.000 0.000 -145.049 partial forces :FOR003: 3.ATOM 16.501 0.000 0.000 -16.501 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.049 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.501 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.049000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.501000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE036: 36. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34437E+00 :EFG001: EFG = 0.54859 *10**21 V / m**2 V20 TOT/SRF= 0.47509 -0.00838 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27429 0.00000 0.00000 -0.27429 0.00000 0.00000 0.00000 -0.27429 0.00000 0.00000 -0.27429 0.00000 0.00000 0.00000 0.54859 0.00000 0.00000 0.54859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73556 *10**21 V / m**2 V20 TOT/SRF= -4.10112 0.00363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36778 0.00000 0.00000 2.36778 0.00000 0.00000 0.00000 2.36778 0.00000 0.00000 2.36778 0.00000 0.00000 0.00000 -4.73556 0.00000 0.00000 -4.73556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51422E+00 :EFG003: EFG = -0.11070 *10**21 V / m**2 V20 TOT/SRF= -0.09587 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11070 0.00000 0.00000 -0.11070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 691.849 0.000 0.000 -691.849 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.494 0.000 0.000 -16.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546436E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546436E-02 :DEN : DENSITY INTEGRALS = -5974.764862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54057 -0.60025 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07451 0.54057 -0.46606 v5,v5c,v5x -1.36792 -0.60025 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5501341 -3.5501341 -3.5421554 -3.5421554 -3.5408083 :EIG00006: -3.5389986 -2.9737644 -2.9733967 -2.1788002 -2.1787478 :EIG00011: -2.1782127 -2.1780581 -2.1772785 -2.1772785 -2.1771463 :EIG00016: -2.1771463 -2.1761586 -2.1761212 -0.4962832 -0.3971068 :EIG00021: -0.0042310 0.0930591 0.1390723 0.1390723 0.1751107 :EIG00026: 0.2346670 0.2346670 0.2748451 0.2943817 0.3497781 :EIG00031: 0.3575097 0.3575097 0.3967250 0.4764408 0.5780108 :EIG00036: 0.5780108 0.6146128 0.7297935 0.7630620 0.8250668 :EIG00041: 0.8250668 0.8257647 0.9270684 1.0974186 1.1368288 :EIG00046: 1.1368288 1.1624445 1.2066107 1.2195343 1.2195343 :EIG00051: 1.3338590 1.3739659 1.5010325 1.5082246 1.5082246 :EIG00056: 1.6336631 1.6336631 1.6420586 1.7083706 1.7083706 :EIG00061: 1.7564032 1.7744902 1.8146713 1.9697341 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125232 0.178435 2.00000000 :BAN00025: 25 0.140803 0.207534 2.00000000 :BAN00026: 26 0.182121 0.245788 2.00000000 :BAN00027: 27 0.209529 0.252236 2.00000000 :BAN00028: 28 0.217682 0.298627 2.00000000 :BAN00029: 29 0.223847 0.316724 2.00000000 :BAN00030: 30 0.232111 0.349779 1.95554141 :BAN00031: 31 0.288578 0.367167 1.88814648 :BAN00032: 32 0.288686 0.371198 1.86175958 :BAN00033: 33 0.324085 0.460678 0.18121576 :BAN00034: 34 0.324835 0.484783 0.11333678 :BAN00035: 35 0.404482 0.578011 0.00000000 :BAN00036: 36 0.404504 0.578142 0.00000000 :BAN00037: 37 0.614613 0.792992 0.00000000 :BAN00038: 38 0.626721 0.816590 0.00000000 :BAN00039: 39 0.691353 0.863302 0.00000000 Energy to separate low and high energystates: -0.05423 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43101 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154070 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4796 6.2253 0.0302 2.1447 4.3349 0.0000 1.3562 1.2632 1.2160 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5042 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4138 0.1357 6.1549 0.2694 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.489660 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617110.0201 0.0103 0.5596 1.0576 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1098 -0.4080 0.0111 -0.5286 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1240 1.6060 0.1385 0.0584 0.2463 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.787753 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619572 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3391 0.0724 0.0143 0.1398 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1211 0.3115 0.1608 0.0645 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131056 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522277455 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443653745 Ry :2S 001: 2S -59.370314190 Ry :2PP001: 2P* -51.072291661 Ry :2P 001: 2P -50.154888421 Ry :3S 001: 3S -6.037768154 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.078 0.000 0.000 547.078 :1S 002: 1S -860.283119041 Ry :2S 002: 2S -108.415045657 Ry :2PP002: 2P* -96.771658239 Ry :2P 002: 2P -94.084365956 Ry :3S 002: 3S -13.171775206 Ry :3PP002: 3P* -9.260721560 Ry :3P 002: 3P -8.891665500 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961600 0.000000 14883.124829 14889.086428 :RTO002: 2 39.158649 0.000000 34991.583120 35030.741769 :RTO003: 3 13.992089 0.000000 0.000000 13.992089 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7523687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1532620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8494318 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003791 :DIS : CHARGE DISTANCE ( 0.0017897 for atom 1 spin 1) 0.0009603 :BIG check (qbig,qrms,qtot) 0.597D-03 0.801D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.253D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.135D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.610D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.167D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.1714 Expected 0.0594 Next 0.0549 All 1.1579 :INFO : Bounds 0.397D-01 0.200D+00 0.182D+01 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 4.207 RED 1.171 PRED 0.059 NEXT 0.055 :INFO : DMIXM and Projections 0.397D-01 0.549D-01 :DIRP : |BROYD|= 0.853D-04 |PRATT|= 0.121D-03 ANGLE= 49.8 DEGREES :DIRB : |BROYD|= 0.269D-03 |PRATT|= 0.821D-03 ANGLE= 60.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486582 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 144.771 0.000 0.000 -144.771 partial forces :FOR003: 3.ATOM 16.494 0.000 0.000 -16.494 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 -144.771 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.494 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 -144.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.494000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE037: 37. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34436E+00 :EFG001: EFG = 0.54731 *10**21 V / m**2 V20 TOT/SRF= 0.47398 -0.00839 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27365 0.00000 0.00000 -0.27365 0.00000 0.00000 0.00000 -0.27365 0.00000 0.00000 -0.27365 0.00000 0.00000 0.00000 0.54731 0.00000 0.00000 0.54731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73659 *10**21 V / m**2 V20 TOT/SRF= -4.10201 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36830 0.00000 0.00000 2.36830 0.00000 0.00000 0.00000 2.36830 0.00000 0.00000 2.36830 0.00000 0.00000 0.00000 -4.73659 0.00000 0.00000 -4.73659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51423E+00 :EFG003: EFG = -0.11070 *10**21 V / m**2 V20 TOT/SRF= -0.09587 -0.00687 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11070 0.00000 0.00000 -0.11070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.001 0.000 0.000 -692.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.498 0.000 0.000 -16.498 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393808E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393808E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064270E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064270E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546461E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546461E-02 :DEN : DENSITY INTEGRALS = -5974.764606 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54058 -0.60026 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07451 0.54058 -0.46607 v5,v5c,v5x -1.36793 -0.60026 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5501395 -3.5501395 -3.5421608 -3.5421608 -3.5408112 :EIG00006: -3.5390015 -2.9737632 -2.9733955 -2.1788015 -2.1787491 :EIG00011: -2.1782140 -2.1780594 -2.1772795 -2.1772795 -2.1771473 :EIG00016: -2.1771473 -2.1761594 -2.1761220 -0.4962842 -0.3971074 :EIG00021: -0.0042312 0.0930558 0.1390696 0.1390696 0.1751058 :EIG00026: 0.2346650 0.2346650 0.2748434 0.2943792 0.3497724 :EIG00031: 0.3575070 0.3575070 0.3967196 0.4764410 0.5780096 :EIG00036: 0.5780096 0.6146124 0.7297909 0.7630616 0.8250667 :EIG00041: 0.8250667 0.8257647 0.9270684 1.0974199 1.1368286 :EIG00046: 1.1368286 1.1624446 1.2066113 1.2195341 1.2195341 :EIG00051: 1.3338588 1.3739653 1.5010319 1.5082248 1.5082248 :EIG00056: 1.6336634 1.6336634 1.6420571 1.7083695 1.7083695 :EIG00061: 1.7564036 1.7744898 1.8146704 1.9697352 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125229 0.178434 2.00000000 :BAN00025: 25 0.140801 0.207532 2.00000000 :BAN00026: 26 0.182119 0.245786 2.00000000 :BAN00027: 27 0.209524 0.252232 2.00000000 :BAN00028: 28 0.217679 0.298624 2.00000000 :BAN00029: 29 0.223844 0.316722 2.00000000 :BAN00030: 30 0.232110 0.349773 1.95553485 :BAN00031: 31 0.288574 0.367164 1.88816273 :BAN00032: 32 0.288682 0.371195 1.86176430 :BAN00033: 33 0.324081 0.460676 0.18120587 :BAN00034: 34 0.324831 0.484782 0.11333225 :BAN00035: 35 0.404479 0.578010 0.00000000 :BAN00036: 36 0.404501 0.578140 0.00000000 :BAN00037: 37 0.614612 0.792991 0.00000000 :BAN00038: 38 0.626721 0.816588 0.00000000 :BAN00039: 39 0.691353 0.863301 0.00000000 Energy to separate low and high energystates: -0.05423 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84262 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43101 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4796 6.2253 0.0302 2.1447 4.3349 0.0000 1.3562 1.2632 1.2160 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5042 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1549 0.2694 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.490338 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850137 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617110.0201 0.0103 0.5596 1.0575 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1098 -0.4080 0.0111 -0.5286 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1240 1.6060 0.1385 0.0584 0.2463 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.787647 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619566 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3391 0.0724 0.0143 0.1398 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1211 0.3115 0.1608 0.0645 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131054 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522415509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443652742 Ry :2S 001: 2S -59.370317172 Ry :2PP001: 2P* -51.072294150 Ry :2P 001: 2P -50.154890954 Ry :3S 001: 3S -6.037772877 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.181 0.000 0.000 547.181 :1S 002: 1S -860.283121890 Ry :2S 002: 2S -108.415047962 Ry :2PP002: 2P* -96.771660646 Ry :2P 002: 2P -94.084368350 Ry :3S 002: 3S -13.171776348 Ry :3PP002: 3P* -9.260722693 Ry :3P 002: 3P -8.891666611 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961613 0.000000 14883.124634 14889.086248 :RTO002: 2 39.158664 0.000000 34991.583258 35030.741922 :RTO003: 3 13.992082 0.000000 0.000000 13.992082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7523408 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1532899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8494236 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486582 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0017636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0007039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0003757 :DIS : CHARGE DISTANCE ( 0.0017636 for atom 1 spin 1) 0.0009478 :BIG check (qbig,qrms,qtot) 0.588D-03 0.790D-03 0.948D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.247D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.133D-01 % :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Block 1 0.261D+01 :INFO : Block 2 0.606D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.166D+01 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9788 Expected 0.0549 Next 0.0112 All 0.9822 :INFO : Bounds 0.404D-01 0.200D+00 0.894D+01 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 4.406 RED 0.979 PRED 0.055 NEXT 0.011 :INFO : DMIXM and Projections 0.404D-01 0.112D-01 :DIRP : |BROYD|= 0.240D-03 |PRATT|= 0.125D-03 ANGLE= 37.8 DEGREES :DIRB : |BROYD|= 0.111D-02 |PRATT|= 0.822D-03 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532461 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555259 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486779 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263217 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 144.820 0.000 0.000 -144.820 partial forces :FOR003: 3.ATOM 16.498 0.000 0.000 -16.498 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -144.820 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.498 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -144.820000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.498000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE038: 38. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34432E+00 :EFG001: EFG = 0.53709 *10**21 V / m**2 V20 TOT/SRF= 0.46513 -0.00847 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26854 0.00000 0.00000 -0.26854 0.00000 0.00000 0.00000 -0.26854 0.00000 0.00000 -0.26854 0.00000 0.00000 0.00000 0.53709 0.00000 0.00000 0.53709 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73832 *10**21 V / m**2 V20 TOT/SRF= -4.10350 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36916 0.00000 0.00000 2.36916 0.00000 0.00000 0.00000 2.36916 0.00000 0.00000 2.36916 0.00000 0.00000 0.00000 -4.73832 0.00000 0.00000 -4.73832 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51425E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.549 0.000 0.000 -692.549 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.455 0.000 0.000 -16.455 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063425E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063425E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546157E-02 :DEN : DENSITY INTEGRALS = -5974.762745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54062 -0.60034 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07455 0.54062 -0.46607 v5,v5c,v5x -1.36801 -0.60034 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502177 -3.5502177 -3.5422393 -3.5422393 -3.5408518 :EIG00006: -3.5390421 -2.9737465 -2.9733788 -2.1787843 -2.1787319 :EIG00011: -2.1781969 -2.1780423 -2.1772630 -2.1772630 -2.1771309 :EIG00016: -2.1771309 -2.1761431 -2.1761057 -0.4962919 -0.3971074 :EIG00021: -0.0042399 0.0930058 0.1390347 0.1390347 0.1750314 :EIG00026: 0.2346428 0.2346428 0.2748166 0.2943426 0.3496923 :EIG00031: 0.3574705 0.3574705 0.3966393 0.4764401 0.5779985 :EIG00036: 0.5779985 0.6146100 0.7297571 0.7630570 0.8250620 :EIG00041: 0.8250620 0.8257687 0.9270684 1.0974364 1.1368285 :EIG00046: 1.1368285 1.1624464 1.2066175 1.2195358 1.2195358 :EIG00051: 1.3338622 1.3739649 1.5010231 1.5082256 1.5082256 :EIG00056: 1.6336662 1.6336662 1.6420324 1.7083538 1.7083538 :EIG00061: 1.7564095 1.7744842 1.8146572 1.9697478 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125194 0.178425 2.00000000 :BAN00025: 25 0.140783 0.207506 2.00000000 :BAN00026: 26 0.182091 0.245757 2.00000000 :BAN00027: 27 0.209457 0.252167 2.00000000 :BAN00028: 28 0.217632 0.298580 2.00000000 :BAN00029: 29 0.223801 0.316695 2.00000000 :BAN00030: 30 0.232086 0.349693 1.95544204 :BAN00031: 31 0.288518 0.367128 1.88839849 :BAN00032: 32 0.288620 0.371160 1.86183778 :BAN00033: 33 0.324028 0.460652 0.18105290 :BAN00034: 34 0.324778 0.484764 0.11326879 :BAN00035: 35 0.404433 0.577998 0.00000000 :BAN00036: 36 0.404456 0.578129 0.00000000 :BAN00037: 37 0.614610 0.792991 0.00000000 :BAN00038: 38 0.626723 0.816572 0.00000000 :BAN00039: 39 0.691344 0.863288 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2257 0.0302 2.1447 4.3349 0.0000 1.3562 1.2634 1.2161 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1553 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.500782 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849983 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0201 0.0103 0.5595 1.0574 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6058 0.1385 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.787816 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619488 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3390 0.0724 0.0143 0.1397 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1210 0.3115 0.1607 0.0645 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131044 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523712078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443706252 Ry :2S 001: 2S -59.370376604 Ry :2PP001: 2P* -51.072352741 Ry :2P 001: 2P -50.154949619 Ry :3S 001: 3S -6.037839196 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.491 0.000 0.000 547.491 :1S 002: 1S -860.283094984 Ry :2S 002: 2S -108.415024292 Ry :2PP002: 2P* -96.771636430 Ry :2P 002: 2P -94.084344207 Ry :3S 002: 3S -13.171758896 Ry :3PP002: 3P* -9.260705325 Ry :3P 002: 3P -8.891649368 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961907 0.000000 14883.124723 14889.086630 :RTO002: 2 39.158438 0.000000 34991.582905 35030.741343 :RTO003: 3 13.992010 0.000000 0.000000 13.992010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532461 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555259 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486779 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005475 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002967 :DIS : CHARGE DISTANCE ( 0.0014031 for atom 1 spin 1) 0.0007491 :BIG check (qbig,qrms,qtot) 0.468D-03 0.627D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.203D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.107D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.273D+01 :INFO : Block 2 0.601D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.166D+01 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.8138 Expected 0.0112 Next 0.0131 All 0.8055 :INFO : Bounds 0.502D-01 0.200D+00 0.763D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.633 RED 0.814 PRED 0.011 NEXT 0.013 :INFO : DMIXM and Projections 0.502D-01 0.131D-01 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.135D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.823D-03 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555219 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486781 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191740 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263304 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.058 0.000 0.000 -145.058 partial forces :FOR003: 3.ATOM 16.455 0.000 0.000 -16.455 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.058 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.455 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.058000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.455000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE039: 39. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34432E+00 :EFG001: EFG = 0.53651 *10**21 V / m**2 V20 TOT/SRF= 0.46463 -0.00848 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26826 0.00000 0.00000 -0.26826 0.00000 0.00000 0.00000 -0.26826 0.00000 0.00000 -0.26826 0.00000 0.00000 0.00000 0.53651 0.00000 0.00000 0.53651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73853 *10**21 V / m**2 V20 TOT/SRF= -4.10369 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36927 0.00000 0.00000 2.36927 0.00000 0.00000 0.00000 2.36927 0.00000 0.00000 2.36927 0.00000 0.00000 0.00000 -4.73853 0.00000 0.00000 -4.73853 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51425E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.595 0.000 0.000 -692.595 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.451 0.000 0.000 -16.451 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393135E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393135E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546121E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546121E-02 :DEN : DENSITY INTEGRALS = -5974.762557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54063 -0.60034 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07455 0.54063 -0.46607 v5,v5c,v5x -1.36802 -0.60034 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502229 -3.5502229 -3.5422445 -3.5422445 -3.5408547 :EIG00006: -3.5390450 -2.9737453 -2.9733776 -2.1787843 -2.1787319 :EIG00011: -2.1781969 -2.1780423 -2.1772631 -2.1772631 -2.1771309 :EIG00016: -2.1771309 -2.1761431 -2.1761057 -0.4962927 -0.3971077 :EIG00021: -0.0042405 0.0930025 0.1390322 0.1390322 0.1750264 :EIG00026: 0.2346410 0.2346410 0.2748147 0.2943400 0.3496869 :EIG00031: 0.3574679 0.3574679 0.3966340 0.4764399 0.5779975 :EIG00036: 0.5779975 0.6146097 0.7297548 0.7630566 0.8250618 :EIG00041: 0.8250618 0.8257688 0.9270683 1.0974377 1.1368285 :EIG00046: 1.1368285 1.1624466 1.2066179 1.2195358 1.2195358 :EIG00051: 1.3338623 1.3739647 1.5010225 1.5082256 1.5082256 :EIG00056: 1.6336665 1.6336665 1.6420306 1.7083527 1.7083527 :EIG00061: 1.7564098 1.7744836 1.8146564 1.9697488 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125191 0.178424 2.00000000 :BAN00025: 25 0.140782 0.207504 2.00000000 :BAN00026: 26 0.182089 0.245755 2.00000000 :BAN00027: 27 0.209452 0.252162 2.00000000 :BAN00028: 28 0.217629 0.298577 2.00000000 :BAN00029: 29 0.223798 0.316693 2.00000000 :BAN00030: 30 0.232084 0.349688 1.95543596 :BAN00031: 31 0.288514 0.367126 1.88837759 :BAN00032: 32 0.288616 0.371157 1.86187750 :BAN00033: 33 0.324024 0.460650 0.18104286 :BAN00034: 34 0.324774 0.484763 0.11326443 :BAN00035: 35 0.404430 0.577997 0.00000000 :BAN00036: 36 0.404453 0.578128 0.00000000 :BAN00037: 37 0.614610 0.792991 0.00000000 :BAN00038: 38 0.626723 0.816571 0.00000000 :BAN00039: 39 0.691343 0.863287 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84256 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43096 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154546 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2257 0.0302 2.1447 4.3349 0.0000 1.3562 1.2634 1.2161 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1553 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.501404 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0201 0.0103 0.5595 1.0574 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6058 0.1385 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.787812 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619482 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3390 0.0724 0.0143 0.1397 0.1993 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1210 0.3115 0.1607 0.0645 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.131043 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523826086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443708305 Ry :2S 001: 2S -59.370379693 Ry :2PP001: 2P* -51.072355685 Ry :2P 001: 2P -50.154952576 Ry :3S 001: 3S -6.037843661 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.519 0.000 0.000 547.519 :1S 002: 1S -860.283095200 Ry :2S 002: 2S -108.415024500 Ry :2PP002: 2P* -96.771636643 Ry :2P 002: 2P -94.084344419 Ry :3S 002: 3S -13.171758945 Ry :3PP002: 3P* -9.260705373 Ry :3P 002: 3P -8.891649412 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961927 0.000000 14883.124727 14889.086653 :RTO002: 2 39.158437 0.000000 34991.582889 35030.741325 :RTO003: 3 13.992005 0.000000 0.000000 13.992005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1537377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194824 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555219 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486781 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191740 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013787 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002907 :DIS : CHARGE DISTANCE ( 0.0013787 for atom 1 spin 1) 0.0007360 :BIG check (qbig,qrms,qtot) 0.460D-03 0.616D-03 0.736D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.200D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.105D-01 % :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.596D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.165D+01 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9846 Expected 0.0131 Next 0.0090 All 0.9833 :INFO : Bounds 0.510D-01 0.200D+00 0.111D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.899 RED 0.985 PRED 0.013 NEXT 0.009 :INFO : DMIXM and Projections 0.510D-01 0.902D-02 :DIRP : |BROYD|= 0.468D-03 |PRATT|= 0.143D-03 ANGLE= 40.3 DEGREES :DIRB : |BROYD|= 0.199D-02 |PRATT|= 0.824D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554631 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486834 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191791 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.076 0.000 0.000 -145.076 partial forces :FOR003: 3.ATOM 16.451 0.000 0.000 -16.451 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 -145.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.451 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 -145.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.451000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE040: 40. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.52818 *10**21 V / m**2 V20 TOT/SRF= 0.45742 -0.00855 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26409 0.00000 0.00000 -0.26409 0.00000 0.00000 0.00000 -0.26409 0.00000 0.00000 -0.26409 0.00000 0.00000 0.00000 0.52818 0.00000 0.00000 0.52818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74373 *10**21 V / m**2 V20 TOT/SRF= -4.10819 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37186 0.00000 0.00000 2.37186 0.00000 0.00000 0.00000 2.37186 0.00000 0.00000 2.37186 0.00000 0.00000 0.00000 -4.74373 0.00000 0.00000 -4.74373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.616 0.000 0.000 -693.616 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.404 0.000 0.000 -16.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545717E-02 :DEN : DENSITY INTEGRALS = -5974.759568 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36810 -0.60042 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503004 -3.5503004 -3.5423222 -3.5423222 -3.5409051 :EIG00006: -3.5390954 -2.9737248 -2.9733571 -2.1787870 -2.1787346 :EIG00011: -2.1781997 -2.1780450 -2.1772648 -2.1772648 -2.1771326 :EIG00016: -2.1771326 -2.1761443 -2.1761069 -0.4963059 -0.3971136 :EIG00021: -0.0042486 0.0929523 0.1389908 0.1389908 0.1749527 :EIG00026: 0.2346130 0.2346130 0.2747838 0.2942968 0.3496078 :EIG00031: 0.3574264 0.3574264 0.3965558 0.4764392 0.5779815 :EIG00036: 0.5779815 0.6146047 0.7297190 0.7630496 0.8250589 :EIG00041: 0.8250589 0.8257683 0.9270679 1.0974586 1.1368276 :EIG00046: 1.1368276 1.1624494 1.2066254 1.2195356 1.2195356 :EIG00051: 1.3338643 1.3739596 1.5010143 1.5082271 1.5082271 :EIG00056: 1.6336704 1.6336704 1.6420021 1.7083360 1.7083360 :EIG00061: 1.7564147 1.7744739 1.8146446 1.9697648 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125155 0.178410 2.00000000 :BAN00025: 25 0.140759 0.207475 2.00000000 :BAN00026: 26 0.182057 0.245720 2.00000000 :BAN00027: 27 0.209385 0.252096 2.00000000 :BAN00028: 28 0.217580 0.298527 2.00000000 :BAN00029: 29 0.223751 0.316661 2.00000000 :BAN00030: 30 0.232059 0.349609 1.95535153 :BAN00031: 31 0.288453 0.367085 1.88862547 :BAN00032: 32 0.288552 0.371116 1.86191183 :BAN00033: 33 0.323963 0.460624 0.18090986 :BAN00034: 34 0.324714 0.484745 0.11320131 :BAN00035: 35 0.404383 0.577981 0.00000000 :BAN00036: 36 0.404407 0.578112 0.00000000 :BAN00037: 37 0.614605 0.792990 0.00000000 :BAN00038: 38 0.626726 0.816553 0.00000000 :BAN00039: 39 0.691333 0.863272 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2261 0.0302 2.1447 4.3349 0.0000 1.3562 1.2636 1.2162 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1557 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.508431 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849832 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5595 1.0574 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6057 0.1385 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.787416 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619395 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3390 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1210 0.3114 0.1607 0.0644 0.1869 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131029 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525616012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443733314 Ry :2S 001: 2S -59.370426577 Ry :2PP001: 2P* -51.072399632 Ry :2P 001: 2P -50.154996786 Ry :3S 001: 3S -6.037912704 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.158 0.000 0.000 548.158 :1S 002: 1S -860.283104212 Ry :2S 002: 2S -108.415032055 Ry :2PP002: 2P* -96.771644521 Ry :2P 002: 2P -94.084352254 Ry :3S 002: 3S -13.171761200 Ry :3PP002: 3P* -9.260707582 Ry :3P 002: 3P -8.891651519 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962233 0.000000 14883.124296 14889.086529 :RTO002: 2 39.158443 0.000000 34991.583032 35030.741475 :RTO003: 3 13.991913 0.000000 0.000000 13.991913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1541705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491185 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193946 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554631 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486834 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191791 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010005 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003988 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002037 :DIS : CHARGE DISTANCE ( 0.0010005 for atom 1 spin 1) 0.0005343 :BIG check (qbig,qrms,qtot) 0.333D-03 0.447D-03 0.534D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.765D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.312D+01 :INFO : Block 2 0.594D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.171D+01 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.7315 Expected 0.0090 Next 0.0537 All 0.7287 :INFO : Bounds 0.701D-01 0.200D+00 0.186D+01 0.701D-01 :DIRM : MEMORY 8/8 RESCALE 5.359 RED 0.732 PRED 0.009 NEXT 0.054 :INFO : DMIXM and Projections 0.701D-01 0.537D-01 :DIRP : |BROYD|= 0.139D-02 |PRATT|= 0.157D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.524D-02 |PRATT|= 0.827D-03 ANGLE= 56.9 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487040 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263398 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.458 0.000 0.000 -145.458 partial forces :FOR003: 3.ATOM 16.404 0.000 0.000 -16.404 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 -145.458 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.404 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 -145.458000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.404000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE041: 41. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50514 *10**21 V / m**2 V20 TOT/SRF= 0.43746 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25257 0.00000 0.00000 -0.25257 0.00000 0.00000 0.00000 -0.25257 0.00000 0.00000 -0.25257 0.00000 0.00000 0.00000 0.50514 0.00000 0.00000 0.50514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75765 *10**21 V / m**2 V20 TOT/SRF= -4.12025 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37882 0.00000 0.00000 2.37882 0.00000 0.00000 0.00000 2.37882 0.00000 0.00000 2.37882 0.00000 0.00000 0.00000 -4.75765 0.00000 0.00000 -4.75765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.258 0.000 0.000 -696.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.291 0.000 0.000 -16.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387467E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387467E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057234E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057234E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544753E-02 :DEN : DENSITY INTEGRALS = -5974.752191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54084 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54084 -0.46612 v5,v5c,v5x -1.36831 -0.60062 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505046 -3.5505046 -3.5425270 -3.5425270 -3.5410362 :EIG00006: -3.5392266 -2.9736737 -2.9733060 -2.1787862 -2.1787338 :EIG00011: -2.1781990 -2.1780444 -2.1772616 -2.1772616 -2.1771295 :EIG00016: -2.1771295 -2.1761397 -2.1761023 -0.4963384 -0.3971267 :EIG00021: -0.0042694 0.0928209 0.1388834 0.1388834 0.1747592 :EIG00026: 0.2345408 0.2345408 0.2747032 0.2941846 0.3493993 :EIG00031: 0.3573181 0.3573181 0.3963500 0.4764380 0.5779406 :EIG00036: 0.5779406 0.6145925 0.7296257 0.7630317 0.8250513 :EIG00041: 0.8250513 0.8257680 0.9270670 1.0975119 1.1368251 :EIG00046: 1.1368251 1.1624561 1.2066453 1.2195356 1.2195356 :EIG00051: 1.3338698 1.3739477 1.5009928 1.5082313 1.5082313 :EIG00056: 1.6336806 1.6336806 1.6419288 1.7082920 1.7082920 :EIG00061: 1.7564275 1.7744494 1.8146133 1.9698059 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125059 0.178375 2.00000000 :BAN00025: 25 0.140700 0.207398 2.00000000 :BAN00026: 26 0.181974 0.245630 2.00000000 :BAN00027: 27 0.209207 0.251921 2.00000000 :BAN00028: 28 0.217450 0.298397 2.00000000 :BAN00029: 29 0.223632 0.316579 2.00000000 :BAN00030: 30 0.231994 0.349400 1.95512843 :BAN00031: 31 0.288296 0.366979 1.88919370 :BAN00032: 32 0.288384 0.371010 1.86208789 :BAN00033: 33 0.323805 0.460555 0.18055602 :BAN00034: 34 0.324557 0.484700 0.11303396 :BAN00035: 35 0.404260 0.577941 0.00000000 :BAN00036: 36 0.404284 0.578071 0.00000000 :BAN00037: 37 0.614592 0.792987 0.00000000 :BAN00038: 38 0.626733 0.816505 0.00000000 :BAN00039: 39 0.691306 0.863234 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156118 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3562 1.2641 1.2164 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.527459 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849451 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5594 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.786383 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619167 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130991 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530144320 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5399310167 = 26.1643824357 sum_i Sigma_oo(i)*n(i)/2= 81.810457408 *n/2= 81.7802991956 :EORB -0.623322680054 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443803883 Ry :2S 001: 2S -59.370553620 Ry :2PP001: 2P* -51.072519145 Ry :2P 001: 2P -50.155116974 Ry :3S 001: 3S -6.038094184 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.822 0.000 0.000 549.822 :1S 002: 1S -860.283114174 Ry :2S 002: 2S -108.415039650 Ry :2PP002: 2P* -96.771652692 Ry :2P 002: 2P -94.084360350 Ry :3S 002: 3S -13.171758954 Ry :3PP002: 3P* -9.260705270 Ry :3P 002: 3P -8.891649024 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963031 0.000000 14883.123091 14889.086121 :RTO002: 2 39.158370 0.000000 34991.583372 35030.741742 :RTO003: 3 13.991684 0.000000 0.000000 13.991684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487380 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487040 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000193 :DIS : CHARGE DISTANCE ( 0.0000308 for atom 2 spin 1) 0.0000237 :BIG check (qbig,qrms,qtot) 0.103D-04 0.171D-04 0.237D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.146D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.332D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.294D+01 :INFO : Block 2 0.615D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.160D+01 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.0767 Expected 0.0537 Next 0.9546 All 0.0462 :INFO : Bounds 0.140D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.977 RED 0.077 PRED 0.054 NEXT 0.955 :INFO : DMIXM and Projections 0.105D+00 0.955D+00 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.218D-04 ANGLE= 22.3 DEGREES :DIRB : |BROYD|= 0.850D-04 |PRATT|= 0.569D-04 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535966 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553089 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191852 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.436 0.000 0.000 -146.436 partial forces :FOR003: 3.ATOM 16.291 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.436 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.436000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE042: 42. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50516 *10**21 V / m**2 V20 TOT/SRF= 0.43748 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25258 0.00000 0.00000 -0.25258 0.00000 0.00000 0.00000 -0.25258 0.00000 0.00000 -0.25258 0.00000 0.00000 0.00000 0.50516 0.00000 0.00000 0.50516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75779 *10**21 V / m**2 V20 TOT/SRF= -4.12036 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37889 0.00000 0.00000 2.37889 0.00000 0.00000 0.00000 2.37889 0.00000 0.00000 2.37889 0.00000 0.00000 0.00000 -4.75779 0.00000 0.00000 -4.75779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.144 0.000 0.000 -696.144 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.296 0.000 0.000 -16.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387399E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387399E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057174E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057174E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544754E-02 :DEN : DENSITY INTEGRALS = -5974.752646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54083 -0.46612 v5,v5c,v5x -1.36831 -0.60061 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505026 -3.5505026 -3.5425250 -3.5425250 -3.5410348 :EIG00006: -3.5392252 -2.9736771 -2.9733094 -2.1787808 -2.1787283 :EIG00011: -2.1781936 -2.1780390 -2.1772563 -2.1772563 -2.1771241 :EIG00016: -2.1771241 -2.1761343 -2.1760969 -0.4963367 -0.3971250 :EIG00021: -0.0042689 0.0928227 0.1388851 0.1388851 0.1747614 :EIG00026: 0.2345424 0.2345424 0.2747042 0.2941861 0.3494015 :EIG00031: 0.3573194 0.3573194 0.3963522 0.4764384 0.5779418 :EIG00036: 0.5779418 0.6145933 0.7296272 0.7630322 0.8250513 :EIG00041: 0.8250513 0.8257686 0.9270672 1.0975106 1.1368251 :EIG00046: 1.1368251 1.1624558 1.2066454 1.2195360 1.2195360 :EIG00051: 1.3338702 1.3739487 1.5009934 1.5082315 1.5082315 :EIG00056: 1.6336803 1.6336803 1.6419302 1.7082923 1.7082923 :EIG00061: 1.7564275 1.7744501 1.8146135 1.9698050 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125061 0.178377 2.00000000 :BAN00025: 25 0.140701 0.207399 2.00000000 :BAN00026: 26 0.181975 0.245631 2.00000000 :BAN00027: 27 0.209209 0.251923 2.00000000 :BAN00028: 28 0.217452 0.298398 2.00000000 :BAN00029: 29 0.223633 0.316580 2.00000000 :BAN00030: 30 0.231995 0.349402 1.95513033 :BAN00031: 31 0.288298 0.366980 1.88918842 :BAN00032: 32 0.288385 0.371011 1.86208609 :BAN00033: 33 0.323807 0.460556 0.18055977 :BAN00034: 34 0.324558 0.484701 0.11303538 :BAN00035: 35 0.404262 0.577942 0.00000000 :BAN00036: 36 0.404286 0.578072 0.00000000 :BAN00037: 37 0.614593 0.792987 0.00000000 :BAN00038: 38 0.626733 0.816506 0.00000000 :BAN00039: 39 0.691306 0.863234 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.534086 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849814 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0575 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6057 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.761911 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619221 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528137600 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443803849 Ry :2S 001: 2S -59.370552555 Ry :2PP001: 2P* -51.072518224 Ry :2P 001: 2P -50.155116039 Ry :3S 001: 3S -6.038092382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.761 0.000 0.000 549.761 :1S 002: 1S -860.283104021 Ry :2S 002: 2S -108.415030728 Ry :2PP002: 2P* -96.771643538 Ry :2P 002: 2P -94.084351228 Ry :3S 002: 3S -13.171753279 Ry :3PP002: 3P* -9.260699636 Ry :3P 002: 3P -8.891643456 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963589 0.000000 14883.123145 14889.086734 :RTO002: 2 39.159720 0.000000 34991.583238 35030.742957 :RTO003: 3 13.991707 0.000000 0.000000 13.991707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503014 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549771 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192211 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535966 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553089 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191852 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005173 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000310 :DIS : CHARGE DISTANCE ( 0.0005173 for atom 1 spin 1) 0.0003000 :BIG check (qbig,qrms,qtot) 0.172D-03 0.256D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.386D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.277D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.166D+01 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 11.6260 Expected 0.9546 Next 0.0821 All 11.6329 :INFO : Bounds 0.524D-01 0.200D+00 0.122D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.668 RED 11.626 PRED 0.955 NEXT 0.082 :INFO : DMIXM and Projections 0.524D-01 0.821D-01 :DIRP : |BROYD|= 0.222D-04 |PRATT|= 0.119D-03 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.567D-04 |PRATT|= 0.328D-03 ANGLE= 57.8 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.383 0.000 0.000 -146.383 partial forces :FOR003: 3.ATOM 16.296 0.000 0.000 -16.296 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.383 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.296 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.383000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.296000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE043: 43. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50509 *10**21 V / m**2 V20 TOT/SRF= 0.43742 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25254 0.00000 0.00000 -0.25254 0.00000 0.00000 0.00000 -0.25254 0.00000 0.00000 -0.25254 0.00000 0.00000 0.00000 0.50509 0.00000 0.00000 0.50509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75757 *10**21 V / m**2 V20 TOT/SRF= -4.12018 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37879 0.00000 0.00000 2.37879 0.00000 0.00000 0.00000 2.37879 0.00000 0.00000 2.37879 0.00000 0.00000 0.00000 -4.75757 0.00000 0.00000 -4.75757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.191 0.000 0.000 -696.191 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.291 0.000 0.000 -16.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057233E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057233E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544736E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544736E-02 :DEN : DENSITY INTEGRALS = -5974.752411 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54084 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54084 -0.46612 v5,v5c,v5x -1.36831 -0.60062 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505050 -3.5505050 -3.5425275 -3.5425275 -3.5410362 :EIG00006: -3.5392267 -2.9736751 -2.9733074 -2.1787827 -2.1787303 :EIG00011: -2.1781956 -2.1780410 -2.1772583 -2.1772583 -2.1771261 :EIG00016: -2.1771261 -2.1761363 -2.1760990 -0.4963376 -0.3971257 :EIG00021: -0.0042694 0.0928208 0.1388837 0.1388837 0.1747588 :EIG00026: 0.2345412 0.2345412 0.2747032 0.2941846 0.3493989 :EIG00031: 0.3573181 0.3573181 0.3963496 0.4764381 0.5779411 :EIG00036: 0.5779411 0.6145929 0.7296259 0.7630319 0.8250512 :EIG00041: 0.8250512 0.8257684 0.9270671 1.0975116 1.1368251 :EIG00046: 1.1368251 1.1624560 1.2066455 1.2195359 1.2195359 :EIG00051: 1.3338702 1.3739483 1.5009929 1.5082314 1.5082314 :EIG00056: 1.6336805 1.6336805 1.6419289 1.7082919 1.7082919 :EIG00061: 1.7564276 1.7744496 1.8146132 1.9698057 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125059 0.178376 2.00000000 :BAN00025: 25 0.140700 0.207398 2.00000000 :BAN00026: 26 0.181974 0.245630 2.00000000 :BAN00027: 27 0.209207 0.251921 2.00000000 :BAN00028: 28 0.217450 0.298397 2.00000000 :BAN00029: 29 0.223631 0.316579 2.00000000 :BAN00030: 30 0.231994 0.349400 1.95512770 :BAN00031: 31 0.288296 0.366979 1.88919555 :BAN00032: 32 0.288383 0.371010 1.86208837 :BAN00033: 33 0.323805 0.460555 0.18055487 :BAN00034: 34 0.324557 0.484700 0.11303350 :BAN00035: 35 0.404260 0.577941 0.00000000 :BAN00036: 36 0.404284 0.578072 0.00000000 :BAN00037: 37 0.614593 0.792987 0.00000000 :BAN00038: 38 0.626733 0.816506 0.00000000 :BAN00039: 39 0.691306 0.863234 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.534370 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849812 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.761924 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130960 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528233095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443805374 Ry :2S 001: 2S -59.370554115 Ry :2PP001: 2P* -51.072519764 Ry :2P 001: 2P -50.155117581 Ry :3S 001: 3S -6.038094473 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.782 0.000 0.000 549.782 :1S 002: 1S -860.283107819 Ry :2S 002: 2S -108.415034101 Ry :2PP002: 2P* -96.771646993 Ry :2P 002: 2P -94.084354671 Ry :3S 002: 3S -13.171755385 Ry :3PP002: 3P* -9.260701726 Ry :3P 002: 3P -8.891645520 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963600 0.000000 14883.123157 14889.086757 :RTO002: 2 39.159740 0.000000 34991.583266 35030.743006 :RTO003: 3 13.991697 0.000000 0.000000 13.991697 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549894 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490984 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005152 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003495 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000267 :DIS : CHARGE DISTANCE ( 0.0005152 for atom 1 spin 1) 0.0002971 :BIG check (qbig,qrms,qtot) 0.172D-03 0.254D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.169D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.385D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.9968 Expected 0.0821 Next 0.0379 All 0.9971 :INFO : Bounds 0.525D-01 0.200D+00 0.264D+01 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.416 RED 0.997 PRED 0.082 NEXT 0.038 :INFO : DMIXM and Projections 0.525D-01 0.379D-01 :DIRP : |BROYD|= 0.911D-04 |PRATT|= 0.112D-03 ANGLE= 91.3 DEGREES :DIRB : |BROYD|= 0.262D-03 |PRATT|= 0.326D-03 ANGLE= 113.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553068 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487159 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275832 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.409 0.000 0.000 -146.409 partial forces :FOR003: 3.ATOM 16.291 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.409 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE044: 44. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50441 *10**21 V / m**2 V20 TOT/SRF= 0.43683 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25221 0.00000 0.00000 -0.25221 0.00000 0.00000 0.00000 -0.25221 0.00000 0.00000 -0.25221 0.00000 0.00000 0.00000 0.50441 0.00000 0.00000 0.50441 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75829 *10**21 V / m**2 V20 TOT/SRF= -4.12080 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37914 0.00000 0.00000 2.37914 0.00000 0.00000 0.00000 2.37914 0.00000 0.00000 2.37914 0.00000 0.00000 0.00000 -4.75829 0.00000 0.00000 -4.75829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.937 0.000 0.000 -695.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544762E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544762E-02 :DEN : DENSITY INTEGRALS = -5974.753439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54083 -0.46612 v5,v5c,v5x -1.36831 -0.60061 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505027 -3.5505027 -3.5425252 -3.5425252 -3.5410342 :EIG00006: -3.5392246 -2.9736835 -2.9733158 -2.1787687 -2.1787163 :EIG00011: -2.1781816 -2.1780270 -2.1772443 -2.1772443 -2.1771121 :EIG00016: -2.1771121 -2.1761223 -2.1760850 -0.4963332 -0.3971213 :EIG00021: -0.0042684 0.0928240 0.1388870 0.1388870 0.1747623 :EIG00026: 0.2345447 0.2345447 0.2747047 0.2941873 0.3494017 :EIG00031: 0.3573203 0.3573203 0.3963525 0.4764391 0.5779434 :EIG00036: 0.5779434 0.6145948 0.7296287 0.7630328 0.8250510 :EIG00041: 0.8250510 0.8257701 0.9270675 1.0975083 1.1368253 :EIG00046: 1.1368253 1.1624551 1.2066457 1.2195368 1.2195368 :EIG00051: 1.3338709 1.3739508 1.5009941 1.5082320 1.5082320 :EIG00056: 1.6336798 1.6336798 1.6419324 1.7082923 1.7082923 :EIG00061: 1.7564275 1.7744513 1.8146132 1.9698035 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125062 0.178379 2.00000000 :BAN00025: 25 0.140703 0.207400 2.00000000 :BAN00026: 26 0.181977 0.245634 2.00000000 :BAN00027: 27 0.209210 0.251924 2.00000000 :BAN00028: 28 0.217453 0.298399 2.00000000 :BAN00029: 29 0.223634 0.316581 2.00000000 :BAN00030: 30 0.231996 0.349402 1.95512933 :BAN00031: 31 0.288299 0.366981 1.88919071 :BAN00032: 32 0.288386 0.371012 1.86208531 :BAN00033: 33 0.323808 0.460557 0.18055971 :BAN00034: 34 0.324559 0.484701 0.11303494 :BAN00035: 35 0.404262 0.577943 0.00000000 :BAN00036: 36 0.404286 0.578074 0.00000000 :BAN00037: 37 0.614595 0.792988 0.00000000 :BAN00038: 38 0.626733 0.816508 0.00000000 :BAN00039: 39 0.691306 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155789 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.534317 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.761967 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619226 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527877332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443809514 Ry :2S 001: 2S -59.370555871 Ry :2PP001: 2P* -51.072521892 Ry :2P 001: 2P -50.155119676 Ry :3S 001: 3S -6.038092417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.653 0.000 0.000 549.653 :1S 002: 1S -860.283081597 Ry :2S 002: 2S -108.415010991 Ry :2PP002: 2P* -96.771623299 Ry :2P 002: 2P -94.084331055 Ry :3S 002: 3S -13.171740639 Ry :3PP002: 3P* -9.260687088 Ry :3P 002: 3P -8.891631051 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963584 0.000000 14883.123251 14889.086835 :RTO002: 2 39.159582 0.000000 34991.582974 35030.742556 :RTO003: 3 13.991739 0.000000 0.000000 13.991739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553068 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487159 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003384 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000389 :DIS : CHARGE DISTANCE ( 0.0005245 for atom 1 spin 1) 0.0003006 :BIG check (qbig,qrms,qtot) 0.175D-03 0.255D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.169D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.392D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 1.0077 Expected 0.0379 Next 0.0278 All 1.0177 :INFO : Bounds 0.516D-01 0.200D+00 0.360D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.209 RED 1.008 PRED 0.038 NEXT 0.028 :INFO : DMIXM and Projections 0.516D-01 0.278D-01 :DIRP : |BROYD|= 0.182D-04 |PRATT|= 0.104D-03 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.592D-04 |PRATT|= 0.324D-03 ANGLE= 65.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553070 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.284 0.000 0.000 -146.284 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.284 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.284000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE045: 45. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50449 *10**21 V / m**2 V20 TOT/SRF= 0.43691 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25225 0.00000 0.00000 -0.25225 0.00000 0.00000 0.00000 -0.25225 0.00000 0.00000 -0.25225 0.00000 0.00000 0.00000 0.50449 0.00000 0.00000 0.50449 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75812 *10**21 V / m**2 V20 TOT/SRF= -4.12065 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37906 0.00000 0.00000 2.37906 0.00000 0.00000 0.00000 2.37906 0.00000 0.00000 2.37906 0.00000 0.00000 0.00000 -4.75812 0.00000 0.00000 -4.75812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.835 0.000 0.000 -695.835 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.310 0.000 0.000 -16.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057008E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544753E-02 :DEN : DENSITY INTEGRALS = -5974.753613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54083 -0.46612 v5,v5c,v5x -1.36831 -0.60061 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505024 -3.5505024 -3.5425248 -3.5425248 -3.5410343 :EIG00006: -3.5392248 -2.9736851 -2.9733174 -2.1787653 -2.1787129 :EIG00011: -2.1781781 -2.1780235 -2.1772410 -2.1772410 -2.1771088 :EIG00016: -2.1771088 -2.1761191 -2.1760817 -0.4963320 -0.3971202 :EIG00021: -0.0042684 0.0928248 0.1388878 0.1388878 0.1747631 :EIG00026: 0.2345456 0.2345456 0.2747046 0.2941875 0.3494023 :EIG00031: 0.3573206 0.3573206 0.3963530 0.4764390 0.5779438 :EIG00036: 0.5779438 0.6145954 0.7296294 0.7630329 0.8250509 :EIG00041: 0.8250509 0.8257705 0.9270675 1.0975073 1.1368254 :EIG00046: 1.1368254 1.1624547 1.2066455 1.2195371 1.2195371 :EIG00051: 1.3338710 1.3739515 1.5009943 1.5082320 1.5082320 :EIG00056: 1.6336796 1.6336796 1.6419333 1.7082925 1.7082925 :EIG00061: 1.7564273 1.7744517 1.8146131 1.9698027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125063 0.178380 2.00000000 :BAN00025: 25 0.140703 0.207400 2.00000000 :BAN00026: 26 0.181978 0.245635 2.00000000 :BAN00027: 27 0.209211 0.251924 2.00000000 :BAN00028: 28 0.217453 0.298400 2.00000000 :BAN00029: 29 0.223635 0.316581 2.00000000 :BAN00030: 30 0.231997 0.349403 1.95513002 :BAN00031: 31 0.288299 0.366982 1.88918869 :BAN00032: 32 0.288387 0.371013 1.86208446 :BAN00033: 33 0.323808 0.460557 0.18056155 :BAN00034: 34 0.324559 0.484702 0.11303528 :BAN00035: 35 0.404262 0.577944 0.00000000 :BAN00036: 36 0.404286 0.578074 0.00000000 :BAN00037: 37 0.614595 0.792988 0.00000000 :BAN00038: 38 0.626732 0.816508 0.00000000 :BAN00039: 39 0.691306 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.534187 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.762019 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619228 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527796724 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443815392 Ry :2S 001: 2S -59.370559008 Ry :2PP001: 2P* -51.072525411 Ry :2P 001: 2P -50.155123160 Ry :3S 001: 3S -6.038092347 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.593 0.000 0.000 549.593 :1S 002: 1S -860.283075234 Ry :2S 002: 2S -108.415005437 Ry :2PP002: 2P* -96.771617596 Ry :2P 002: 2P -94.084325372 Ry :3S 002: 3S -13.171737091 Ry :3PP002: 3P* -9.260683565 Ry :3P 002: 3P -8.891627568 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963578 0.000000 14883.123369 14889.086946 :RTO002: 2 39.159538 0.000000 34991.582871 35030.742409 :RTO003: 3 13.991747 0.000000 0.000000 13.991747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490866 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192276 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553070 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000415 :DIS : CHARGE DISTANCE ( 0.0005288 for atom 1 spin 1) 0.0003019 :BIG check (qbig,qrms,qtot) 0.176D-03 0.256D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.392D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.980D+00 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 0.9959 Expected 0.0278 Next 0.0188 All 0.9979 :INFO : Bounds 0.517D-01 0.200D+00 0.531D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.034 RED 0.996 PRED 0.028 NEXT 0.019 :INFO : DMIXM and Projections 0.517D-01 0.188D-01 :DIRP : |BROYD|= 0.223D-04 |PRATT|= 0.996D-04 ANGLE= 119.4 DEGREES :DIRB : |BROYD|= 0.724D-04 |PRATT|= 0.323D-03 ANGLE= 130.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535931 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553088 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487174 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.242 0.000 0.000 -146.242 partial forces :FOR003: 3.ATOM 16.310 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.242 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.242000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.310000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE046: 46. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50491 *10**21 V / m**2 V20 TOT/SRF= 0.43726 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25245 0.00000 0.00000 -0.25245 0.00000 0.00000 0.00000 -0.25245 0.00000 0.00000 -0.25245 0.00000 0.00000 0.00000 0.50491 0.00000 0.00000 0.50491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75840 *10**21 V / m**2 V20 TOT/SRF= -4.12090 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37920 0.00000 0.00000 2.37920 0.00000 0.00000 0.00000 2.37920 0.00000 0.00000 2.37920 0.00000 0.00000 0.00000 -4.75840 0.00000 0.00000 -4.75840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.809 0.000 0.000 -695.809 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.315 0.000 0.000 -16.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544742E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544742E-02 :DEN : DENSITY INTEGRALS = -5974.753461 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54082 -0.46612 v5,v5c,v5x -1.36830 -0.60061 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505017 -3.5505017 -3.5425241 -3.5425241 -3.5410362 :EIG00006: -3.5392267 -2.9736855 -2.9733178 -2.1787662 -2.1787138 :EIG00011: -2.1781791 -2.1780245 -2.1772418 -2.1772418 -2.1771097 :EIG00016: -2.1771097 -2.1761199 -2.1760825 -0.4963317 -0.3971202 :EIG00021: -0.0042682 0.0928262 0.1388879 0.1388879 0.1747649 :EIG00026: 0.2345457 0.2345457 0.2747038 0.2941867 0.3494037 :EIG00031: 0.3573205 0.3573205 0.3963545 0.4764388 0.5779431 :EIG00036: 0.5779431 0.6145954 0.7296300 0.7630323 0.8250511 :EIG00041: 0.8250511 0.8257700 0.9270672 1.0975065 1.1368253 :EIG00046: 1.1368253 1.1624543 1.2066450 1.2195368 1.2195368 :EIG00051: 1.3338706 1.3739515 1.5009945 1.5082318 1.5082318 :EIG00056: 1.6336794 1.6336794 1.6419342 1.7082927 1.7082927 :EIG00061: 1.7564267 1.7744518 1.8146131 1.9698021 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125064 0.178380 2.00000000 :BAN00025: 25 0.140703 0.207399 2.00000000 :BAN00026: 26 0.181978 0.245635 2.00000000 :BAN00027: 27 0.209212 0.251925 2.00000000 :BAN00028: 28 0.217453 0.298399 2.00000000 :BAN00029: 29 0.223636 0.316580 2.00000000 :BAN00030: 30 0.231998 0.349404 1.95513281 :BAN00031: 31 0.288299 0.366982 1.88918004 :BAN00032: 32 0.288387 0.371013 1.86208254 :BAN00033: 33 0.323808 0.460557 0.18056840 :BAN00034: 34 0.324559 0.484702 0.11303621 :BAN00035: 35 0.404262 0.577943 0.00000000 :BAN00036: 36 0.404286 0.578074 0.00000000 :BAN00037: 37 0.614595 0.792987 0.00000000 :BAN00038: 38 0.626732 0.816508 0.00000000 :BAN00039: 39 0.691306 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155785 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.533380 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.761986 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619229 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527809513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443821092 Ry :2S 001: 2S -59.370563079 Ry :2PP001: 2P* -51.072529751 Ry :2P 001: 2P -50.155127475 Ry :3S 001: 3S -6.038092628 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.585 0.000 0.000 549.585 :1S 002: 1S -860.283077048 Ry :2S 002: 2S -108.415006992 Ry :2PP002: 2P* -96.771619200 Ry :2P 002: 2P -94.084326970 Ry :3S 002: 3S -13.171738024 Ry :3PP002: 3P* -9.260684492 Ry :3P 002: 3P -8.891628484 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963562 0.000000 14883.123430 14889.086993 :RTO002: 2 39.159543 0.000000 34991.582891 35030.742434 :RTO003: 3 13.991747 0.000000 0.000000 13.991747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490882 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192288 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535931 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553088 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487174 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005386 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0005386 for atom 1 spin 1) 0.0003067 :BIG check (qbig,qrms,qtot) 0.180D-03 0.260D-03 0.307D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.169D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.962D+00 :INFO : Block 4 0.195D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 1.0110 Expected 0.0188 Next 0.0208 All 1.0131 :INFO : Bounds 0.511D-01 0.200D+00 0.480D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.879 RED 1.011 PRED 0.019 NEXT 0.021 :INFO : DMIXM and Projections 0.511D-01 0.208D-01 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.954D-04 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.359D-04 |PRATT|= 0.322D-03 ANGLE= 137.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535939 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.224 0.000 0.000 -146.224 partial forces :FOR003: 3.ATOM 16.315 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.224 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.224000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.315000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE047: 47. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50482 *10**21 V / m**2 V20 TOT/SRF= 0.43719 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25241 0.00000 0.00000 -0.25241 0.00000 0.00000 0.00000 -0.25241 0.00000 0.00000 -0.25241 0.00000 0.00000 0.00000 0.50482 0.00000 0.00000 0.50482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75856 *10**21 V / m**2 V20 TOT/SRF= -4.12104 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37928 0.00000 0.00000 2.37928 0.00000 0.00000 0.00000 2.37928 0.00000 0.00000 2.37928 0.00000 0.00000 0.00000 -4.75856 0.00000 0.00000 -4.75856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.822 0.000 0.000 -695.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.317 0.000 0.000 -16.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386956E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386956E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056917E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056917E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544749E-02 :DEN : DENSITY INTEGRALS = -5974.753416 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54082 -0.46612 v5,v5c,v5x -1.36830 -0.60060 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505016 -3.5505016 -3.5425240 -3.5425240 -3.5410363 :EIG00006: -3.5392268 -2.9736855 -2.9733179 -2.1787668 -2.1787143 :EIG00011: -2.1781796 -2.1780250 -2.1772423 -2.1772423 -2.1771101 :EIG00016: -2.1771101 -2.1761203 -2.1760830 -0.4963317 -0.3971203 :EIG00021: -0.0042681 0.0928264 0.1388879 0.1388879 0.1747652 :EIG00026: 0.2345457 0.2345457 0.2747038 0.2941868 0.3494039 :EIG00031: 0.3573205 0.3573205 0.3963547 0.4764388 0.5779429 :EIG00036: 0.5779429 0.6145954 0.7296301 0.7630323 0.8250511 :EIG00041: 0.8250511 0.8257699 0.9270671 1.0975064 1.1368253 :EIG00046: 1.1368253 1.1624542 1.2066449 1.2195367 1.2195367 :EIG00051: 1.3338705 1.3739515 1.5009945 1.5082318 1.5082318 :EIG00056: 1.6336794 1.6336794 1.6419344 1.7082927 1.7082927 :EIG00061: 1.7564267 1.7744518 1.8146131 1.9698020 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125064 0.178380 2.00000000 :BAN00025: 25 0.140703 0.207399 2.00000000 :BAN00026: 26 0.181978 0.245635 2.00000000 :BAN00027: 27 0.209213 0.251926 2.00000000 :BAN00028: 28 0.217453 0.298399 2.00000000 :BAN00029: 29 0.223636 0.316580 2.00000000 :BAN00030: 30 0.231998 0.349405 1.95513307 :BAN00031: 31 0.288300 0.366982 1.88917928 :BAN00032: 32 0.288388 0.371013 1.86208214 :BAN00033: 33 0.323808 0.460557 0.18056918 :BAN00034: 34 0.324559 0.484702 0.11303633 :BAN00035: 35 0.404262 0.577943 0.00000000 :BAN00036: 36 0.404286 0.578074 0.00000000 :BAN00037: 37 0.614595 0.792987 0.00000000 :BAN00038: 38 0.626732 0.816508 0.00000000 :BAN00039: 39 0.691306 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155784 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.533326 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.761966 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619229 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527817251 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443821577 Ry :2S 001: 2S -59.370563746 Ry :2PP001: 2P* -51.072530410 Ry :2P 001: 2P -50.155128135 Ry :3S 001: 3S -6.038092648 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.596 0.000 0.000 549.596 :1S 002: 1S -860.283077950 Ry :2S 002: 2S -108.415007759 Ry :2PP002: 2P* -96.771619991 Ry :2P 002: 2P -94.084327757 Ry :3S 002: 3S -13.171738534 Ry :3PP002: 3P* -9.260684999 Ry :3P 002: 3P -8.891628986 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963558 0.000000 14883.123411 14889.086969 :RTO002: 2 39.159550 0.000000 34991.582917 35030.742467 :RTO003: 3 13.991747 0.000000 0.000000 13.991747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503107 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549762 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490891 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192291 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535939 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005414 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000448 :DIS : CHARGE DISTANCE ( 0.0005414 for atom 1 spin 1) 0.0003083 :BIG check (qbig,qrms,qtot) 0.180D-03 0.261D-03 0.308D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.170D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.944D+00 :INFO : Block 4 0.204D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 1.0052 Expected 0.0208 Next 0.0108 All 1.0057 :INFO : Bounds 0.508D-01 0.200D+00 0.926D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.743 RED 1.005 PRED 0.021 NEXT 0.011 :INFO : DMIXM and Projections 0.508D-01 0.108D-01 :DIRP : |BROYD|= 0.470D-04 |PRATT|= 0.919D-04 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.321D-03 ANGLE= 48.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.226 0.000 0.000 -146.226 partial forces :FOR003: 3.ATOM 16.317 0.000 0.000 -16.317 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.226 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.317 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.226000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.317000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE048: 48. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50567 *10**21 V / m**2 V20 TOT/SRF= 0.43792 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25283 0.00000 0.00000 -0.25283 0.00000 0.00000 0.00000 -0.25283 0.00000 0.00000 -0.25283 0.00000 0.00000 0.00000 0.50567 0.00000 0.00000 0.50567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75803 *10**21 V / m**2 V20 TOT/SRF= -4.12058 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37902 0.00000 0.00000 2.37902 0.00000 0.00000 0.00000 2.37902 0.00000 0.00000 2.37902 0.00000 0.00000 0.00000 -4.75803 0.00000 0.00000 -4.75803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.758 0.000 0.000 -695.758 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.310 0.000 0.000 -16.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057045E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544704E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544704E-02 :DEN : DENSITY INTEGRALS = -5974.753518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54082 -0.46612 v5,v5c,v5x -1.36830 -0.60061 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505012 -3.5505012 -3.5425236 -3.5425236 -3.5410374 :EIG00006: -3.5392278 -2.9736855 -2.9733178 -2.1787653 -2.1787129 :EIG00011: -2.1781782 -2.1780236 -2.1772411 -2.1772411 -2.1771089 :EIG00016: -2.1771089 -2.1761192 -2.1760818 -0.4963316 -0.3971199 :EIG00021: -0.0042684 0.0928262 0.1388875 0.1388875 0.1747650 :EIG00026: 0.2345455 0.2345455 0.2747032 0.2941859 0.3494043 :EIG00031: 0.3573201 0.3573201 0.3963549 0.4764389 0.5779432 :EIG00036: 0.5779432 0.6145955 0.7296302 0.7630322 0.8250511 :EIG00041: 0.8250511 0.8257698 0.9270673 1.0975068 1.1368254 :EIG00046: 1.1368254 1.1624544 1.2066452 1.2195370 1.2195370 :EIG00051: 1.3338709 1.3739516 1.5009947 1.5082319 1.5082319 :EIG00056: 1.6336794 1.6336794 1.6419336 1.7082925 1.7082925 :EIG00061: 1.7564267 1.7744513 1.8146133 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125064 0.178380 2.00000000 :BAN00025: 25 0.140703 0.207399 2.00000000 :BAN00026: 26 0.181978 0.245635 2.00000000 :BAN00027: 27 0.209212 0.251925 2.00000000 :BAN00028: 28 0.217453 0.298398 2.00000000 :BAN00029: 29 0.223636 0.316580 2.00000000 :BAN00030: 30 0.231997 0.349405 1.95513416 :BAN00031: 31 0.288299 0.366982 1.88917568 :BAN00032: 32 0.288387 0.371013 1.86208286 :BAN00033: 33 0.323807 0.460557 0.18057083 :BAN00034: 34 0.324559 0.484702 0.11303646 :BAN00035: 35 0.404262 0.577943 0.00000000 :BAN00036: 36 0.404286 0.578074 0.00000000 :BAN00037: 37 0.614596 0.792988 0.00000000 :BAN00038: 38 0.626732 0.816509 0.00000000 :BAN00039: 39 0.691306 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155788 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532893 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.762021 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619228 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527798261 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443821321 Ry :2S 001: 2S -59.370562137 Ry :2PP001: 2P* -51.072528931 Ry :2P 001: 2P -50.155126644 Ry :3S 001: 3S -6.038092619 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.549 0.000 0.000 549.549 :1S 002: 1S -860.283075905 Ry :2S 002: 2S -108.415006041 Ry :2PP002: 2P* -96.771618220 Ry :2P 002: 2P -94.084325993 Ry :3S 002: 3S -13.171737205 Ry :3PP002: 3P* -9.260683676 Ry :3P 002: 3P -8.891627670 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963572 0.000000 14883.123524 14889.087096 :RTO002: 2 39.159528 0.000000 34991.582816 35030.742345 :RTO003: 3 13.991749 0.000000 0.000000 13.991749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503095 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490861 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003346 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000420 :DIS : CHARGE DISTANCE ( 0.0005326 for atom 1 spin 1) 0.0003031 :BIG check (qbig,qrms,qtot) 0.178D-03 0.257D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.392D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.926D+00 :INFO : Block 4 0.214D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9832 Expected 0.0108 Next 0.0108 All 0.9815 :INFO : Bounds 0.517D-01 0.200D+00 0.930D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.620 RED 0.983 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.517D-01 0.108D-01 :DIRP : |BROYD|= 0.310D-05 |PRATT|= 0.892D-04 ANGLE= 28.1 DEGREES :DIRB : |BROYD|= 0.111D-04 |PRATT|= 0.320D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191788 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.209 0.000 0.000 -146.209 partial forces :FOR003: 3.ATOM 16.310 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.209 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.209000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.310000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE049: 49. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50569 *10**21 V / m**2 V20 TOT/SRF= 0.43794 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25285 0.00000 0.00000 -0.25285 0.00000 0.00000 0.00000 -0.25285 0.00000 0.00000 -0.25285 0.00000 0.00000 0.00000 0.50569 0.00000 0.00000 0.50569 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75798 *10**21 V / m**2 V20 TOT/SRF= -4.12053 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37899 0.00000 0.00000 2.37899 0.00000 0.00000 0.00000 2.37899 0.00000 0.00000 2.37899 0.00000 0.00000 0.00000 -4.75798 0.00000 0.00000 -4.75798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.757 0.000 0.000 -695.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.309 0.000 0.000 -16.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544704E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544704E-02 :DEN : DENSITY INTEGRALS = -5974.753535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54082 -0.46612 v5,v5c,v5x -1.36831 -0.60061 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505012 -3.5505012 -3.5425236 -3.5425236 -3.5410374 :EIG00006: -3.5392278 -2.9736854 -2.9733177 -2.1787651 -2.1787127 :EIG00011: -2.1781779 -2.1780234 -2.1772409 -2.1772409 -2.1771087 :EIG00016: -2.1771087 -2.1761190 -2.1760816 -0.4963316 -0.3971198 :EIG00021: -0.0042684 0.0928262 0.1388875 0.1388875 0.1747649 :EIG00026: 0.2345455 0.2345455 0.2747032 0.2941859 0.3494043 :EIG00031: 0.3573201 0.3573201 0.3963549 0.4764389 0.5779433 :EIG00036: 0.5779433 0.6145955 0.7296303 0.7630322 0.8250511 :EIG00041: 0.8250511 0.8257699 0.9270673 1.0975069 1.1368254 :EIG00046: 1.1368254 1.1624544 1.2066453 1.2195371 1.2195371 :EIG00051: 1.3338710 1.3739516 1.5009947 1.5082320 1.5082320 :EIG00056: 1.6336794 1.6336794 1.6419336 1.7082925 1.7082925 :EIG00061: 1.7564267 1.7744513 1.8146134 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125064 0.178380 2.00000000 :BAN00025: 25 0.140703 0.207399 2.00000000 :BAN00026: 26 0.181978 0.245635 2.00000000 :BAN00027: 27 0.209212 0.251925 2.00000000 :BAN00028: 28 0.217453 0.298398 2.00000000 :BAN00029: 29 0.223636 0.316580 2.00000000 :BAN00030: 30 0.231997 0.349405 1.95513416 :BAN00031: 31 0.288299 0.366982 1.88917566 :BAN00032: 32 0.288387 0.371013 1.86208300 :BAN00033: 33 0.323807 0.460557 0.18057074 :BAN00034: 34 0.324559 0.484702 0.11303644 :BAN00035: 35 0.404262 0.577943 0.00000000 :BAN00036: 36 0.404286 0.578074 0.00000000 :BAN00037: 37 0.614596 0.792988 0.00000000 :BAN00038: 38 0.626732 0.816509 0.00000000 :BAN00039: 39 0.691306 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155793 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532887 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.762029 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619228 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130963 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000008 :SUM : SUM OF EIGENVALUES = -94.527789881 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443821298 Ry :2S 001: 2S -59.370561976 Ry :2PP001: 2P* -51.072528784 Ry :2P 001: 2P -50.155126496 Ry :3S 001: 3S -6.038092578 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.548 0.000 0.000 549.548 :1S 002: 1S -860.283075664 Ry :2S 002: 2S -108.415005818 Ry :2PP002: 2P* -96.771617996 Ry :2P 002: 2P -94.084325769 Ry :3S 002: 3S -13.171736970 Ry :3PP002: 3P* -9.260683441 Ry :3P 002: 3P -8.891627435 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963574 0.000000 14883.123528 14889.087102 :RTO002: 2 39.159525 0.000000 34991.582813 35030.742338 :RTO003: 3 13.991748 0.000000 0.000000 13.991748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99691 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191788 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005314 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000421 :DIS : CHARGE DISTANCE ( 0.0005314 for atom 1 spin 1) 0.0003025 :BIG check (qbig,qrms,qtot) 0.177D-03 0.257D-03 0.303D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.392D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.911D+00 :INFO : Block 4 0.225D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9976 Expected 0.0108 Next 0.0108 All 0.9989 :INFO : Bounds 0.518D-01 0.200D+00 0.928D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.509 RED 0.998 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.518D-01 0.108D-01 :DIRP : |BROYD|= 0.984D-06 |PRATT|= 0.863D-04 ANGLE= 156.1 DEGREES :DIRB : |BROYD|= 0.457D-05 |PRATT|= 0.319D-03 ANGLE= 145.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275827 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.209 0.000 0.000 -146.209 partial forces :FOR003: 3.ATOM 16.309 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.209 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.209000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.309000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE050: 50. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50568 *10**21 V / m**2 V20 TOT/SRF= 0.43794 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25284 0.00000 0.00000 -0.25284 0.00000 0.00000 0.00000 -0.25284 0.00000 0.00000 -0.25284 0.00000 0.00000 0.00000 0.50568 0.00000 0.00000 0.50568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75800 *10**21 V / m**2 V20 TOT/SRF= -4.12055 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37900 0.00000 0.00000 2.37900 0.00000 0.00000 0.00000 2.37900 0.00000 0.00000 2.37900 0.00000 0.00000 0.00000 -4.75800 0.00000 0.00000 -4.75800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.758 0.000 0.000 -695.758 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.309 0.000 0.000 -16.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387226E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387226E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057051E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057051E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544703E-02 :DEN : DENSITY INTEGRALS = -5974.753519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54082 -0.46612 v5,v5c,v5x -1.36831 -0.60061 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505013 -3.5505013 -3.5425238 -3.5425238 -3.5410375 :EIG00006: -3.5392280 -2.9736854 -2.9733177 -2.1787652 -2.1787128 :EIG00011: -2.1781781 -2.1780235 -2.1772410 -2.1772410 -2.1771088 :EIG00016: -2.1771088 -2.1761191 -2.1760817 -0.4963316 -0.3971199 :EIG00021: -0.0042684 0.0928261 0.1388874 0.1388874 0.1747648 :EIG00026: 0.2345455 0.2345455 0.2747031 0.2941858 0.3494041 :EIG00031: 0.3573200 0.3573200 0.3963547 0.4764389 0.5779432 :EIG00036: 0.5779432 0.6145955 0.7296302 0.7630322 0.8250511 :EIG00041: 0.8250511 0.8257699 0.9270673 1.0975069 1.1368254 :EIG00046: 1.1368254 1.1624544 1.2066453 1.2195370 1.2195370 :EIG00051: 1.3338710 1.3739516 1.5009947 1.5082320 1.5082320 :EIG00056: 1.6336795 1.6336795 1.6419335 1.7082925 1.7082925 :EIG00061: 1.7564267 1.7744513 1.8146133 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125064 0.178380 2.00000000 :BAN00025: 25 0.140703 0.207399 2.00000000 :BAN00026: 26 0.181978 0.245635 2.00000000 :BAN00027: 27 0.209212 0.251925 2.00000000 :BAN00028: 28 0.217453 0.298398 2.00000000 :BAN00029: 29 0.223636 0.316580 2.00000000 :BAN00030: 30 0.231997 0.349405 1.95513401 :BAN00031: 31 0.288299 0.366981 1.88917604 :BAN00032: 32 0.288387 0.371012 1.86208309 :BAN00033: 33 0.323807 0.460557 0.18057055 :BAN00034: 34 0.324558 0.484702 0.11303631 :BAN00035: 35 0.404262 0.577943 0.00000000 :BAN00036: 36 0.404286 0.578074 0.00000000 :BAN00037: 37 0.614596 0.792988 0.00000000 :BAN00038: 38 0.626732 0.816509 0.00000000 :BAN00039: 39 0.691306 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155790 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2269 0.0302 2.1447 4.3349 0.0000 1.3554 1.2647 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1564 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532888 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6056 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.762026 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619228 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130963 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527799488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443821472 Ry :2S 001: 2S -59.370562193 Ry :2PP001: 2P* -51.072528996 Ry :2P 001: 2P -50.155126709 Ry :3S 001: 3S -6.038092756 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.549 0.000 0.000 549.549 :1S 002: 1S -860.283075828 Ry :2S 002: 2S -108.415005966 Ry :2PP002: 2P* -96.771618146 Ry :2P 002: 2P -94.084325919 Ry :3S 002: 3S -13.171737088 Ry :3PP002: 3P* -9.260683558 Ry :3P 002: 3P -8.891627552 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963574 0.000000 14883.123530 14889.087104 :RTO002: 2 39.159526 0.000000 34991.582813 35030.742339 :RTO003: 3 13.991748 0.000000 0.000000 13.991748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549819 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192280 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005318 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000418 :DIS : CHARGE DISTANCE ( 0.0005318 for atom 1 spin 1) 0.0003025 :BIG check (qbig,qrms,qtot) 0.177D-03 0.257D-03 0.302D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.391D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.942D+00 :INFO : Block 4 0.284D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0009 Expected 0.0108 Next 0.1337 All 0.9998 :INFO : Bounds 0.518D-01 0.200D+00 0.748D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.516 RED 1.001 PRED 0.011 NEXT 0.134 :INFO : DMIXM and Projections 0.518D-01 0.134D+00 :DIRP : |BROYD|= 0.125D-02 |PRATT|= 0.867D-04 ANGLE= 23.7 DEGREES :DIRB : |BROYD|= 0.461D-02 |PRATT|= 0.319D-03 ANGLE= 21.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534629 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488791 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.209 0.000 0.000 -146.209 partial forces :FOR003: 3.ATOM 16.309 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.209 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.209000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.309000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE051: 51. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.51110 *10**21 V / m**2 V20 TOT/SRF= 0.44263 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25555 0.00000 0.00000 -0.25555 0.00000 0.00000 0.00000 -0.25555 0.00000 0.00000 -0.25555 0.00000 0.00000 0.00000 0.51110 0.00000 0.00000 0.51110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73735 *10**21 V / m**2 V20 TOT/SRF= -4.10267 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36868 0.00000 0.00000 2.36868 0.00000 0.00000 0.00000 2.36868 0.00000 0.00000 2.36868 0.00000 0.00000 0.00000 -4.73735 0.00000 0.00000 -4.73735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.090 0.000 0.000 -695.090 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.219 0.000 0.000 -16.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391169E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391169E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061272E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061272E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544942E-02 :DEN : DENSITY INTEGRALS = -5974.760427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54087 -0.46610 v5,v5c,v5x -1.36841 -0.60076 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504960 -3.5504960 -3.5425177 -3.5425177 -3.5410265 :EIG00006: -3.5392169 -2.9736501 -2.9732824 -2.1786644 -2.1786119 :EIG00011: -2.1780776 -2.1779230 -2.1771491 -2.1771491 -2.1770169 :EIG00016: -2.1770169 -2.1760303 -2.1759929 -0.4963148 -0.3970827 :EIG00021: -0.0042702 0.0928025 0.1388875 0.1388875 0.1747313 :EIG00026: 0.2345562 0.2345562 0.2747085 0.2941850 0.3493968 :EIG00031: 0.3573226 0.3573226 0.3963414 0.4764604 0.5779828 :EIG00036: 0.5779828 0.6146108 0.7296347 0.7630465 0.8250508 :EIG00041: 0.8250508 0.8257905 0.9270843 1.0975338 1.1368332 :EIG00046: 1.1368332 1.1624688 1.2066726 1.2195638 1.2195638 :EIG00051: 1.3339026 1.3739693 1.5010009 1.5082491 1.5082491 :EIG00056: 1.6336885 1.6336885 1.6419048 1.7082842 1.7082842 :EIG00061: 1.7564467 1.7744504 1.8146226 1.9698283 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125051 0.178402 2.00000000 :BAN00025: 25 0.140718 0.207407 2.00000000 :BAN00026: 26 0.181983 0.245641 2.00000000 :BAN00027: 27 0.209182 0.251905 2.00000000 :BAN00028: 28 0.217438 0.298395 2.00000000 :BAN00029: 29 0.223609 0.316583 2.00000000 :BAN00030: 30 0.231980 0.349398 1.95510765 :BAN00031: 31 0.288284 0.366982 1.88924676 :BAN00032: 32 0.288372 0.371012 1.86214698 :BAN00033: 33 0.323806 0.460574 0.18047920 :BAN00034: 34 0.324557 0.484716 0.11301942 :BAN00035: 35 0.404265 0.577983 0.00000000 :BAN00036: 36 0.404289 0.578113 0.00000000 :BAN00037: 37 0.614611 0.793009 0.00000000 :BAN00038: 38 0.626758 0.816518 0.00000000 :BAN00039: 39 0.691327 0.863234 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3554 1.2648 1.2154 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1565 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.534565 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849603 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.764482 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130996 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525640359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5542671399 = 26.1670641667 sum_i Sigma_oo(i)*n(i)/2= 81.8281678636 *n/2= 81.8901724514 :EORB -0.637366380754 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443794649 Ry :2S 001: 2S -59.370492396 Ry :2PP001: 2P* -51.072463391 Ry :2P 001: 2P -50.155060748 Ry :3S 001: 3S -6.038078758 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.896 0.000 0.000 548.896 :1S 002: 1S -860.282974394 Ry :2S 002: 2S -108.414911873 Ry :2PP002: 2P* -96.771523309 Ry :2P 002: 2P -94.084231177 Ry :3S 002: 3S -13.171639951 Ry :3PP002: 3P* -9.260586603 Ry :3P 002: 3P -8.891530591 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964345 0.000000 14883.125372 14889.089717 :RTO002: 2 39.157988 0.000000 34991.581546 35030.739534 :RTO003: 3 13.991601 0.000000 0.000000 13.991601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552195 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488895 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191970 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534629 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488791 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000553 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0000553 for atom 1 spin 1) 0.0000299 :BIG check (qbig,qrms,qtot) 0.184D-04 0.248D-04 0.299D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88608 DISTAN 0.415D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.469D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.965D+00 :INFO : Block 4 0.232D+01 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 0.1950 Expected 0.1337 Next 0.9582 All 0.1323 :INFO : Bounds 0.104D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.332 RED 0.195 PRED 0.134 NEXT 0.958 :INFO : DMIXM and Projections 0.104D+00 0.958D+00 :DIRP : |BROYD|= 0.626D-04 |PRATT|= 0.408D-04 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.161D-03 |PRATT|= 0.841D-04 ANGLE= 40.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488861 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191968 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.194 0.000 0.000 -146.194 partial forces :FOR003: 3.ATOM 16.219 0.000 0.000 -16.219 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.194 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.219 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.194000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.219000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE052: 52. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.51102 *10**21 V / m**2 V20 TOT/SRF= 0.44256 -0.00894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25551 0.00000 0.00000 -0.25551 0.00000 0.00000 0.00000 -0.25551 0.00000 0.00000 -0.25551 0.00000 0.00000 0.00000 0.51102 0.00000 0.00000 0.51102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73677 *10**21 V / m**2 V20 TOT/SRF= -4.10216 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36838 0.00000 0.00000 2.36838 0.00000 0.00000 0.00000 2.36838 0.00000 0.00000 2.36838 0.00000 0.00000 0.00000 -4.73677 0.00000 0.00000 -4.73677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.006 0.000 0.000 -695.006 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.233 0.000 0.000 -16.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545072E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545072E-02 :DEN : DENSITY INTEGRALS = -5974.761218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54086 -0.46610 v5,v5c,v5x -1.36841 -0.60076 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504873 -3.5504873 -3.5425090 -3.5425090 -3.5410189 :EIG00006: -3.5392092 -2.9736533 -2.9732856 -2.1786603 -2.1786079 :EIG00011: -2.1780735 -2.1779189 -2.1771451 -2.1771451 -2.1770129 :EIG00016: -2.1770129 -2.1760263 -2.1759889 -0.4963131 -0.3970810 :EIG00021: -0.0042694 0.0928066 0.1388920 0.1388920 0.1747375 :EIG00026: 0.2345595 0.2345595 0.2747131 0.2941908 0.3494045 :EIG00031: 0.3573273 0.3573273 0.3963491 0.4764613 0.5779860 :EIG00036: 0.5779860 0.6146116 0.7296387 0.7630480 0.8250507 :EIG00041: 0.8250507 0.8257913 0.9270851 1.0975324 1.1368332 :EIG00046: 1.1368332 1.1624686 1.2066727 1.2195644 1.2195644 :EIG00051: 1.3339032 1.3739700 1.5010019 1.5082495 1.5082495 :EIG00056: 1.6336883 1.6336883 1.6419071 1.7082853 1.7082853 :EIG00061: 1.7564469 1.7744517 1.8146239 1.9698274 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125054 0.178405 2.00000000 :BAN00025: 25 0.140721 0.207411 2.00000000 :BAN00026: 26 0.181987 0.245645 2.00000000 :BAN00027: 27 0.209188 0.251911 2.00000000 :BAN00028: 28 0.217443 0.298401 2.00000000 :BAN00029: 29 0.223613 0.316588 2.00000000 :BAN00030: 30 0.231982 0.349405 1.95511439 :BAN00031: 31 0.288290 0.366987 1.88923005 :BAN00032: 32 0.288379 0.371017 1.86214252 :BAN00033: 33 0.323813 0.460578 0.18048751 :BAN00034: 34 0.324564 0.484719 0.11302551 :BAN00035: 35 0.404270 0.577986 0.00000000 :BAN00036: 36 0.404295 0.578117 0.00000000 :BAN00037: 37 0.614612 0.793010 0.00000000 :BAN00038: 38 0.626758 0.816521 0.00000000 :BAN00039: 39 0.691329 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156210 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2652 1.2155 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.562574 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771862 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619142 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131097 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526783159 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443777532 Ry :2S 001: 2S -59.370477958 Ry :2PP001: 2P* -51.072448540 Ry :2P 001: 2P -50.155045937 Ry :3S 001: 3S -6.038070046 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.848 0.000 0.000 548.848 :1S 002: 1S -860.282968051 Ry :2S 002: 2S -108.414906251 Ry :2PP002: 2P* -96.771517563 Ry :2P 002: 2P -94.084225448 Ry :3S 002: 3S -13.171635791 Ry :3PP002: 3P* -9.260582456 Ry :3P 002: 3P -8.891526470 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964260 0.000000 14883.124991 14889.089251 :RTO002: 2 39.156379 0.000000 34991.581609 35030.737988 :RTO003: 3 13.991603 0.000000 0.000000 13.991603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487462 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191415 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488861 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191968 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000481 :DIS : CHARGE DISTANCE ( 0.0003626 for atom 1 spin 1) 0.0001769 :BIG check (qbig,qrms,qtot) 0.121D-03 0.157D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88609 DISTAN 0.844D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.223D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.986D+00 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 3.6620 Expected 0.9582 Next 0.2265 All 4.2742 :INFO : Bounds 0.518D-01 0.200D+00 0.441D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.357 RED 3.662 PRED 0.958 NEXT 0.227 :INFO : DMIXM and Projections 0.518D-01 0.227D+00 :DIRP : |BROYD|= 0.303D-04 |PRATT|= 0.418D-04 ANGLE= 85.4 DEGREES :DIRB : |BROYD|= 0.613D-04 |PRATT|= 0.180D-03 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276206 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.158 0.000 0.000 -146.158 partial forces :FOR003: 3.ATOM 16.233 0.000 0.000 -16.233 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.158 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.233 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.158000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.233000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE053: 53. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.51122 *10**21 V / m**2 V20 TOT/SRF= 0.44273 -0.00894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25561 0.00000 0.00000 -0.25561 0.00000 0.00000 0.00000 -0.25561 0.00000 0.00000 -0.25561 0.00000 0.00000 0.00000 0.51122 0.00000 0.00000 0.51122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73689 *10**21 V / m**2 V20 TOT/SRF= -4.10227 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36845 0.00000 0.00000 2.36845 0.00000 0.00000 0.00000 2.36845 0.00000 0.00000 2.36845 0.00000 0.00000 0.00000 -4.73689 0.00000 0.00000 -4.73689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.049 0.000 0.000 -695.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.225 0.000 0.000 -16.225 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391106E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545008E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545008E-02 :DEN : DENSITY INTEGRALS = -5974.760813 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54086 -0.46610 v5,v5c,v5x -1.36841 -0.60076 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504914 -3.5504914 -3.5425131 -3.5425131 -3.5410227 :EIG00006: -3.5392130 -2.9736512 -2.9732835 -2.1786625 -2.1786101 :EIG00011: -2.1780757 -2.1779211 -2.1771473 -2.1771473 -2.1770151 :EIG00016: -2.1770151 -2.1760285 -2.1759912 -0.4963140 -0.3970819 :EIG00021: -0.0042698 0.0928045 0.1388897 0.1388897 0.1747344 :EIG00026: 0.2345578 0.2345578 0.2747108 0.2941879 0.3494009 :EIG00031: 0.3573250 0.3573250 0.3963455 0.4764609 0.5779845 :EIG00036: 0.5779845 0.6146112 0.7296368 0.7630473 0.8250508 :EIG00041: 0.8250508 0.8257909 0.9270848 1.0975333 1.1368333 :EIG00046: 1.1368333 1.1624688 1.2066727 1.2195642 1.2195642 :EIG00051: 1.3339030 1.3739696 1.5010015 1.5082493 1.5082493 :EIG00056: 1.6336885 1.6336885 1.6419058 1.7082848 1.7082848 :EIG00061: 1.7564469 1.7744510 1.8146233 1.9698280 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125052 0.178404 2.00000000 :BAN00025: 25 0.140719 0.207409 2.00000000 :BAN00026: 26 0.181985 0.245643 2.00000000 :BAN00027: 27 0.209185 0.251908 2.00000000 :BAN00028: 28 0.217440 0.298398 2.00000000 :BAN00029: 29 0.223611 0.316585 2.00000000 :BAN00030: 30 0.231981 0.349402 1.95511135 :BAN00031: 31 0.288287 0.366985 1.88923747 :BAN00032: 32 0.288375 0.371014 1.86214488 :BAN00033: 33 0.323810 0.460576 0.18048368 :BAN00034: 34 0.324561 0.484718 0.11302262 :BAN00035: 35 0.404268 0.577985 0.00000000 :BAN00036: 36 0.404292 0.578115 0.00000000 :BAN00037: 37 0.614611 0.793009 0.00000000 :BAN00038: 38 0.626758 0.816520 0.00000000 :BAN00039: 39 0.691328 0.863234 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3554 1.2652 1.2156 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.562590 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849455 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771858 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131096 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526921746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443785897 Ry :2S 001: 2S -59.370484709 Ry :2PP001: 2P* -51.072455525 Ry :2P 001: 2P -50.155052900 Ry :3S 001: 3S -6.038074184 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.871 0.000 0.000 548.871 :1S 002: 1S -860.282972049 Ry :2S 002: 2S -108.414909766 Ry :2PP002: 2P* -96.771521167 Ry :2P 002: 2P -94.084229039 Ry :3S 002: 3S -13.171638114 Ry :3PP002: 3P* -9.260584768 Ry :3P 002: 3P -8.891528760 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964264 0.000000 14883.125193 14889.089457 :RTO002: 2 39.156403 0.000000 34991.581584 35030.737987 :RTO003: 3 13.991592 0.000000 0.000000 13.991592 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554228 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487415 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0003534 for atom 1 spin 1) 0.0001762 :BIG check (qbig,qrms,qtot) 0.118D-03 0.154D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88608 DISTAN 0.845D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.216D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.209D+01 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.9851 Expected 0.2265 Next 0.2046 All 0.9705 :INFO : Bounds 0.534D-01 0.200D+00 0.489D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 3.372 RED 0.985 PRED 0.227 NEXT 0.205 :INFO : DMIXM and Projections 0.534D-01 0.205D+00 :DIRP : |BROYD|= 0.570D-04 |PRATT|= 0.434D-04 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.180D-03 ANGLE= 116.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534500 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276210 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.178 0.000 0.000 -146.178 partial forces :FOR003: 3.ATOM 16.225 0.000 0.000 -16.225 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 -146.178 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.225 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 -146.178000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.225000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE054: 54. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.51070 *10**21 V / m**2 V20 TOT/SRF= 0.44228 -0.00894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25535 0.00000 0.00000 -0.25535 0.00000 0.00000 0.00000 -0.25535 0.00000 0.00000 -0.25535 0.00000 0.00000 0.00000 0.51070 0.00000 0.00000 0.51070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73654 *10**21 V / m**2 V20 TOT/SRF= -4.10197 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36827 0.00000 0.00000 2.36827 0.00000 0.00000 0.00000 2.36827 0.00000 0.00000 2.36827 0.00000 0.00000 0.00000 -4.73654 0.00000 0.00000 -4.73654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.024 0.000 0.000 -695.024 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.235 0.000 0.000 -16.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545113E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545113E-02 :DEN : DENSITY INTEGRALS = -5974.761345 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54086 -0.46610 v5,v5c,v5x -1.36841 -0.60076 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504890 -3.5504890 -3.5425107 -3.5425107 -3.5410198 :EIG00006: -3.5392101 -2.9736528 -2.9732851 -2.1786576 -2.1786052 :EIG00011: -2.1780708 -2.1779162 -2.1771425 -2.1771425 -2.1770103 :EIG00016: -2.1770103 -2.1760237 -2.1759863 -0.4963129 -0.3970803 :EIG00021: -0.0042695 0.0928053 0.1388912 0.1388912 0.1747355 :EIG00026: 0.2345592 0.2345592 0.2747124 0.2941899 0.3494026 :EIG00031: 0.3573264 0.3573264 0.3963472 0.4764617 0.5779863 :EIG00036: 0.5779863 0.6146119 0.7296381 0.7630479 0.8250506 :EIG00041: 0.8250506 0.8257916 0.9270854 1.0975329 1.1368333 :EIG00046: 1.1368333 1.1624686 1.2066733 1.2195648 1.2195648 :EIG00051: 1.3339037 1.3739702 1.5010019 1.5082498 1.5082498 :EIG00056: 1.6336885 1.6336885 1.6419064 1.7082848 1.7082848 :EIG00061: 1.7564472 1.7744517 1.8146236 1.9698279 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125053 0.178405 2.00000000 :BAN00025: 25 0.140720 0.207411 2.00000000 :BAN00026: 26 0.181986 0.245645 2.00000000 :BAN00027: 27 0.209186 0.251909 2.00000000 :BAN00028: 28 0.217442 0.298400 2.00000000 :BAN00029: 29 0.223612 0.316587 2.00000000 :BAN00030: 30 0.231981 0.349403 1.95511118 :BAN00031: 31 0.288289 0.366986 1.88923322 :BAN00032: 32 0.288377 0.371016 1.86214263 :BAN00033: 33 0.323812 0.460578 0.18048141 :BAN00034: 34 0.324563 0.484719 0.11302282 :BAN00035: 35 0.404269 0.577986 0.00000000 :BAN00036: 36 0.404294 0.578117 0.00000000 :BAN00037: 37 0.614612 0.793010 0.00000000 :BAN00038: 38 0.626759 0.816521 0.00000000 :BAN00039: 39 0.691329 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2652 1.2156 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.562761 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849452 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771875 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131097 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526764666 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443777153 Ry :2S 001: 2S -59.370478204 Ry :2PP001: 2P* -51.072448693 Ry :2P 001: 2P -50.155046099 Ry :3S 001: 3S -6.038071418 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.857 0.000 0.000 548.857 :1S 002: 1S -860.282964303 Ry :2S 002: 2S -108.414902863 Ry :2PP002: 2P* -96.771514117 Ry :2P 002: 2P -94.084222009 Ry :3S 002: 3S -13.171633060 Ry :3PP002: 3P* -9.260579734 Ry :3P 002: 3P -8.891523762 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964277 0.000000 14883.124883 14889.089159 :RTO002: 2 39.156341 0.000000 34991.581627 35030.737969 :RTO003: 3 13.991602 0.000000 0.000000 13.991602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554158 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487390 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191396 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534500 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003689 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000496 :DIS : CHARGE DISTANCE ( 0.0003689 for atom 1 spin 1) 0.0001828 :BIG check (qbig,qrms,qtot) 0.123D-03 0.161D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88610 DISTAN 0.867D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.226D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.201D+01 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 1.0344 Expected 0.2046 Next 0.1254 All 1.0422 :INFO : Bounds 0.512D-01 0.200D+00 0.798D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.390 RED 1.034 PRED 0.205 NEXT 0.125 :INFO : DMIXM and Projections 0.512D-01 0.125D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.429D-04 ANGLE= 101.2 DEGREES :DIRB : |BROYD|= 0.509D-03 |PRATT|= 0.180D-03 ANGLE= 115.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276208 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.167 0.000 0.000 -146.167 partial forces :FOR003: 3.ATOM 16.235 0.000 0.000 -16.235 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.167 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.235 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.167000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.235000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE055: 55. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.50755 *10**21 V / m**2 V20 TOT/SRF= 0.43955 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25377 0.00000 0.00000 -0.25377 0.00000 0.00000 0.00000 -0.25377 0.00000 0.00000 -0.25377 0.00000 0.00000 0.00000 0.50755 0.00000 0.00000 0.50755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73566 *10**21 V / m**2 V20 TOT/SRF= -4.10120 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36783 0.00000 0.00000 2.36783 0.00000 0.00000 0.00000 2.36783 0.00000 0.00000 2.36783 0.00000 0.00000 0.00000 -4.73566 0.00000 0.00000 -4.73566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11038 *10**21 V / m**2 V20 TOT/SRF= -0.09559 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11038 0.00000 0.00000 -0.11038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.069 0.000 0.000 -695.069 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.276 0.000 0.000 -16.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061028E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061028E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545555E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545555E-02 :DEN : DENSITY INTEGRALS = -5974.762982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54086 -0.46610 v5,v5c,v5x -1.36842 -0.60077 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504896 -3.5504896 -3.5425113 -3.5425113 -3.5410160 :EIG00006: -3.5392063 -2.9736569 -2.9732892 -2.1786389 -2.1785865 :EIG00011: -2.1780521 -2.1778975 -2.1771237 -2.1771237 -2.1769915 :EIG00016: -2.1769915 -2.1760046 -2.1759672 -0.4963100 -0.3970754 :EIG00021: -0.0042695 0.0928028 0.1388918 0.1388918 0.1747312 :EIG00026: 0.2345609 0.2345609 0.2747140 0.2941915 0.3493999 :EIG00031: 0.3573267 0.3573267 0.3963443 0.4764645 0.5779905 :EIG00036: 0.5779905 0.6146136 0.7296390 0.7630488 0.8250495 :EIG00041: 0.8250495 0.8257938 0.9270872 1.0975331 1.1368329 :EIG00046: 1.1368329 1.1624675 1.2066755 1.2195666 1.2195666 :EIG00051: 1.3339057 1.3739717 1.5010024 1.5082514 1.5082514 :EIG00056: 1.6336886 1.6336886 1.6419064 1.7082827 1.7082827 :EIG00061: 1.7564485 1.7744533 1.8146225 1.9698285 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125052 0.178407 2.00000000 :BAN00025: 25 0.140722 0.207412 2.00000000 :BAN00026: 26 0.181987 0.245646 2.00000000 :BAN00027: 27 0.209183 0.251907 2.00000000 :BAN00028: 28 0.217441 0.298401 2.00000000 :BAN00029: 29 0.223610 0.316589 2.00000000 :BAN00030: 30 0.231980 0.349401 1.95510530 :BAN00031: 31 0.288288 0.366986 1.88925414 :BAN00032: 32 0.288375 0.371016 1.86215125 :BAN00033: 33 0.323812 0.460579 0.18046870 :BAN00034: 34 0.324563 0.484721 0.11302061 :BAN00035: 35 0.404270 0.577990 0.00000000 :BAN00036: 36 0.404294 0.578121 0.00000000 :BAN00037: 37 0.614614 0.793011 0.00000000 :BAN00038: 38 0.626760 0.816522 0.00000000 :BAN00039: 39 0.691330 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3554 1.2652 1.2156 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.564007 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1773 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771827 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131098 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526379468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443751087 Ry :2S 001: 2S -59.370463410 Ry :2PP001: 2P* -51.072432336 Ry :2P 001: 2P -50.155029890 Ry :3S 001: 3S -6.038069969 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.891 0.000 0.000 548.891 :1S 002: 1S -860.282933393 Ry :2S 002: 2S -108.414875362 Ry :2PP002: 2P* -96.771486016 Ry :2P 002: 2P -94.084193991 Ry :3S 002: 3S -13.171613400 Ry :3PP002: 3P* -9.260560155 Ry :3P 002: 3P -8.891504333 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964347 0.000000 14883.123436 14889.087783 :RTO002: 2 39.156102 0.000000 34991.581898 35030.737999 :RTO003: 3 13.991626 0.000000 0.000000 13.991626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503129 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487137 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191397 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004172 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000446 :DIS : CHARGE DISTANCE ( 0.0004172 for atom 1 spin 1) 0.0002128 :BIG check (qbig,qrms,qtot) 0.139D-03 0.186D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88614 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.254D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.196D+01 :INFO : Dynamic rescale 0.340D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.1465 Expected 0.1254 Next 0.1091 All 1.1271 :INFO : Bounds 0.454D-01 0.200D+00 0.916D+00 0.454D-01 :DIRM : MEMORY 8/8 RESCALE 3.401 RED 1.146 PRED 0.125 NEXT 0.109 :INFO : DMIXM and Projections 0.454D-01 0.109D+00 :DIRP : |BROYD|= 0.912D-05 |PRATT|= 0.446D-04 ANGLE= 126.8 DEGREES :DIRB : |BROYD|= 0.293D-04 |PRATT|= 0.180D-03 ANGLE= 138.3 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534317 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191925 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.178 0.000 0.000 -146.178 partial forces :FOR003: 3.ATOM 16.276 0.000 0.000 -16.276 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 -146.178 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.276 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 -146.178000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.276000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE056: 56. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.50737 *10**21 V / m**2 V20 TOT/SRF= 0.43940 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25369 0.00000 0.00000 -0.25369 0.00000 0.00000 0.00000 -0.25369 0.00000 0.00000 -0.25369 0.00000 0.00000 0.00000 0.50737 0.00000 0.00000 0.50737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73556 *10**21 V / m**2 V20 TOT/SRF= -4.10112 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36778 0.00000 0.00000 2.36778 0.00000 0.00000 0.00000 2.36778 0.00000 0.00000 2.36778 0.00000 0.00000 0.00000 -4.73556 0.00000 0.00000 -4.73556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11038 *10**21 V / m**2 V20 TOT/SRF= -0.09559 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11038 0.00000 0.00000 -0.11038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.072 0.000 0.000 -695.072 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.275 0.000 0.000 -16.275 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061018E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061018E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545555E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545555E-02 :DEN : DENSITY INTEGRALS = -5974.763025 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54086 -0.46610 v5,v5c,v5x -1.36842 -0.60077 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504900 -3.5504900 -3.5425116 -3.5425116 -3.5410158 :EIG00006: -3.5392061 -2.9736566 -2.9732889 -2.1786385 -2.1785861 :EIG00011: -2.1780518 -2.1778972 -2.1771233 -2.1771233 -2.1769911 :EIG00016: -2.1769911 -2.1760042 -2.1759669 -0.4963103 -0.3970754 :EIG00021: -0.0042696 0.0928022 0.1388915 0.1388915 0.1747304 :EIG00026: 0.2345607 0.2345607 0.2747141 0.2941914 0.3493993 :EIG00031: 0.3573265 0.3573265 0.3963438 0.4764646 0.5779906 :EIG00036: 0.5779906 0.6146135 0.7296387 0.7630489 0.8250494 :EIG00041: 0.8250494 0.8257938 0.9270874 1.0975335 1.1368328 :EIG00046: 1.1368328 1.1624676 1.2066756 1.2195667 1.2195667 :EIG00051: 1.3339058 1.3739716 1.5010023 1.5082515 1.5082515 :EIG00056: 1.6336887 1.6336887 1.6419058 1.7082824 1.7082824 :EIG00061: 1.7564486 1.7744531 1.8146225 1.9698289 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125052 0.178407 2.00000000 :BAN00025: 25 0.140722 0.207412 2.00000000 :BAN00026: 26 0.181987 0.245646 2.00000000 :BAN00027: 27 0.209182 0.251906 2.00000000 :BAN00028: 28 0.217441 0.298401 2.00000000 :BAN00029: 29 0.223610 0.316588 2.00000000 :BAN00030: 30 0.231980 0.349400 1.95510453 :BAN00031: 31 0.288288 0.366986 1.88925643 :BAN00032: 32 0.288375 0.371016 1.86215216 :BAN00033: 33 0.323812 0.460579 0.18046665 :BAN00034: 34 0.324563 0.484720 0.11302022 :BAN00035: 35 0.404269 0.577991 0.00000000 :BAN00036: 36 0.404294 0.578121 0.00000000 :BAN00037: 37 0.614613 0.793011 0.00000000 :BAN00038: 38 0.626760 0.816522 0.00000000 :BAN00039: 39 0.691330 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3554 1.2652 1.2156 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.564158 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849426 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1773 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771835 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619139 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131098 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526381830 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443749367 Ry :2S 001: 2S -59.370461999 Ry :2PP001: 2P* -51.072430861 Ry :2P 001: 2P -50.155028420 Ry :3S 001: 3S -6.038070035 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.891 0.000 0.000 548.891 :1S 002: 1S -860.282932848 Ry :2S 002: 2S -108.414874913 Ry :2PP002: 2P* -96.771485552 Ry :2P 002: 2P -94.084193529 Ry :3S 002: 3S -13.171613055 Ry :3PP002: 3P* -9.260559810 Ry :3P 002: 3P -8.891503989 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964356 0.000000 14883.123378 14889.087734 :RTO002: 2 39.156099 0.000000 34991.581903 35030.738003 :RTO003: 3 13.991625 0.000000 0.000000 13.991625 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503114 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487124 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191388 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534317 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191925 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000459 :DIS : CHARGE DISTANCE ( 0.0004232 for atom 1 spin 1) 0.0002159 :BIG check (qbig,qrms,qtot) 0.141D-03 0.188D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88614 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.257D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.192D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 1.0111 Expected 0.1091 Next 0.1080 All 1.0119 :INFO : Bounds 0.449D-01 0.200D+00 0.926D+00 0.449D-01 :DIRM : MEMORY 8/8 RESCALE 3.412 RED 1.011 PRED 0.109 NEXT 0.108 :INFO : DMIXM and Projections 0.449D-01 0.108D+00 :DIRP : |BROYD|= 0.206D-05 |PRATT|= 0.447D-04 ANGLE= 110.3 DEGREES :DIRB : |BROYD|= 0.946D-05 |PRATT|= 0.180D-03 ANGLE= 117.0 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551703 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191927 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.181 0.000 0.000 -146.181 partial forces :FOR003: 3.ATOM 16.275 0.000 0.000 -16.275 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 -146.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.275 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 -146.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.275000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE057: 57. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.50736 *10**21 V / m**2 V20 TOT/SRF= 0.43939 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25368 0.00000 0.00000 -0.25368 0.00000 0.00000 0.00000 -0.25368 0.00000 0.00000 -0.25368 0.00000 0.00000 0.00000 0.50736 0.00000 0.00000 0.50736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73554 *10**21 V / m**2 V20 TOT/SRF= -4.10110 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36777 0.00000 0.00000 2.36777 0.00000 0.00000 0.00000 2.36777 0.00000 0.00000 2.36777 0.00000 0.00000 0.00000 -4.73554 0.00000 0.00000 -4.73554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11038 *10**21 V / m**2 V20 TOT/SRF= -0.09559 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11038 0.00000 0.00000 -0.11038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.070 0.000 0.000 -695.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.274 0.000 0.000 -16.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061016E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545551E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545551E-02 :DEN : DENSITY INTEGRALS = -5974.763034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54086 -0.46610 v5,v5c,v5x -1.36842 -0.60077 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504901 -3.5504901 -3.5425117 -3.5425117 -3.5410158 :EIG00006: -3.5392061 -2.9736566 -2.9732889 -2.1786385 -2.1785860 :EIG00011: -2.1780517 -2.1778971 -2.1771233 -2.1771233 -2.1769911 :EIG00016: -2.1769911 -2.1760042 -2.1759668 -0.4963104 -0.3970754 :EIG00021: -0.0042697 0.0928020 0.1388914 0.1388914 0.1747302 :EIG00026: 0.2345606 0.2345606 0.2747140 0.2941914 0.3493992 :EIG00031: 0.3573264 0.3573264 0.3963436 0.4764646 0.5779906 :EIG00036: 0.5779906 0.6146134 0.7296386 0.7630489 0.8250494 :EIG00041: 0.8250494 0.8257938 0.9270874 1.0975336 1.1368328 :EIG00046: 1.1368328 1.1624676 1.2066756 1.2195667 1.2195667 :EIG00051: 1.3339058 1.3739715 1.5010022 1.5082516 1.5082516 :EIG00056: 1.6336887 1.6336887 1.6419057 1.7082824 1.7082824 :EIG00061: 1.7564487 1.7744530 1.8146225 1.9698289 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125051 0.178407 2.00000000 :BAN00025: 25 0.140722 0.207412 2.00000000 :BAN00026: 26 0.181986 0.245646 2.00000000 :BAN00027: 27 0.209182 0.251906 2.00000000 :BAN00028: 28 0.217440 0.298400 2.00000000 :BAN00029: 29 0.223610 0.316588 2.00000000 :BAN00030: 30 0.231980 0.349400 1.95510439 :BAN00031: 31 0.288287 0.366986 1.88925685 :BAN00032: 32 0.288375 0.371016 1.86215237 :BAN00033: 33 0.323812 0.460579 0.18046625 :BAN00034: 34 0.324563 0.484720 0.11302014 :BAN00035: 35 0.404269 0.577991 0.00000000 :BAN00036: 36 0.404294 0.578121 0.00000000 :BAN00037: 37 0.614613 0.793011 0.00000000 :BAN00038: 38 0.626760 0.816522 0.00000000 :BAN00039: 39 0.691330 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3554 1.2652 1.2156 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.564183 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1773 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771839 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619139 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131098 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526384004 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443748941 Ry :2S 001: 2S -59.370461623 Ry :2PP001: 2P* -51.072430472 Ry :2P 001: 2P -50.155028032 Ry :3S 001: 3S -6.038070070 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.889 0.000 0.000 548.889 :1S 002: 1S -860.282932701 Ry :2S 002: 2S -108.414874802 Ry :2PP002: 2P* -96.771485435 Ry :2P 002: 2P -94.084193412 Ry :3S 002: 3S -13.171613002 Ry :3PP002: 3P* -9.260559757 Ry :3P 002: 3P -8.891503938 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964359 0.000000 14883.123367 14889.087726 :RTO002: 2 39.156099 0.000000 34991.581899 35030.737998 :RTO003: 3 13.991626 0.000000 0.000000 13.991626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487121 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191385 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551703 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191927 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001792 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0004247 for atom 1 spin 1) 0.0002167 :BIG check (qbig,qrms,qtot) 0.142D-03 0.189D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88614 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.258D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.188D+01 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 1.0023 Expected 0.1080 Next 0.0931 All 1.0026 :INFO : Bounds 0.448D-01 0.200D+00 0.107D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 3.424 RED 1.002 PRED 0.108 NEXT 0.093 :INFO : DMIXM and Projections 0.448D-01 0.931D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.448D-04 ANGLE= 136.2 DEGREES :DIRB : |BROYD|= 0.382D-03 |PRATT|= 0.180D-03 ANGLE= 148.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534270 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551577 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191946 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.181 0.000 0.000 -146.181 partial forces :FOR003: 3.ATOM 16.274 0.000 0.000 -16.274 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.274 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.274000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE058: 58. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34404E+00 :EFG001: EFG = 0.50390 *10**21 V / m**2 V20 TOT/SRF= 0.43639 -0.00900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25195 0.00000 0.00000 -0.25195 0.00000 0.00000 0.00000 -0.25195 0.00000 0.00000 -0.25195 0.00000 0.00000 0.00000 0.50390 0.00000 0.00000 0.50390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73440 *10**21 V / m**2 V20 TOT/SRF= -4.10011 0.00378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36720 0.00000 0.00000 2.36720 0.00000 0.00000 0.00000 2.36720 0.00000 0.00000 2.36720 0.00000 0.00000 0.00000 -4.73440 0.00000 0.00000 -4.73440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51438E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.297 0.000 0.000 -695.297 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.271 0.000 0.000 -16.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545624E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545624E-02 :DEN : DENSITY INTEGRALS = -5974.763283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07478 0.54088 -0.46610 v5,v5c,v5x -1.36844 -0.60080 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504944 -3.5504944 -3.5425159 -3.5425159 -3.5410103 :EIG00006: -3.5392005 -2.9736477 -2.9732800 -2.1786361 -2.1785837 :EIG00011: -2.1780494 -2.1778948 -2.1771215 -2.1771215 -2.1769893 :EIG00016: -2.1769893 -2.1760024 -2.1759650 -0.4963131 -0.3970754 :EIG00021: -0.0042708 0.0927935 0.1388887 0.1388887 0.1747198 :EIG00026: 0.2345587 0.2345587 0.2747165 0.2941924 0.3493913 :EIG00031: 0.3573252 0.3573252 0.3963362 0.4764663 0.5779939 :EIG00036: 0.5779939 0.6146127 0.7296345 0.7630510 0.8250487 :EIG00041: 0.8250487 0.8257957 0.9270893 1.0975398 1.1368328 :EIG00046: 1.1368328 1.1624699 1.2066784 1.2195684 1.2195684 :EIG00051: 1.3339085 1.3739706 1.5010008 1.5082534 1.5082534 :EIG00056: 1.6336902 1.6336902 1.6418988 1.7082797 1.7082797 :EIG00061: 1.7564521 1.7744520 1.8146224 1.9698341 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125045 0.178406 2.00000000 :BAN00025: 25 0.140721 0.207412 2.00000000 :BAN00026: 26 0.181983 0.245643 2.00000000 :BAN00027: 27 0.209173 0.251899 2.00000000 :BAN00028: 28 0.217437 0.298400 2.00000000 :BAN00029: 29 0.223605 0.316589 2.00000000 :BAN00030: 30 0.231975 0.349392 1.95509129 :BAN00031: 31 0.288284 0.366984 1.88929666 :BAN00032: 32 0.288370 0.371013 1.86216486 :BAN00033: 33 0.323810 0.460580 0.18043278 :BAN00034: 34 0.324562 0.484720 0.11301441 :BAN00035: 35 0.404269 0.577994 0.00000000 :BAN00036: 36 0.404294 0.578124 0.00000000 :BAN00037: 37 0.614613 0.793012 0.00000000 :BAN00038: 38 0.626763 0.816520 0.00000000 :BAN00039: 39 0.691333 0.863232 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156286 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3554 1.2653 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.567103 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849410 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1773 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771990 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131100 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526402134 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443734760 Ry :2S 001: 2S -59.370448695 Ry :2PP001: 2P* -51.072417167 Ry :2P 001: 2P -50.155014767 Ry :3S 001: 3S -6.038070088 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.004 0.000 0.000 549.004 :1S 002: 1S -860.282935067 Ry :2S 002: 2S -108.414876516 Ry :2PP002: 2P* -96.771487333 Ry :2P 002: 2P -94.084195287 Ry :3S 002: 3S -13.171611089 Ry :3PP002: 3P* -9.260557811 Ry :3P 002: 3P -8.891501921 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964473 0.000000 14883.122871 14889.087344 :RTO002: 2 39.156073 0.000000 34991.582285 35030.738358 :RTO003: 3 13.991584 0.000000 0.000000 13.991584 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534270 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551577 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191946 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002078 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000576 :DIS : CHARGE DISTANCE ( 0.0004989 for atom 1 spin 1) 0.0002548 :BIG check (qbig,qrms,qtot) 0.166D-03 0.222D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88616 DISTAN 0.118D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.300D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.184D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 1.1606 Expected 0.0931 Next 0.0795 All 1.1648 :INFO : Bounds 0.384D-01 0.200D+00 0.126D+01 0.384D-01 :DIRM : MEMORY 8/8 RESCALE 3.437 RED 1.161 PRED 0.093 NEXT 0.080 :INFO : DMIXM and Projections 0.384D-01 0.795D-01 :DIRP : |BROYD|= 0.146D-04 |PRATT|= 0.446D-04 ANGLE= 158.7 DEGREES :DIRB : |BROYD|= 0.518D-04 |PRATT|= 0.180D-03 ANGLE= 159.8 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276220 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.293 0.000 0.000 -146.293 partial forces :FOR003: 3.ATOM 16.271 0.000 0.000 -16.271 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.293 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.271 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.293000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.271000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE059: 59. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34404E+00 :EFG001: EFG = 0.50337 *10**21 V / m**2 V20 TOT/SRF= 0.43593 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25169 0.00000 0.00000 -0.25169 0.00000 0.00000 0.00000 -0.25169 0.00000 0.00000 -0.25169 0.00000 0.00000 0.00000 0.50337 0.00000 0.00000 0.50337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.73426 *10**21 V / m**2 V20 TOT/SRF= -4.09999 0.00378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36713 0.00000 0.00000 2.36713 0.00000 0.00000 0.00000 2.36713 0.00000 0.00000 2.36713 0.00000 0.00000 0.00000 -4.73426 0.00000 0.00000 -4.73426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51438E+00 :EFG003: EFG = -0.11034 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.315 0.000 0.000 -695.315 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.269 0.000 0.000 -16.269 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388856E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388856E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060975E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545618E-02 :DEN : DENSITY INTEGRALS = -5974.763357 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07478 0.54088 -0.46610 v5,v5c,v5x -1.36845 -0.60080 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504949 -3.5504949 -3.5425164 -3.5425164 -3.5410091 :EIG00006: -3.5391993 -2.9736466 -2.9732790 -2.1786354 -2.1785829 :EIG00011: -2.1780486 -2.1778940 -2.1771208 -2.1771208 -2.1769886 :EIG00016: -2.1769886 -2.1760018 -2.1759644 -0.4963134 -0.3970753 :EIG00021: -0.0042709 0.0927923 0.1388885 0.1388885 0.1747185 :EIG00026: 0.2345586 0.2345586 0.2747171 0.2941929 0.3493903 :EIG00031: 0.3573252 0.3573252 0.3963352 0.4764666 0.5779946 :EIG00036: 0.5779946 0.6146127 0.7296340 0.7630514 0.8250487 :EIG00041: 0.8250487 0.8257960 0.9270896 1.0975406 1.1368328 :EIG00046: 1.1368328 1.1624703 1.2066789 1.2195687 1.2195687 :EIG00051: 1.3339089 1.3739705 1.5010006 1.5082537 1.5082537 :EIG00056: 1.6336904 1.6336904 1.6418978 1.7082794 1.7082794 :EIG00061: 1.7564526 1.7744518 1.8146225 1.9698348 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125044 0.178406 2.00000000 :BAN00025: 25 0.140721 0.207412 2.00000000 :BAN00026: 26 0.181983 0.245643 2.00000000 :BAN00027: 27 0.209171 0.251898 2.00000000 :BAN00028: 28 0.217437 0.298401 2.00000000 :BAN00029: 29 0.223605 0.316590 2.00000000 :BAN00030: 30 0.231974 0.349391 1.95508934 :BAN00031: 31 0.288283 0.366984 1.88930281 :BAN00032: 32 0.288369 0.371013 1.86216656 :BAN00033: 33 0.323810 0.460580 0.18042760 :BAN00034: 34 0.324562 0.484720 0.11301369 :BAN00035: 35 0.404269 0.577995 0.00000000 :BAN00036: 36 0.404294 0.578125 0.00000000 :BAN00037: 37 0.614613 0.793013 0.00000000 :BAN00038: 38 0.626764 0.816520 0.00000000 :BAN00039: 39 0.691333 0.863232 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3554 1.2653 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.567614 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849408 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5281 9.9617 -2.1773 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.772026 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131100 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526390088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443733252 Ry :2S 001: 2S -59.370446788 Ry :2PP001: 2P* -51.072415279 Ry :2P 001: 2P -50.155012878 Ry :3S 001: 3S -6.038069852 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.011 0.000 0.000 549.011 :1S 002: 1S -860.282934430 Ry :2S 002: 2S -108.414875919 Ry :2PP002: 2P* -96.771486737 Ry :2P 002: 2P -94.084194691 Ry :3S 002: 3S -13.171610340 Ry :3PP002: 3P* -9.260557064 Ry :3P 002: 3P -8.891501171 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964489 0.000000 14883.122858 14889.087347 :RTO002: 2 39.156068 0.000000 34991.582302 35030.738370 :RTO003: 3 13.991580 0.000000 0.000000 13.991580 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554823 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191261 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000589 :DIS : CHARGE DISTANCE ( 0.0005099 for atom 1 spin 1) 0.0002600 :BIG check (qbig,qrms,qtot) 0.170D-03 0.227D-03 0.260D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88616 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.307D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 1.0208 Expected 0.0795 Next 0.0412 All 1.0221 :INFO : Bounds 0.376D-01 0.200D+00 0.243D+01 0.376D-01 :DIRM : MEMORY 8/8 RESCALE 3.451 RED 1.021 PRED 0.080 NEXT 0.041 :INFO : DMIXM and Projections 0.376D-01 0.412D-01 :DIRP : |BROYD|= 0.307D-03 |PRATT|= 0.447D-04 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.102D-02 |PRATT|= 0.180D-03 ANGLE= 19.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534388 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551904 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191942 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276221 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.304 0.000 0.000 -146.304 partial forces :FOR003: 3.ATOM 16.269 0.000 0.000 -16.269 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.304 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.269 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.304000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.269000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE060: 60. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34409E+00 :EFG001: EFG = 0.51339 *10**21 V / m**2 V20 TOT/SRF= 0.44461 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25669 0.00000 0.00000 -0.25669 0.00000 0.00000 0.00000 -0.25669 0.00000 0.00000 -0.25669 0.00000 0.00000 0.00000 0.51339 0.00000 0.00000 0.51339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14711E+00 :EFG002: EFG = -4.73704 *10**21 V / m**2 V20 TOT/SRF= -4.10239 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36852 0.00000 0.00000 2.36852 0.00000 0.00000 0.00000 2.36852 0.00000 0.00000 2.36852 0.00000 0.00000 0.00000 -4.73704 0.00000 0.00000 -4.73704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.066 0.000 0.000 -695.066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.302 0.000 0.000 -16.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061109E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545680E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545680E-02 :DEN : DENSITY INTEGRALS = -5974.761273 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54084 -0.60073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54084 -0.46610 v5,v5c,v5x -1.36839 -0.60073 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504838 -3.5504838 -3.5425055 -3.5425055 -3.5410304 :EIG00006: -3.5392207 -2.9736632 -2.9732955 -2.1786624 -2.1786099 :EIG00011: -2.1780755 -2.1779209 -2.1771457 -2.1771457 -2.1770136 :EIG00016: -2.1770136 -2.1760262 -2.1759888 -0.4963110 -0.3970812 :EIG00021: -0.0042696 0.0928143 0.1388915 0.1388915 0.1747458 :EIG00026: 0.2345593 0.2345593 0.2747067 0.2941853 0.3494113 :EIG00031: 0.3573253 0.3573253 0.3963546 0.4764602 0.5779812 :EIG00036: 0.5779812 0.6146119 0.7296438 0.7630427 0.8250496 :EIG00041: 0.8250496 0.8257879 0.9270831 1.0975252 1.1368319 :EIG00046: 1.1368319 1.1624624 1.2066693 1.2195616 1.2195616 :EIG00051: 1.3338990 1.3739694 1.5010033 1.5082468 1.5082468 :EIG00056: 1.6336864 1.6336864 1.6419160 1.7082854 1.7082854 :EIG00061: 1.7564418 1.7744540 1.8146211 1.9698210 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125059 0.178404 2.00000000 :BAN00025: 25 0.140719 0.207409 2.00000000 :BAN00026: 26 0.181988 0.245645 2.00000000 :BAN00027: 27 0.209195 0.251915 2.00000000 :BAN00028: 28 0.217443 0.298397 2.00000000 :BAN00029: 29 0.223619 0.316583 2.00000000 :BAN00030: 30 0.231986 0.349412 1.95512900 :BAN00031: 31 0.288291 0.366986 1.88918043 :BAN00032: 32 0.288380 0.371016 1.86213249 :BAN00033: 33 0.323810 0.460576 0.18052837 :BAN00034: 34 0.324561 0.484719 0.11302972 :BAN00035: 35 0.404267 0.577981 0.00000000 :BAN00036: 36 0.404292 0.578112 0.00000000 :BAN00037: 37 0.614612 0.793007 0.00000000 :BAN00038: 38 0.626753 0.816523 0.00000000 :BAN00039: 39 0.691325 0.863238 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156196 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2651 1.2155 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1568 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.557860 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6054 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.771308 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131090 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526836279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443755538 Ry :2S 001: 2S -59.370478083 Ry :2PP001: 2P* -51.072445991 Ry :2P 001: 2P -50.155043631 Ry :3S 001: 3S -6.038072350 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.921 0.000 0.000 548.921 :1S 002: 1S -860.282966659 Ry :2S 002: 2S -108.414905241 Ry :2PP002: 2P* -96.771516436 Ry :2P 002: 2P -94.084224339 Ry :3S 002: 3S -13.171636999 Ry :3PP002: 3P* -9.260583617 Ry :3P 002: 3P -8.891527649 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964169 0.000000 14883.122970 14889.087139 :RTO002: 2 39.156326 0.000000 34991.582231 35030.738557 :RTO003: 3 13.991649 0.000000 0.000000 13.991649 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487516 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534388 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551904 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000379 :DIS : CHARGE DISTANCE ( 0.0003048 for atom 1 spin 1) 0.0001567 :BIG check (qbig,qrms,qtot) 0.102D-03 0.136D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88611 DISTAN 0.720D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.181D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.617D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.5938 Expected 0.0412 Next 0.0963 All 0.5915 :INFO : Bounds 0.636D-01 0.200D+00 0.104D+01 0.636D-01 :DIRM : MEMORY 8/8 RESCALE 3.679 RED 0.594 PRED 0.041 NEXT 0.096 :INFO : DMIXM and Projections 0.636D-01 0.963D-01 :DIRP : |BROYD|= 0.477D-03 |PRATT|= 0.480D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.149D-02 |PRATT|= 0.181D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488360 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276203 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.145 0.000 0.000 -146.145 partial forces :FOR003: 3.ATOM 16.302 0.000 0.000 -16.302 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.145 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.302 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.145000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.302000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE061: 61. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.52690 *10**21 V / m**2 V20 TOT/SRF= 0.45631 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26345 0.00000 0.00000 -0.26345 0.00000 0.00000 0.00000 -0.26345 0.00000 0.00000 -0.26345 0.00000 0.00000 0.00000 0.52690 0.00000 0.00000 0.52690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74153 *10**21 V / m**2 V20 TOT/SRF= -4.10629 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37077 0.00000 0.00000 2.37077 0.00000 0.00000 0.00000 2.37077 0.00000 0.00000 2.37077 0.00000 0.00000 0.00000 -4.74153 0.00000 0.00000 -4.74153 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.674 0.000 0.000 -694.674 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.344 0.000 0.000 -16.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390904E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390904E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545694E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545694E-02 :DEN : DENSITY INTEGRALS = -5974.758423 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46609 v5,v5c,v5x -1.36830 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504684 -3.5504684 -3.5424906 -3.5424906 -3.5410585 :EIG00006: -3.5392490 -2.9736883 -2.9733206 -2.1786993 -2.1786469 :EIG00011: -2.1781122 -2.1779576 -2.1771798 -2.1771798 -2.1770476 :EIG00016: -2.1770476 -2.1760594 -2.1760221 -0.4963073 -0.3970894 :EIG00021: -0.0042676 0.0928455 0.1388967 0.1388967 0.1747847 :EIG00026: 0.2345608 0.2345608 0.2746931 0.2941761 0.3494406 :EIG00031: 0.3573261 0.3573261 0.3963819 0.4764510 0.5779624 :EIG00036: 0.5779624 0.6146109 0.7296573 0.7630308 0.8250510 :EIG00041: 0.8250510 0.8257768 0.9270738 1.0975028 1.1368307 :EIG00046: 1.1368307 1.1624515 1.2066556 1.2195514 1.2195514 :EIG00051: 1.3338849 1.3739679 1.5010070 1.5082370 1.5082370 :EIG00056: 1.6336805 1.6336805 1.6419420 1.7082942 1.7082942 :EIG00061: 1.7564266 1.7744572 1.8146192 1.9698010 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207404 2.00000000 :BAN00026: 26 0.181995 0.245649 2.00000000 :BAN00027: 27 0.209228 0.251939 2.00000000 :BAN00028: 28 0.217453 0.298392 2.00000000 :BAN00029: 29 0.223647 0.316575 2.00000000 :BAN00030: 30 0.232004 0.349441 1.95518376 :BAN00031: 31 0.288302 0.366989 1.88901342 :BAN00032: 32 0.288397 0.371021 1.86208272 :BAN00033: 33 0.323810 0.460569 0.18066781 :BAN00034: 34 0.324561 0.484717 0.11305229 :BAN00035: 35 0.404265 0.577962 0.00000000 :BAN00036: 36 0.404289 0.578093 0.00000000 :BAN00037: 37 0.614611 0.792998 0.00000000 :BAN00038: 38 0.626738 0.816528 0.00000000 :BAN00039: 39 0.691313 0.863246 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156057 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3555 1.2649 1.2155 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.544797 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849547 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6054 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.770306 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527429658 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5661540649 = 26.1683389495 sum_i Sigma_oo(i)*n(i)/2= 81.8360438225 *n/2= 81.8947059143 :EORB -0.63628544166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443790829 Ry :2S 001: 2S -59.370524140 Ry :2PP001: 2P* -51.072491494 Ry :2P 001: 2P -50.155089167 Ry :3S 001: 3S -6.038075573 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.775 0.000 0.000 548.775 :1S 002: 1S -860.283007530 Ry :2S 002: 2S -108.414942707 Ry :2PP002: 2P* -96.771554285 Ry :2P 002: 2P -94.084262135 Ry :3S 002: 3S -13.171673220 Ry :3PP002: 3P* -9.260619720 Ry :3P 002: 3P -8.891563700 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963704 0.000000 14883.123330 14889.087034 :RTO002: 2 39.156701 0.000000 34991.582011 35030.738713 :RTO003: 3 13.991756 0.000000 0.000000 13.991756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503642 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552488 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488342 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191847 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488360 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000061 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000091 :DIS : CHARGE DISTANCE ( 0.0000091 for atom 3 spin 1) 0.0000076 :BIG check (qbig,qrms,qtot) 0.303D-05 0.543D-05 0.759D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.113D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.146D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.165D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.1246 Expected 0.0963 Next 0.9538 All 0.0875 :INFO : Bounds 0.127D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 0.125 PRED 0.096 NEXT 0.954 :INFO : DMIXM and Projections 0.105D+00 0.954D+00 :DIRP : |BROYD|= 0.155D-04 |PRATT|= 0.118D-04 ANGLE= 29.1 DEGREES :DIRB : |BROYD|= 0.454D-04 |PRATT|= 0.260D-04 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488354 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276176 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.899 0.000 0.000 -145.899 partial forces :FOR003: 3.ATOM 16.344 0.000 0.000 -16.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.899 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.899000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.344000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE062: 62. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.52642 *10**21 V / m**2 V20 TOT/SRF= 0.45590 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26321 0.00000 0.00000 -0.26321 0.00000 0.00000 0.00000 -0.26321 0.00000 0.00000 -0.26321 0.00000 0.00000 0.00000 0.52642 0.00000 0.00000 0.52642 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74165 *10**21 V / m**2 V20 TOT/SRF= -4.10639 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37083 0.00000 0.00000 2.37083 0.00000 0.00000 0.00000 2.37083 0.00000 0.00000 2.37083 0.00000 0.00000 0.00000 -4.74165 0.00000 0.00000 -4.74165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.696 0.000 0.000 -694.696 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.345 0.000 0.000 -16.345 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545697E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545697E-02 :DEN : DENSITY INTEGRALS = -5974.758427 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46610 v5,v5c,v5x -1.36830 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504689 -3.5504689 -3.5424911 -3.5424911 -3.5410577 :EIG00006: -3.5392482 -2.9736880 -2.9733204 -2.1786993 -2.1786469 :EIG00011: -2.1781122 -2.1779576 -2.1771797 -2.1771797 -2.1770475 :EIG00016: -2.1770475 -2.1760594 -2.1760220 -0.4963074 -0.3970894 :EIG00021: -0.0042676 0.0928452 0.1388969 0.1388969 0.1747843 :EIG00026: 0.2345609 0.2345609 0.2746936 0.2941768 0.3494401 :EIG00031: 0.3573262 0.3573262 0.3963814 0.4764510 0.5779624 :EIG00036: 0.5779624 0.6146109 0.7296572 0.7630310 0.8250509 :EIG00041: 0.8250509 0.8257771 0.9270738 1.0975028 1.1368307 :EIG00046: 1.1368307 1.1624515 1.2066556 1.2195513 1.2195513 :EIG00051: 1.3338849 1.3739680 1.5010068 1.5082370 1.5082370 :EIG00056: 1.6336805 1.6336805 1.6419422 1.7082942 1.7082942 :EIG00061: 1.7564269 1.7744575 1.8146190 1.9698010 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207404 2.00000000 :BAN00026: 26 0.181995 0.245649 2.00000000 :BAN00027: 27 0.209228 0.251939 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316575 2.00000000 :BAN00030: 30 0.232004 0.349441 1.95518249 :BAN00031: 31 0.288302 0.366989 1.88901722 :BAN00032: 32 0.288397 0.371021 1.86208308 :BAN00033: 33 0.323810 0.460569 0.18066524 :BAN00034: 34 0.324561 0.484717 0.11305197 :BAN00035: 35 0.404265 0.577962 0.00000000 :BAN00036: 36 0.404289 0.578093 0.00000000 :BAN00037: 37 0.614611 0.792998 0.00000000 :BAN00038: 38 0.626738 0.816528 0.00000000 :BAN00039: 39 0.691313 0.863246 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534320 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758313 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131151 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528500717 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443791415 Ry :2S 001: 2S -59.370524511 Ry :2PP001: 2P* -51.072491891 Ry :2P 001: 2P -50.155089561 Ry :3S 001: 3S -6.038075622 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.791 0.000 0.000 548.791 :1S 002: 1S -860.283006943 Ry :2S 002: 2S -108.414942188 Ry :2PP002: 2P* -96.771553744 Ry :2P 002: 2P -94.084261597 Ry :3S 002: 3S -13.171673190 Ry :3PP002: 3P* -9.260619691 Ry :3P 002: 3P -8.891563679 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963606 0.000000 14883.123289 14889.086895 :RTO002: 2 39.155721 0.000000 34991.582088 35030.737809 :RTO003: 3 13.991761 0.000000 0.000000 13.991761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552339 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486559 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488354 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004998 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000099 :DIS : CHARGE DISTANCE ( 0.0004998 for atom 1 spin 1) 0.0002246 :BIG check (qbig,qrms,qtot) 0.167D-03 0.215D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.974D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.329D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.170D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 17.0510 Expected 0.9538 Next 0.0488 All 20.4150 :INFO : Bounds 0.524D-01 0.200D+00 0.205D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 3.534 RED 17.051 PRED 0.954 NEXT 0.049 :INFO : DMIXM and Projections 0.524D-01 0.488D-01 :DIRP : |BROYD|= 0.106D-04 |PRATT|= 0.515D-04 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.388D-04 |PRATT|= 0.266D-03 ANGLE= 125.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191915 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.905 0.000 0.000 -145.905 partial forces :FOR003: 3.ATOM 16.345 0.000 0.000 -16.345 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.905 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.345 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.905000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.345000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE063: 63. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.52669 *10**21 V / m**2 V20 TOT/SRF= 0.45613 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26335 0.00000 0.00000 -0.26335 0.00000 0.00000 0.00000 -0.26335 0.00000 0.00000 -0.26335 0.00000 0.00000 0.00000 0.52669 0.00000 0.00000 0.52669 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74152 *10**21 V / m**2 V20 TOT/SRF= -4.10628 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37076 0.00000 0.00000 2.37076 0.00000 0.00000 0.00000 2.37076 0.00000 0.00000 2.37076 0.00000 0.00000 0.00000 -4.74152 0.00000 0.00000 -4.74152 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.682 0.000 0.000 -694.682 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.344 0.000 0.000 -16.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061213E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061213E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545699E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545699E-02 :DEN : DENSITY INTEGRALS = -5974.758458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46609 v5,v5c,v5x -1.36830 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504685 -3.5504685 -3.5424906 -3.5424906 -3.5410580 :EIG00006: -3.5392484 -2.9736881 -2.9733204 -2.1786989 -2.1786465 :EIG00011: -2.1781119 -2.1779573 -2.1771794 -2.1771794 -2.1770472 :EIG00016: -2.1770472 -2.1760591 -2.1760217 -0.4963073 -0.3970893 :EIG00021: -0.0042676 0.0928453 0.1388969 0.1388969 0.1747845 :EIG00026: 0.2345609 0.2345609 0.2746935 0.2941765 0.3494405 :EIG00031: 0.3573262 0.3573262 0.3963818 0.4764511 0.5779626 :EIG00036: 0.5779626 0.6146110 0.7296573 0.7630310 0.8250510 :EIG00041: 0.8250510 0.8257770 0.9270738 1.0975029 1.1368307 :EIG00046: 1.1368307 1.1624516 1.2066557 1.2195514 1.2195514 :EIG00051: 1.3338850 1.3739680 1.5010070 1.5082371 1.5082371 :EIG00056: 1.6336806 1.6336806 1.6419420 1.7082942 1.7082942 :EIG00061: 1.7564268 1.7744574 1.8146192 1.9698011 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207404 2.00000000 :BAN00026: 26 0.181995 0.245649 2.00000000 :BAN00027: 27 0.209228 0.251939 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316575 2.00000000 :BAN00030: 30 0.232004 0.349441 1.95518320 :BAN00031: 31 0.288302 0.366989 1.88901513 :BAN00032: 32 0.288397 0.371021 1.86208303 :BAN00033: 33 0.323810 0.460569 0.18066645 :BAN00034: 34 0.324561 0.484717 0.11305219 :BAN00035: 35 0.404265 0.577963 0.00000000 :BAN00036: 36 0.404289 0.578094 0.00000000 :BAN00037: 37 0.614611 0.792998 0.00000000 :BAN00038: 38 0.626738 0.816528 0.00000000 :BAN00039: 39 0.691313 0.863246 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534114 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849369 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758324 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131151 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528490510 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443790674 Ry :2S 001: 2S -59.370523810 Ry :2PP001: 2P* -51.072491180 Ry :2P 001: 2P -50.155088851 Ry :3S 001: 3S -6.038075392 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.781 0.000 0.000 548.781 :1S 002: 1S -860.283006905 Ry :2S 002: 2S -108.414942139 Ry :2PP002: 2P* -96.771553704 Ry :2P 002: 2P -94.084261556 Ry :3S 002: 3S -13.171672856 Ry :3PP002: 3P* -9.260619356 Ry :3P 002: 3P -8.891563340 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963610 0.000000 14883.123311 14889.086921 :RTO002: 2 39.155713 0.000000 34991.582043 35030.737756 :RTO003: 3 13.991762 0.000000 0.000000 13.991762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552342 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192029 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191915 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001656 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0005031 for atom 1 spin 1) 0.0002261 :BIG check (qbig,qrms,qtot) 0.168D-03 0.216D-03 0.226D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.980D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 1.0069 Expected 0.0488 Next 0.0246 All 1.0075 :INFO : Bounds 0.520D-01 0.200D+00 0.406D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 1.007 PRED 0.049 NEXT 0.025 :INFO : DMIXM and Projections 0.520D-01 0.246D-01 :DIRP : |BROYD|= 0.721D-04 |PRATT|= 0.520D-04 ANGLE= 69.3 DEGREES :DIRB : |BROYD|= 0.243D-03 |PRATT|= 0.267D-03 ANGLE= 50.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534679 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.901 0.000 0.000 -145.901 partial forces :FOR003: 3.ATOM 16.344 0.000 0.000 -16.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.901 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.901000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.344000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE064: 64. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.52521 *10**21 V / m**2 V20 TOT/SRF= 0.45485 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26261 0.00000 0.00000 -0.26261 0.00000 0.00000 0.00000 -0.26261 0.00000 0.00000 -0.26261 0.00000 0.00000 0.00000 0.52521 0.00000 0.00000 0.52521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74228 *10**21 V / m**2 V20 TOT/SRF= -4.10693 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37114 0.00000 0.00000 2.37114 0.00000 0.00000 0.00000 2.37114 0.00000 0.00000 2.37114 0.00000 0.00000 0.00000 -4.74228 0.00000 0.00000 -4.74228 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.774 0.000 0.000 -694.774 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.348 0.000 0.000 -16.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061181E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061181E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545700E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545700E-02 :DEN : DENSITY INTEGRALS = -5974.758153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46610 v5,v5c,v5x -1.36830 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504714 -3.5504714 -3.5424936 -3.5424936 -3.5410573 :EIG00006: -3.5392478 -2.9736877 -2.9733200 -2.1787021 -2.1786497 :EIG00011: -2.1781150 -2.1779604 -2.1771823 -2.1771823 -2.1770502 :EIG00016: -2.1770502 -2.1760619 -2.1760245 -0.4963078 -0.3970904 :EIG00021: -0.0042678 0.0928445 0.1388969 0.1388969 0.1747833 :EIG00026: 0.2345606 0.2345606 0.2746939 0.2941774 0.3494378 :EIG00031: 0.3573259 0.3573259 0.3963792 0.4764503 0.5779613 :EIG00036: 0.5779613 0.6146105 0.7296563 0.7630309 0.8250505 :EIG00041: 0.8250505 0.8257775 0.9270732 1.0975020 1.1368306 :EIG00046: 1.1368306 1.1624510 1.2066549 1.2195505 1.2195505 :EIG00051: 1.3338839 1.3739678 1.5010062 1.5082362 1.5082362 :EIG00056: 1.6336803 1.6336803 1.6419434 1.7082941 1.7082941 :EIG00061: 1.7564269 1.7744586 1.8146180 1.9698002 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207403 2.00000000 :BAN00026: 26 0.181995 0.245649 2.00000000 :BAN00027: 27 0.209227 0.251938 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316576 2.00000000 :BAN00030: 30 0.232005 0.349439 1.95517910 :BAN00031: 31 0.288302 0.366989 1.88902676 :BAN00032: 32 0.288396 0.371021 1.86208304 :BAN00033: 33 0.323810 0.460568 0.18066040 :BAN00034: 34 0.324561 0.484716 0.11305069 :BAN00035: 35 0.404264 0.577961 0.00000000 :BAN00036: 36 0.404288 0.578092 0.00000000 :BAN00037: 37 0.614610 0.792998 0.00000000 :BAN00038: 38 0.626737 0.816527 0.00000000 :BAN00039: 39 0.691312 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.535191 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758236 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131149 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528584144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443796417 Ry :2S 001: 2S -59.370529605 Ry :2PP001: 2P* -51.072497010 Ry :2P 001: 2P -50.155094678 Ry :3S 001: 3S -6.038077477 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.851 0.000 0.000 548.851 :1S 002: 1S -860.283008936 Ry :2S 002: 2S -108.414943995 Ry :2PP002: 2P* -96.771555543 Ry :2P 002: 2P -94.084263398 Ry :3S 002: 3S -13.171675947 Ry :3PP002: 3P* -9.260622441 Ry :3P 002: 3P -8.891566444 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963581 0.000000 14883.123150 14889.086731 :RTO002: 2 39.155769 0.000000 34991.582374 35030.738143 :RTO003: 3 13.991756 0.000000 0.000000 13.991756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534679 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001559 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0004767 for atom 1 spin 1) 0.0002147 :BIG check (qbig,qrms,qtot) 0.159D-03 0.205D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.941D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.313D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.618D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 0.9522 Expected 0.0246 Next 0.0219 All 0.9451 :INFO : Bounds 0.551D-01 0.200D+00 0.456D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.624 RED 0.952 PRED 0.025 NEXT 0.022 :INFO : DMIXM and Projections 0.551D-01 0.219D-01 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.535D-04 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.344D-04 |PRATT|= 0.267D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552489 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274181 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.923 0.000 0.000 -145.923 partial forces :FOR003: 3.ATOM 16.348 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.923 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.923000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.348000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE065: 65. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.52504 *10**21 V / m**2 V20 TOT/SRF= 0.45470 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26252 0.00000 0.00000 -0.26252 0.00000 0.00000 0.00000 -0.26252 0.00000 0.00000 -0.26252 0.00000 0.00000 0.00000 0.52504 0.00000 0.00000 0.52504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74224 *10**21 V / m**2 V20 TOT/SRF= -4.10690 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37112 0.00000 0.00000 2.37112 0.00000 0.00000 0.00000 2.37112 0.00000 0.00000 2.37112 0.00000 0.00000 0.00000 -4.74224 0.00000 0.00000 -4.74224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.777 0.000 0.000 -694.777 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.349 0.000 0.000 -16.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390580E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390580E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061206E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545699E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545699E-02 :DEN : DENSITY INTEGRALS = -5974.758076 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46610 v5,v5c,v5x -1.36830 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504723 -3.5504723 -3.5424945 -3.5424945 -3.5410577 :EIG00006: -3.5392482 -2.9736876 -2.9733199 -2.1787024 -2.1786500 :EIG00011: -2.1781154 -2.1779608 -2.1771827 -2.1771827 -2.1770505 :EIG00016: -2.1770505 -2.1760623 -2.1760249 -0.4963077 -0.3970905 :EIG00021: -0.0042679 0.0928443 0.1388968 0.1388968 0.1747829 :EIG00026: 0.2345606 0.2345606 0.2746937 0.2941773 0.3494371 :EIG00031: 0.3573257 0.3573257 0.3963784 0.4764502 0.5779610 :EIG00036: 0.5779610 0.6146105 0.7296562 0.7630309 0.8250504 :EIG00041: 0.8250504 0.8257777 0.9270731 1.0975018 1.1368307 :EIG00046: 1.1368307 1.1624509 1.2066547 1.2195505 1.2195505 :EIG00051: 1.3338837 1.3739679 1.5010061 1.5082360 1.5082360 :EIG00056: 1.6336803 1.6336803 1.6419438 1.7082942 1.7082942 :EIG00061: 1.7564269 1.7744589 1.8146177 1.9697999 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207403 2.00000000 :BAN00026: 26 0.181995 0.245649 2.00000000 :BAN00027: 27 0.209227 0.251937 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316575 2.00000000 :BAN00030: 30 0.232005 0.349438 1.95517821 :BAN00031: 31 0.288302 0.366989 1.88902907 :BAN00032: 32 0.288396 0.371021 1.86208313 :BAN00033: 33 0.323810 0.460568 0.18065942 :BAN00034: 34 0.324561 0.484716 0.11305017 :BAN00035: 35 0.404264 0.577961 0.00000000 :BAN00036: 36 0.404288 0.578092 0.00000000 :BAN00037: 37 0.614611 0.792998 0.00000000 :BAN00038: 38 0.626737 0.816527 0.00000000 :BAN00039: 39 0.691312 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.535330 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758233 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131149 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528603001 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443798827 Ry :2S 001: 2S -59.370531690 Ry :2PP001: 2P* -51.072499152 Ry :2P 001: 2P -50.155096815 Ry :3S 001: 3S -6.038078289 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.855 0.000 0.000 548.855 :1S 002: 1S -860.283009308 Ry :2S 002: 2S -108.414944279 Ry :2PP002: 2P* -96.771555836 Ry :2P 002: 2P -94.084263689 Ry :3S 002: 3S -13.171676302 Ry :3PP002: 3P* -9.260622795 Ry :3P 002: 3P -8.891566799 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963575 0.000000 14883.123156 14889.086731 :RTO002: 2 39.155772 0.000000 34991.582440 35030.738212 :RTO003: 3 13.991754 0.000000 0.000000 13.991754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507046 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552355 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192027 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552489 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001554 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000118 :DIS : CHARGE DISTANCE ( 0.0004691 for atom 1 spin 1) 0.0002121 :BIG check (qbig,qrms,qtot) 0.156D-03 0.202D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.935D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.308D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.9894 Expected 0.0219 Next 0.0200 All 0.9851 :INFO : Bounds 0.559D-01 0.200D+00 0.500D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.672 RED 0.989 PRED 0.022 NEXT 0.020 :INFO : DMIXM and Projections 0.559D-01 0.200D-01 :DIRP : |BROYD|= 0.997D-05 |PRATT|= 0.547D-04 ANGLE= 66.4 DEGREES :DIRB : |BROYD|= 0.269D-04 |PRATT|= 0.267D-03 ANGLE= 41.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534720 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552491 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.922 0.000 0.000 -145.922 partial forces :FOR003: 3.ATOM 16.349 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.922 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.922000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.349000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE066: 66. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.52493 *10**21 V / m**2 V20 TOT/SRF= 0.45461 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26247 0.00000 0.00000 -0.26247 0.00000 0.00000 0.00000 -0.26247 0.00000 0.00000 -0.26247 0.00000 0.00000 0.00000 0.52493 0.00000 0.00000 0.52493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74206 *10**21 V / m**2 V20 TOT/SRF= -4.10674 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37103 0.00000 0.00000 2.37103 0.00000 0.00000 0.00000 2.37103 0.00000 0.00000 2.37103 0.00000 0.00000 0.00000 -4.74206 0.00000 0.00000 -4.74206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.763 0.000 0.000 -694.763 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.350 0.000 0.000 -16.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545691E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545691E-02 :DEN : DENSITY INTEGRALS = -5974.758014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46610 v5,v5c,v5x -1.36830 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504731 -3.5504731 -3.5424953 -3.5424953 -3.5410580 :EIG00006: -3.5392485 -2.9736876 -2.9733199 -2.1787024 -2.1786500 :EIG00011: -2.1781154 -2.1779608 -2.1771828 -2.1771828 -2.1770506 :EIG00016: -2.1770506 -2.1760624 -2.1760251 -0.4963074 -0.3970903 :EIG00021: -0.0042680 0.0928443 0.1388969 0.1388969 0.1747826 :EIG00026: 0.2345607 0.2345607 0.2746935 0.2941772 0.3494366 :EIG00031: 0.3573256 0.3573256 0.3963778 0.4764500 0.5779608 :EIG00036: 0.5779608 0.6146107 0.7296562 0.7630309 0.8250503 :EIG00041: 0.8250503 0.8257780 0.9270730 1.0975014 1.1368308 :EIG00046: 1.1368308 1.1624507 1.2066544 1.2195504 1.2195504 :EIG00051: 1.3338836 1.3739682 1.5010061 1.5082358 1.5082358 :EIG00056: 1.6336802 1.6336802 1.6419444 1.7082943 1.7082943 :EIG00061: 1.7564270 1.7744593 1.8146175 1.9697996 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207403 2.00000000 :BAN00026: 26 0.181995 0.245649 2.00000000 :BAN00027: 27 0.209227 0.251937 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316575 2.00000000 :BAN00030: 30 0.232005 0.349437 1.95517744 :BAN00031: 31 0.288301 0.366989 1.88903110 :BAN00032: 32 0.288395 0.371021 1.86208310 :BAN00033: 33 0.323809 0.460568 0.18065863 :BAN00034: 34 0.324560 0.484716 0.11304974 :BAN00035: 35 0.404263 0.577961 0.00000000 :BAN00036: 36 0.404288 0.578092 0.00000000 :BAN00037: 37 0.614611 0.792998 0.00000000 :BAN00038: 38 0.626737 0.816527 0.00000000 :BAN00039: 39 0.691312 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.535462 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758252 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131149 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528613192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443801547 Ry :2S 001: 2S -59.370533786 Ry :2PP001: 2P* -51.072501345 Ry :2P 001: 2P -50.155098999 Ry :3S 001: 3S -6.038078988 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.849 0.000 0.000 548.849 :1S 002: 1S -860.283009515 Ry :2S 002: 2S -108.414944390 Ry :2PP002: 2P* -96.771555958 Ry :2P 002: 2P -94.084263810 Ry :3S 002: 3S -13.171676419 Ry :3PP002: 3P* -9.260622912 Ry :3P 002: 3P -8.891566917 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963569 0.000000 14883.123202 14889.086771 :RTO002: 2 39.155771 0.000000 34991.582489 35030.738259 :RTO003: 3 13.991753 0.000000 0.000000 13.991753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507018 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552374 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486586 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192028 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534720 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552491 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001551 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000123 :DIS : CHARGE DISTANCE ( 0.0004621 for atom 1 spin 1) 0.0002098 :BIG check (qbig,qrms,qtot) 0.154D-03 0.199D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.930D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.304D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.609D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.185D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 0.9901 Expected 0.0200 Next 0.0101 All 0.9865 :INFO : Bounds 0.567D-01 0.200D+00 0.989D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 3.721 RED 0.990 PRED 0.020 NEXT 0.010 :INFO : DMIXM and Projections 0.567D-01 0.101D-01 :DIRP : |BROYD|= 0.242D-04 |PRATT|= 0.559D-04 ANGLE= 54.1 DEGREES :DIRB : |BROYD|= 0.584D-04 |PRATT|= 0.267D-03 ANGLE= 47.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552495 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.914 0.000 0.000 -145.914 partial forces :FOR003: 3.ATOM 16.350 0.000 0.000 -16.350 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.914 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.350 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.914000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.350000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE067: 67. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.52466 *10**21 V / m**2 V20 TOT/SRF= 0.45437 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26233 0.00000 0.00000 -0.26233 0.00000 0.00000 0.00000 -0.26233 0.00000 0.00000 -0.26233 0.00000 0.00000 0.00000 0.52466 0.00000 0.00000 0.52466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74134 *10**21 V / m**2 V20 TOT/SRF= -4.10612 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37067 0.00000 0.00000 2.37067 0.00000 0.00000 0.00000 2.37067 0.00000 0.00000 2.37067 0.00000 0.00000 0.00000 -4.74134 0.00000 0.00000 -4.74134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.707 0.000 0.000 -694.707 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.351 0.000 0.000 -16.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390511E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545652E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545652E-02 :DEN : DENSITY INTEGRALS = -5974.757883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54078 -0.46610 v5,v5c,v5x -1.36830 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504739 -3.5504739 -3.5424962 -3.5424962 -3.5410576 :EIG00006: -3.5392480 -2.9736877 -2.9733200 -2.1787031 -2.1786507 :EIG00011: -2.1781161 -2.1779615 -2.1771838 -2.1771838 -2.1770516 :EIG00016: -2.1770516 -2.1760635 -2.1760261 -0.4963069 -0.3970901 :EIG00021: -0.0042681 0.0928444 0.1388975 0.1388975 0.1747826 :EIG00026: 0.2345612 0.2345612 0.2746937 0.2941779 0.3494360 :EIG00031: 0.3573260 0.3573260 0.3963771 0.4764494 0.5779607 :EIG00036: 0.5779607 0.6146109 0.7296564 0.7630311 0.8250501 :EIG00041: 0.8250501 0.8257787 0.9270730 1.0975006 1.1368312 :EIG00046: 1.1368312 1.1624505 1.2066538 1.2195505 1.2195505 :EIG00051: 1.3338836 1.3739689 1.5010060 1.5082353 1.5082353 :EIG00056: 1.6336802 1.6336802 1.6419456 1.7082947 1.7082947 :EIG00061: 1.7564271 1.7744602 1.8146171 1.9697989 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207403 2.00000000 :BAN00026: 26 0.181995 0.245650 2.00000000 :BAN00027: 27 0.209227 0.251937 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316576 2.00000000 :BAN00030: 30 0.232005 0.349437 1.95517624 :BAN00031: 31 0.288302 0.366989 1.88903493 :BAN00032: 32 0.288396 0.371021 1.86208250 :BAN00033: 33 0.323810 0.460567 0.18065688 :BAN00034: 34 0.324561 0.484715 0.11304945 :BAN00035: 35 0.404263 0.577961 0.00000000 :BAN00036: 36 0.404287 0.578092 0.00000000 :BAN00037: 37 0.614611 0.792998 0.00000000 :BAN00038: 38 0.626736 0.816528 0.00000000 :BAN00039: 39 0.691312 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.535872 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758327 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131149 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528629566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443806007 Ry :2S 001: 2S -59.370536766 Ry :2PP001: 2P* -51.072504540 Ry :2P 001: 2P -50.155102174 Ry :3S 001: 3S -6.038079581 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.818 0.000 0.000 548.818 :1S 002: 1S -860.283011194 Ry :2S 002: 2S -108.414945719 Ry :2PP002: 2P* -96.771557339 Ry :2P 002: 2P -94.084265184 Ry :3S 002: 3S -13.171677363 Ry :3PP002: 3P* -9.260623854 Ry :3P 002: 3P -8.891567854 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963556 0.000000 14883.123348 14889.086904 :RTO002: 2 39.155778 0.000000 34991.582576 35030.738354 :RTO003: 3 13.991752 0.000000 0.000000 13.991752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486597 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192036 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552495 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004517 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001515 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0004517 for atom 1 spin 1) 0.0002055 :BIG check (qbig,qrms,qtot) 0.151D-03 0.195D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.910D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.298D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.604D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.189D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 0.9795 Expected 0.0101 Next 0.0076 All 0.9798 :INFO : Bounds 0.578D-01 0.200D+00 0.131D+02 0.578D-01 :DIRM : MEMORY 8/8 RESCALE 3.770 RED 0.980 PRED 0.010 NEXT 0.008 :INFO : DMIXM and Projections 0.578D-01 0.762D-02 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.566D-04 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.364D-04 |PRATT|= 0.267D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534822 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552497 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191866 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.889 0.000 0.000 -145.889 partial forces :FOR003: 3.ATOM 16.351 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.889 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.351000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE068: 68. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.52448 *10**21 V / m**2 V20 TOT/SRF= 0.45422 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26224 0.00000 0.00000 -0.26224 0.00000 0.00000 0.00000 -0.26224 0.00000 0.00000 -0.26224 0.00000 0.00000 0.00000 0.52448 0.00000 0.00000 0.52448 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74088 *10**21 V / m**2 V20 TOT/SRF= -4.10572 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37044 0.00000 0.00000 2.37044 0.00000 0.00000 0.00000 2.37044 0.00000 0.00000 2.37044 0.00000 0.00000 0.00000 -4.74088 0.00000 0.00000 -4.74088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.692 0.000 0.000 -694.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.353 0.000 0.000 -16.353 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390438E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390438E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061393E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061393E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545632E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545632E-02 :DEN : DENSITY INTEGRALS = -5974.757741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54078 -0.46610 v5,v5c,v5x -1.36830 -0.60063 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504747 -3.5504747 -3.5424969 -3.5424969 -3.5410576 :EIG00006: -3.5392481 -2.9736873 -2.9733196 -2.1787045 -2.1786521 :EIG00011: -2.1781175 -2.1779629 -2.1771853 -2.1771853 -2.1770531 :EIG00016: -2.1770531 -2.1760651 -2.1760277 -0.4963070 -0.3970903 :EIG00021: -0.0042683 0.0928443 0.1388976 0.1388976 0.1747824 :EIG00026: 0.2345612 0.2345612 0.2746936 0.2941780 0.3494354 :EIG00031: 0.3573259 0.3573259 0.3963765 0.4764489 0.5779604 :EIG00036: 0.5779604 0.6146109 0.7296564 0.7630312 0.8250500 :EIG00041: 0.8250500 0.8257789 0.9270728 1.0975002 1.1368314 :EIG00046: 1.1368314 1.1624504 1.2066533 1.2195503 1.2195503 :EIG00051: 1.3338834 1.3739691 1.5010059 1.5082349 1.5082349 :EIG00056: 1.6336802 1.6336802 1.6419462 1.7082949 1.7082949 :EIG00061: 1.7564272 1.7744606 1.8146169 1.9697986 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207403 2.00000000 :BAN00026: 26 0.181995 0.245650 2.00000000 :BAN00027: 27 0.209227 0.251937 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316576 2.00000000 :BAN00030: 30 0.232005 0.349436 1.95517547 :BAN00031: 31 0.288302 0.366989 1.88903729 :BAN00032: 32 0.288395 0.371021 1.86208228 :BAN00033: 33 0.323809 0.460567 0.18065579 :BAN00034: 34 0.324561 0.484715 0.11304917 :BAN00035: 35 0.404263 0.577960 0.00000000 :BAN00036: 36 0.404287 0.578091 0.00000000 :BAN00037: 37 0.614611 0.792998 0.00000000 :BAN00038: 38 0.626736 0.816528 0.00000000 :BAN00039: 39 0.691312 0.863248 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156044 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.536083 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849374 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758359 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131149 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528666542 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443807924 Ry :2S 001: 2S -59.370538371 Ry :2PP001: 2P* -51.072506198 Ry :2P 001: 2P -50.155103828 Ry :3S 001: 3S -6.038080173 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.810 0.000 0.000 548.810 :1S 002: 1S -860.283013703 Ry :2S 002: 2S -108.414947865 Ry :2PP002: 2P* -96.771559545 Ry :2P 002: 2P -94.084267381 Ry :3S 002: 3S -13.171678900 Ry :3PP002: 3P* -9.260625383 Ry :3P 002: 3P -8.891569371 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963548 0.000000 14883.123394 14889.086942 :RTO002: 2 39.155794 0.000000 34991.582656 35030.738450 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486610 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534822 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552497 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191866 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001485 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DIS : CHARGE DISTANCE ( 0.0004453 for atom 1 spin 1) 0.0002024 :BIG check (qbig,qrms,qtot) 0.148D-03 0.192D-03 0.202D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.897D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.294D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.194D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 0.9856 Expected 0.0076 Next 0.0078 All 0.9861 :INFO : Bounds 0.586D-01 0.200D+00 0.129D+02 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 3.820 RED 0.986 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.586D-01 0.776D-02 :DIRP : |BROYD|= 0.716D-05 |PRATT|= 0.573D-04 ANGLE= 22.6 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.267D-03 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488214 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.882 0.000 0.000 -145.882 partial forces :FOR003: 3.ATOM 16.353 0.000 0.000 -16.353 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 -145.882 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.353 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 -145.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.353000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE069: 69. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.52444 *10**21 V / m**2 V20 TOT/SRF= 0.45418 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26222 0.00000 0.00000 -0.26222 0.00000 0.00000 0.00000 -0.26222 0.00000 0.00000 -0.26222 0.00000 0.00000 0.00000 0.52444 0.00000 0.00000 0.52444 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74077 *10**21 V / m**2 V20 TOT/SRF= -4.10562 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37038 0.00000 0.00000 2.37038 0.00000 0.00000 0.00000 2.37038 0.00000 0.00000 2.37038 0.00000 0.00000 0.00000 -4.74077 0.00000 0.00000 -4.74077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.689 0.000 0.000 -694.689 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.353 0.000 0.000 -16.353 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061397E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061397E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545620E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545620E-02 :DEN : DENSITY INTEGRALS = -5974.757671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54078 -0.46610 v5,v5c,v5x -1.36830 -0.60063 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504751 -3.5504751 -3.5424974 -3.5424974 -3.5410579 :EIG00006: -3.5392484 -2.9736873 -2.9733196 -2.1787051 -2.1786527 :EIG00011: -2.1781181 -2.1779635 -2.1771860 -2.1771860 -2.1770538 :EIG00016: -2.1770538 -2.1760657 -2.1760284 -0.4963070 -0.3970905 :EIG00021: -0.0042684 0.0928443 0.1388975 0.1388975 0.1747822 :EIG00026: 0.2345611 0.2345611 0.2746934 0.2941778 0.3494350 :EIG00031: 0.3573258 0.3573258 0.3963761 0.4764487 0.5779601 :EIG00036: 0.5779601 0.6146108 0.7296562 0.7630311 0.8250500 :EIG00041: 0.8250500 0.8257789 0.9270728 1.0975001 1.1368314 :EIG00046: 1.1368314 1.1624504 1.2066531 1.2195502 1.2195502 :EIG00051: 1.3338833 1.3739691 1.5010058 1.5082348 1.5082348 :EIG00056: 1.6336802 1.6336802 1.6419463 1.7082949 1.7082949 :EIG00061: 1.7564271 1.7744607 1.8146168 1.9697984 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207402 2.00000000 :BAN00026: 26 0.181995 0.245650 2.00000000 :BAN00027: 27 0.209227 0.251937 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223647 0.316575 2.00000000 :BAN00030: 30 0.232005 0.349436 1.95517517 :BAN00031: 31 0.288301 0.366989 1.88903815 :BAN00032: 32 0.288395 0.371021 1.86208217 :BAN00033: 33 0.323809 0.460567 0.18065554 :BAN00034: 34 0.324560 0.484715 0.11304897 :BAN00035: 35 0.404263 0.577960 0.00000000 :BAN00036: 36 0.404287 0.578091 0.00000000 :BAN00037: 37 0.614611 0.792997 0.00000000 :BAN00038: 38 0.626736 0.816528 0.00000000 :BAN00039: 39 0.691312 0.863248 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156045 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.536134 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758363 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131149 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528687940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443808904 Ry :2S 001: 2S -59.370539313 Ry :2PP001: 2P* -51.072507154 Ry :2P 001: 2P -50.155104782 Ry :3S 001: 3S -6.038080606 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.810 0.000 0.000 548.810 :1S 002: 1S -860.283014594 Ry :2S 002: 2S -108.414948651 Ry :2PP002: 2P* -96.771560346 Ry :2P 002: 2P -94.084268180 Ry :3S 002: 3S -13.171679576 Ry :3PP002: 3P* -9.260626057 Ry :3P 002: 3P -8.891570043 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963544 0.000000 14883.123418 14889.086962 :RTO002: 2 39.155803 0.000000 34991.582671 35030.738474 :RTO003: 3 13.991749 0.000000 0.000000 13.991749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506957 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552369 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192033 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488214 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001469 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000131 :DIS : CHARGE DISTANCE ( 0.0004415 for atom 1 spin 1) 0.0002005 :BIG check (qbig,qrms,qtot) 0.147D-03 0.190D-03 0.200D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.889D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.291D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.201D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.9910 Expected 0.0078 Next 0.0085 All 0.9911 :INFO : Bounds 0.592D-01 0.200D+00 0.118D+02 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 3.875 RED 0.991 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.592D-01 0.847D-02 :DIRP : |BROYD|= 0.162D-04 |PRATT|= 0.581D-04 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.496D-04 |PRATT|= 0.267D-03 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534878 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488187 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274182 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.879 0.000 0.000 -145.879 partial forces :FOR003: 3.ATOM 16.353 0.000 0.000 -16.353 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 -145.879 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.353 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 -145.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.353000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE070: 70. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.52445 *10**21 V / m**2 V20 TOT/SRF= 0.45419 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26223 0.00000 0.00000 -0.26223 0.00000 0.00000 0.00000 -0.26223 0.00000 0.00000 -0.26223 0.00000 0.00000 0.00000 0.52445 0.00000 0.00000 0.52445 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74059 *10**21 V / m**2 V20 TOT/SRF= -4.10547 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37029 0.00000 0.00000 2.37029 0.00000 0.00000 0.00000 2.37029 0.00000 0.00000 2.37029 0.00000 0.00000 0.00000 -4.74059 0.00000 0.00000 -4.74059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.680 0.000 0.000 -694.680 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.353 0.000 0.000 -16.353 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061400E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061400E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545598E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545598E-02 :DEN : DENSITY INTEGRALS = -5974.757534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54078 -0.46610 v5,v5c,v5x -1.36829 -0.60063 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504759 -3.5504759 -3.5424982 -3.5424982 -3.5410586 :EIG00006: -3.5392491 -2.9736874 -2.9733197 -2.1787064 -2.1786540 :EIG00011: -2.1781194 -2.1779648 -2.1771873 -2.1771873 -2.1770551 :EIG00016: -2.1770551 -2.1760670 -2.1760296 -0.4963071 -0.3970909 :EIG00021: -0.0042685 0.0928443 0.1388973 0.1388973 0.1747821 :EIG00026: 0.2345608 0.2345608 0.2746930 0.2941774 0.3494345 :EIG00031: 0.3573255 0.3573255 0.3963756 0.4764483 0.5779595 :EIG00036: 0.5779595 0.6146107 0.7296561 0.7630309 0.8250499 :EIG00041: 0.8250499 0.8257788 0.9270725 1.0974997 1.1368315 :EIG00046: 1.1368315 1.1624502 1.2066526 1.2195500 1.2195500 :EIG00051: 1.3338830 1.3739691 1.5010057 1.5082344 1.5082344 :EIG00056: 1.6336801 1.6336801 1.6419468 1.7082951 1.7082951 :EIG00061: 1.7564269 1.7744608 1.8146165 1.9697981 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178401 2.00000000 :BAN00025: 25 0.140716 0.207402 2.00000000 :BAN00026: 26 0.181995 0.245649 2.00000000 :BAN00027: 27 0.209227 0.251937 2.00000000 :BAN00028: 28 0.217453 0.298393 2.00000000 :BAN00029: 29 0.223648 0.316575 2.00000000 :BAN00030: 30 0.232005 0.349435 1.95517485 :BAN00031: 31 0.288301 0.366989 1.88903897 :BAN00032: 32 0.288395 0.371021 1.86208171 :BAN00033: 33 0.323809 0.460566 0.18065579 :BAN00034: 34 0.324560 0.484714 0.11304868 :BAN00035: 35 0.404262 0.577959 0.00000000 :BAN00036: 36 0.404286 0.578090 0.00000000 :BAN00037: 37 0.614611 0.792997 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863248 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2272 0.0302 2.1446 4.3349 0.0000 1.3559 1.2645 1.2158 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.536165 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849376 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758369 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131148 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528729144 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443811089 Ry :2S 001: 2S -59.370541460 Ry :2PP001: 2P* -51.072509327 Ry :2P 001: 2P -50.155106952 Ry :3S 001: 3S -6.038081494 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.807 0.000 0.000 548.807 :1S 002: 1S -860.283016167 Ry :2S 002: 2S -108.414950050 Ry :2PP002: 2P* -96.771561767 Ry :2P 002: 2P -94.084269599 Ry :3S 002: 3S -13.171680864 Ry :3PP002: 3P* -9.260627343 Ry :3P 002: 3P -8.891571328 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963535 0.000000 14883.123472 14889.087006 :RTO002: 2 39.155821 0.000000 34991.582685 35030.738505 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486628 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192032 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534878 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488187 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001434 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0004325 for atom 1 spin 1) 0.0001962 :BIG check (qbig,qrms,qtot) 0.144D-03 0.186D-03 0.196D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.870D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.286D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.579D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.293D+01 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 0.9797 Expected 0.0085 Next 0.1339 All 0.9801 :INFO : Bounds 0.604D-01 0.200D+00 0.747D+00 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.192 RED 0.980 PRED 0.008 NEXT 0.134 :INFO : DMIXM and Projections 0.604D-01 0.134D+00 :DIRP : |BROYD|= 0.788D-03 |PRATT|= 0.628D-04 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.235D-02 |PRATT|= 0.269D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552773 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191935 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274183 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.873 0.000 0.000 -145.873 partial forces :FOR003: 3.ATOM 16.353 0.000 0.000 -16.353 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 -145.873 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.353 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 -145.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.353000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE071: 71. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52157 *10**21 V / m**2 V20 TOT/SRF= 0.45169 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26079 0.00000 0.00000 -0.26079 0.00000 0.00000 0.00000 -0.26079 0.00000 0.00000 -0.26079 0.00000 0.00000 0.00000 0.52157 0.00000 0.00000 0.52157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73038 *10**21 V / m**2 V20 TOT/SRF= -4.09663 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36519 0.00000 0.00000 2.36519 0.00000 0.00000 0.00000 2.36519 0.00000 0.00000 2.36519 0.00000 0.00000 0.00000 -4.73038 0.00000 0.00000 -4.73038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.298 0.000 0.000 -694.298 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388037E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388037E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544566E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544566E-02 :DEN : DENSITY INTEGRALS = -5974.750958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36827 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505176 -3.5505176 -3.5425406 -3.5425406 -3.5410859 :EIG00006: -3.5392765 -2.9736894 -2.9733217 -2.1787642 -2.1787118 :EIG00011: -2.1781775 -2.1780229 -2.1772478 -2.1772478 -2.1771156 :EIG00016: -2.1771156 -2.1761282 -2.1760908 -0.4963118 -0.3971074 :EIG00021: -0.0042749 0.0928420 0.1388903 0.1388903 0.1747731 :EIG00026: 0.2345522 0.2345522 0.2746748 0.2941638 0.3494043 :EIG00031: 0.3573131 0.3573131 0.3963456 0.4764269 0.5779323 :EIG00036: 0.5779323 0.6146066 0.7296470 0.7630238 0.8250467 :EIG00041: 0.8250467 0.8257777 0.9270628 1.0974822 1.1368353 :EIG00046: 1.1368353 1.1624423 1.2066306 1.2195392 1.2195392 :EIG00051: 1.3338691 1.3739713 1.5010000 1.5082183 1.5082183 :EIG00056: 1.6336769 1.6336769 1.6419684 1.7083018 1.7083018 :EIG00061: 1.7564205 1.7744695 1.8146045 1.9697810 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125079 0.178392 2.00000000 :BAN00025: 25 0.140706 0.207382 2.00000000 :BAN00026: 26 0.181986 0.245641 2.00000000 :BAN00027: 27 0.209220 0.251924 2.00000000 :BAN00028: 28 0.217445 0.298378 2.00000000 :BAN00029: 29 0.223653 0.316560 2.00000000 :BAN00030: 30 0.232010 0.349405 1.95514968 :BAN00031: 31 0.288287 0.366979 1.88910891 :BAN00032: 32 0.288379 0.371013 1.86206398 :BAN00033: 33 0.323788 0.460544 0.18064575 :BAN00034: 34 0.324540 0.484693 0.11303167 :BAN00035: 35 0.404237 0.577932 0.00000000 :BAN00036: 36 0.404261 0.578063 0.00000000 :BAN00037: 37 0.614607 0.792988 0.00000000 :BAN00038: 38 0.626718 0.816521 0.00000000 :BAN00039: 39 0.691296 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156087 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2273 0.0302 2.1446 4.3349 0.0000 1.3559 1.2646 1.2159 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1568 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540446 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849431 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.758772 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131134 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530676622 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5611287323 = 26.1673171173 sum_i Sigma_oo(i)*n(i)/2= 81.8296856859 *n/2= 81.8688144172 :EORB -0.633218171788 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443917031 Ry :2S 001: 2S -59.370643696 Ry :2PP001: 2P* -51.072613036 Ry :2P 001: 2P -50.155210508 Ry :3S 001: 3S -6.038123991 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.681 0.000 0.000 548.681 :1S 002: 1S -860.283093392 Ry :2S 002: 2S -108.415018147 Ry :2PP002: 2P* -96.771631103 Ry :2P 002: 2P -94.084338768 Ry :3S 002: 3S -13.171742394 Ry :3PP002: 3P* -9.260688757 Ry :3P 002: 3P -8.891632625 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963091 0.000000 14883.125821 14889.088912 :RTO002: 2 39.156639 0.000000 34991.584022 35030.740662 :RTO003: 3 13.991738 0.000000 0.000000 13.991738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487182 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552773 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191935 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000229 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000093 :DIS : CHARGE DISTANCE ( 0.0000247 for atom 1 spin 1) 0.0000190 :BIG check (qbig,qrms,qtot) 0.823D-05 0.143D-04 0.190D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.161D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.350D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.591D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.236D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 0.1568 Expected 0.1339 Next 0.9872 All 0.1264 :INFO : Bounds 0.121D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.071 RED 0.157 PRED 0.134 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.251D-04 |PRATT|= 0.189D-04 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.683D-04 |PRATT|= 0.569D-04 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191942 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274194 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.617 0.000 0.000 -145.617 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.617 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.617000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE072: 72. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52147 *10**21 V / m**2 V20 TOT/SRF= 0.45161 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26074 0.00000 0.00000 -0.26074 0.00000 0.00000 0.00000 -0.26074 0.00000 0.00000 -0.26074 0.00000 0.00000 0.00000 0.52147 0.00000 0.00000 0.52147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73020 *10**21 V / m**2 V20 TOT/SRF= -4.09647 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36510 0.00000 0.00000 2.36510 0.00000 0.00000 0.00000 2.36510 0.00000 0.00000 2.36510 0.00000 0.00000 0.00000 -4.73020 0.00000 0.00000 -4.73020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.268 0.000 0.000 -694.268 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.378 0.000 0.000 -16.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544620E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544620E-02 :DEN : DENSITY INTEGRALS = -5974.751136 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46610 v5,v5c,v5x -1.36826 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505171 -3.5505171 -3.5425401 -3.5425401 -3.5410846 :EIG00006: -3.5392752 -2.9736915 -2.9733238 -2.1787628 -2.1787104 :EIG00011: -2.1781760 -2.1780214 -2.1772463 -2.1772463 -2.1771141 :EIG00016: -2.1771141 -2.1761266 -2.1760893 -0.4963111 -0.3971071 :EIG00021: -0.0042748 0.0928430 0.1388913 0.1388913 0.1747742 :EIG00026: 0.2345529 0.2345529 0.2746754 0.2941648 0.3494050 :EIG00031: 0.3573139 0.3573139 0.3963463 0.4764265 0.5779324 :EIG00036: 0.5779324 0.6146068 0.7296476 0.7630238 0.8250464 :EIG00041: 0.8250464 0.8257777 0.9270627 1.0974808 1.1368352 :EIG00046: 1.1368352 1.1624418 1.2066300 1.2195390 1.2195390 :EIG00051: 1.3338687 1.3739717 1.5010001 1.5082179 1.5082179 :EIG00056: 1.6336765 1.6336765 1.6419696 1.7083022 1.7083022 :EIG00061: 1.7564200 1.7744699 1.8146043 1.9697799 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178392 2.00000000 :BAN00025: 25 0.140707 0.207383 2.00000000 :BAN00026: 26 0.181986 0.245642 2.00000000 :BAN00027: 27 0.209221 0.251925 2.00000000 :BAN00028: 28 0.217446 0.298379 2.00000000 :BAN00029: 29 0.223654 0.316561 2.00000000 :BAN00030: 30 0.232010 0.349406 1.95514990 :BAN00031: 31 0.288288 0.366980 1.88910880 :BAN00032: 32 0.288380 0.371014 1.86206232 :BAN00033: 33 0.323790 0.460544 0.18064666 :BAN00034: 34 0.324541 0.484693 0.11303233 :BAN00035: 35 0.404238 0.577932 0.00000000 :BAN00036: 36 0.404262 0.578063 0.00000000 :BAN00037: 37 0.614607 0.792988 0.00000000 :BAN00038: 38 0.626718 0.816522 0.00000000 :BAN00039: 39 0.691296 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.484122 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773995 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130914 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528061848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443913523 Ry :2S 001: 2S -59.370642807 Ry :2PP001: 2P* -51.072611844 Ry :2P 001: 2P -50.155209342 Ry :3S 001: 3S -6.038123288 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.665 0.000 0.000 548.665 :1S 002: 1S -860.283089520 Ry :2S 002: 2S -108.415014896 Ry :2PP002: 2P* -96.771627734 Ry :2P 002: 2P -94.084335414 Ry :3S 002: 3S -13.171740772 Ry :3PP002: 3P* -9.260687153 Ry :3P 002: 3P -8.891631053 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963053 0.000000 14883.125725 14889.088778 :RTO002: 2 39.159810 0.000000 34991.583841 35030.743651 :RTO003: 3 13.991761 0.000000 0.000000 13.991761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504731 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003898 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000713 :DIS : CHARGE DISTANCE ( 0.0007710 for atom 1 spin 1) 0.0004107 :BIG check (qbig,qrms,qtot) 0.257D-03 0.354D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.200D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.530D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.596D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.230D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 13.8642 Expected 0.9872 Next 0.0618 All 14.8848 :INFO : Bounds 0.506D-01 0.200D+00 0.162D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.014 RED 13.864 PRED 0.987 NEXT 0.062 :INFO : DMIXM and Projections 0.506D-01 0.618D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.116D-03 ANGLE= 138.8 DEGREES :DIRB : |BROYD|= 0.853D-04 |PRATT|= 0.423D-03 ANGLE= 123.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552794 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486894 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266641 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.603 0.000 0.000 -145.603 partial forces :FOR003: 3.ATOM 16.378 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.603 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.603000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.378000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE073: 73. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52140 *10**21 V / m**2 V20 TOT/SRF= 0.45154 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26070 0.00000 0.00000 -0.26070 0.00000 0.00000 0.00000 -0.26070 0.00000 0.00000 -0.26070 0.00000 0.00000 0.00000 0.52140 0.00000 0.00000 0.52140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72985 *10**21 V / m**2 V20 TOT/SRF= -4.09617 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36492 0.00000 0.00000 2.36492 0.00000 0.00000 0.00000 2.36492 0.00000 0.00000 2.36492 0.00000 0.00000 0.00000 -4.72985 0.00000 0.00000 -4.72985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.252 0.000 0.000 -694.252 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.377 0.000 0.000 -16.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061854E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061854E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544554E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544554E-02 :DEN : DENSITY INTEGRALS = -5974.750816 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46610 v5,v5c,v5x -1.36826 -0.60056 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505181 -3.5505181 -3.5425411 -3.5425411 -3.5410854 :EIG00006: -3.5392761 -2.9736908 -2.9733231 -2.1787659 -2.1787135 :EIG00011: -2.1781792 -2.1780246 -2.1772495 -2.1772495 -2.1771173 :EIG00016: -2.1771173 -2.1761300 -2.1760926 -0.4963114 -0.3971078 :EIG00021: -0.0042750 0.0928431 0.1388912 0.1388912 0.1747742 :EIG00026: 0.2345527 0.2345527 0.2746749 0.2941646 0.3494044 :EIG00031: 0.3573136 0.3573136 0.3963457 0.4764258 0.5779316 :EIG00036: 0.5779316 0.6146067 0.7296475 0.7630237 0.8250464 :EIG00041: 0.8250464 0.8257778 0.9270624 1.0974805 1.1368355 :EIG00046: 1.1368355 1.1624417 1.2066293 1.2195386 1.2195386 :EIG00051: 1.3338684 1.3739717 1.5009999 1.5082174 1.5082174 :EIG00056: 1.6336765 1.6336765 1.6419704 1.7083025 1.7083025 :EIG00061: 1.7564200 1.7744703 1.8146040 1.9697795 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178392 2.00000000 :BAN00025: 25 0.140707 0.207382 2.00000000 :BAN00026: 26 0.181986 0.245642 2.00000000 :BAN00027: 27 0.209221 0.251925 2.00000000 :BAN00028: 28 0.217446 0.298379 2.00000000 :BAN00029: 29 0.223654 0.316561 2.00000000 :BAN00030: 30 0.232010 0.349405 1.95514963 :BAN00031: 31 0.288288 0.366980 1.88910956 :BAN00032: 32 0.288380 0.371014 1.86206164 :BAN00033: 33 0.323789 0.460544 0.18064705 :BAN00034: 34 0.324540 0.484692 0.11303211 :BAN00035: 35 0.404237 0.577932 0.00000000 :BAN00036: 36 0.404261 0.578063 0.00000000 :BAN00037: 37 0.614607 0.792988 0.00000000 :BAN00038: 38 0.626717 0.816521 0.00000000 :BAN00039: 39 0.691295 0.863254 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155623 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.484144 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849845 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774016 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130913 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528142034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443919137 Ry :2S 001: 2S -59.370646629 Ry :2PP001: 2P* -51.072615918 Ry :2P 001: 2P -50.155213393 Ry :3S 001: 3S -6.038124394 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.660 0.000 0.000 548.660 :1S 002: 1S -860.283094795 Ry :2S 002: 2S -108.415019435 Ry :2PP002: 2P* -96.771632391 Ry :2P 002: 2P -94.084340055 Ry :3S 002: 3S -13.171744161 Ry :3PP002: 3P* -9.260690526 Ry :3P 002: 3P -8.891634404 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963038 0.000000 14883.125865 14889.088903 :RTO002: 2 39.159851 0.000000 34991.584023 35030.743874 :RTO003: 3 13.991755 0.000000 0.000000 13.991755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491313 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192695 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552794 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486894 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003970 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000715 :DIS : CHARGE DISTANCE ( 0.0007832 for atom 1 spin 1) 0.0004172 :BIG check (qbig,qrms,qtot) 0.261D-03 0.360D-03 0.417D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.203D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.536D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.225D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 1.0129 Expected 0.0618 Next 0.0290 All 1.0121 :INFO : Bounds 0.500D-01 0.200D+00 0.345D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 1.013 PRED 0.062 NEXT 0.029 :INFO : DMIXM and Projections 0.500D-01 0.290D-01 :DIRP : |BROYD|= 0.147D-03 |PRATT|= 0.115D-03 ANGLE= 59.1 DEGREES :DIRB : |BROYD|= 0.397D-03 |PRATT|= 0.422D-03 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191999 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266641 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.592 0.000 0.000 -145.592 partial forces :FOR003: 3.ATOM 16.377 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.592 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.377000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE074: 74. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52132 *10**21 V / m**2 V20 TOT/SRF= 0.45147 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26066 0.00000 0.00000 -0.26066 0.00000 0.00000 0.00000 -0.26066 0.00000 0.00000 -0.26066 0.00000 0.00000 0.00000 0.52132 0.00000 0.00000 0.52132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73060 *10**21 V / m**2 V20 TOT/SRF= -4.09682 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36530 0.00000 0.00000 2.36530 0.00000 0.00000 0.00000 2.36530 0.00000 0.00000 2.36530 0.00000 0.00000 0.00000 -4.73060 0.00000 0.00000 -4.73060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.315 0.000 0.000 -694.315 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.391 0.000 0.000 -16.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061263E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061263E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544887E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544887E-02 :DEN : DENSITY INTEGRALS = -5974.752077 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36826 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505191 -3.5505191 -3.5425420 -3.5425420 -3.5410837 :EIG00006: -3.5392743 -2.9736963 -2.9733286 -2.1787521 -2.1786998 :EIG00011: -2.1781654 -2.1780108 -2.1772351 -2.1772351 -2.1771029 :EIG00016: -2.1771029 -2.1761153 -2.1760779 -0.4963103 -0.3971057 :EIG00021: -0.0042747 0.0928417 0.1388906 0.1388906 0.1747714 :EIG00026: 0.2345527 0.2345527 0.2746747 0.2941637 0.3494021 :EIG00031: 0.3573132 0.3573132 0.3963437 0.4764272 0.5779330 :EIG00036: 0.5779330 0.6146071 0.7296463 0.7630232 0.8250459 :EIG00041: 0.8250459 0.8257767 0.9270627 1.0974799 1.1368343 :EIG00046: 1.1368343 1.1624409 1.2066306 1.2195391 1.2195391 :EIG00051: 1.3338688 1.3739716 1.5010000 1.5082183 1.5082183 :EIG00056: 1.6336756 1.6336756 1.6419681 1.7083014 1.7083014 :EIG00061: 1.7564185 1.7744683 1.8146037 1.9697791 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125079 0.178392 2.00000000 :BAN00025: 25 0.140707 0.207382 2.00000000 :BAN00026: 26 0.181985 0.245641 2.00000000 :BAN00027: 27 0.209218 0.251923 2.00000000 :BAN00028: 28 0.217444 0.298378 2.00000000 :BAN00029: 29 0.223653 0.316561 2.00000000 :BAN00030: 30 0.232010 0.349403 1.95514587 :BAN00031: 31 0.288287 0.366980 1.88912012 :BAN00032: 32 0.288378 0.371013 1.86206428 :BAN00033: 33 0.323789 0.460544 0.18063978 :BAN00034: 34 0.324540 0.484693 0.11302995 :BAN00035: 35 0.404236 0.577933 0.00000000 :BAN00036: 36 0.404261 0.578064 0.00000000 :BAN00037: 37 0.614607 0.792988 0.00000000 :BAN00038: 38 0.626718 0.816521 0.00000000 :BAN00039: 39 0.691295 0.863253 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.485000 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773911 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619271 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527892552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443894230 Ry :2S 001: 2S -59.370635741 Ry :2PP001: 2P* -51.072603237 Ry :2P 001: 2P -50.155200872 Ry :3S 001: 3S -6.038124186 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.685 0.000 0.000 548.685 :1S 002: 1S -860.283068137 Ry :2S 002: 2S -108.414996823 Ry :2PP002: 2P* -96.771609098 Ry :2P 002: 2P -94.084316854 Ry :3S 002: 3S -13.171729117 Ry :3PP002: 3P* -9.260675582 Ry :3P 002: 3P -8.891619603 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963074 0.000000 14883.125184 14889.088258 :RTO002: 2 39.159677 0.000000 34991.582801 35030.742479 :RTO003: 3 13.991793 0.000000 0.000000 13.991793 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504713 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548280 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192706 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191999 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000675 :DIS : CHARGE DISTANCE ( 0.0007571 for atom 1 spin 1) 0.0003981 :BIG check (qbig,qrms,qtot) 0.252D-03 0.345D-03 0.398D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.194D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.514D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.604D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 0.9564 Expected 0.0290 Next 0.0293 All 0.9590 :INFO : Bounds 0.522D-01 0.200D+00 0.341D+01 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 3.915 RED 0.956 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.522D-01 0.293D-01 :DIRP : |BROYD|= 0.200D-04 |PRATT|= 0.113D-03 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.611D-04 |PRATT|= 0.422D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552691 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266643 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.630 0.000 0.000 -145.630 partial forces :FOR003: 3.ATOM 16.391 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.630 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.630000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.391000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE075: 75. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.52117 *10**21 V / m**2 V20 TOT/SRF= 0.45135 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26059 0.00000 0.00000 -0.26059 0.00000 0.00000 0.00000 -0.26059 0.00000 0.00000 -0.26059 0.00000 0.00000 0.00000 0.52117 0.00000 0.00000 0.52117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73068 *10**21 V / m**2 V20 TOT/SRF= -4.09689 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36534 0.00000 0.00000 2.36534 0.00000 0.00000 0.00000 2.36534 0.00000 0.00000 2.36534 0.00000 0.00000 0.00000 -4.73068 0.00000 0.00000 -4.73068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.343 0.000 0.000 -694.343 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.390 0.000 0.000 -16.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061192E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544920E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544920E-02 :DEN : DENSITY INTEGRALS = -5974.752139 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36827 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67544 v5,v5c,v5x 0.00278 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505196 -3.5505196 -3.5425425 -3.5425425 -3.5410833 :EIG00006: -3.5392739 -2.9736958 -2.9733281 -2.1787516 -2.1786992 :EIG00011: -2.1781649 -2.1780103 -2.1772345 -2.1772345 -2.1771023 :EIG00016: -2.1771023 -2.1761147 -2.1760773 -0.4963107 -0.3971057 :EIG00021: -0.0042748 0.0928408 0.1388902 0.1388902 0.1747703 :EIG00026: 0.2345523 0.2345523 0.2746747 0.2941635 0.3494013 :EIG00031: 0.3573129 0.3573129 0.3963429 0.4764274 0.5779332 :EIG00036: 0.5779332 0.6146069 0.7296457 0.7630232 0.8250458 :EIG00041: 0.8250458 0.8257765 0.9270628 1.0974804 1.1368341 :EIG00046: 1.1368341 1.1624410 1.2066309 1.2195392 1.2195392 :EIG00051: 1.3338690 1.3739714 1.5009998 1.5082184 1.5082184 :EIG00056: 1.6336757 1.6336757 1.6419671 1.7083011 1.7083011 :EIG00061: 1.7564186 1.7744678 1.8146037 1.9697795 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125078 0.178391 2.00000000 :BAN00025: 25 0.140706 0.207382 2.00000000 :BAN00026: 26 0.181985 0.245641 2.00000000 :BAN00027: 27 0.209217 0.251923 2.00000000 :BAN00028: 28 0.217444 0.298378 2.00000000 :BAN00029: 29 0.223652 0.316560 2.00000000 :BAN00030: 30 0.232009 0.349402 1.95514461 :BAN00031: 31 0.288286 0.366979 1.88912392 :BAN00032: 32 0.288377 0.371013 1.86206546 :BAN00033: 33 0.323788 0.460544 0.18063670 :BAN00034: 34 0.324539 0.484693 0.11302931 :BAN00035: 35 0.404236 0.577933 0.00000000 :BAN00036: 36 0.404260 0.578064 0.00000000 :BAN00037: 37 0.614607 0.792988 0.00000000 :BAN00038: 38 0.626718 0.816521 0.00000000 :BAN00039: 39 0.691295 0.863253 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155640 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.485264 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773912 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619270 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527892457 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443891103 Ry :2S 001: 2S -59.370633914 Ry :2PP001: 2P* -51.072601226 Ry :2P 001: 2P -50.155198878 Ry :3S 001: 3S -6.038124293 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.698 0.000 0.000 548.698 :1S 002: 1S -860.283067628 Ry :2S 002: 2S -108.414996434 Ry :2PP002: 2P* -96.771608702 Ry :2P 002: 2P -94.084316459 Ry :3S 002: 3S -13.171728500 Ry :3PP002: 3P* -9.260674963 Ry :3P 002: 3P -8.891618979 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963086 0.000000 14883.125101 14889.088187 :RTO002: 2 39.159667 0.000000 34991.582696 35030.742363 :RTO003: 3 13.991791 0.000000 0.000000 13.991791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491133 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552691 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007492 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003653 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000657 :DIS : CHARGE DISTANCE ( 0.0007492 for atom 1 spin 1) 0.0003934 :BIG check (qbig,qrms,qtot) 0.250D-03 0.341D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.192D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.509D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.608D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.216D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9903 Expected 0.0293 Next 0.0289 All 0.9901 :INFO : Bounds 0.527D-01 0.200D+00 0.346D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.871 RED 0.990 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.527D-01 0.289D-01 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.112D-03 ANGLE= 44.4 DEGREES :DIRB : |BROYD|= 0.863D-04 |PRATT|= 0.422D-03 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487147 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266644 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.645 0.000 0.000 -145.645 partial forces :FOR003: 3.ATOM 16.390 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.645 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.645000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.390000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE076: 76. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.52088 *10**21 V / m**2 V20 TOT/SRF= 0.45110 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26044 0.00000 0.00000 -0.26044 0.00000 0.00000 0.00000 -0.26044 0.00000 0.00000 -0.26044 0.00000 0.00000 0.00000 0.52088 0.00000 0.00000 0.52088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73080 *10**21 V / m**2 V20 TOT/SRF= -4.09699 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36540 0.00000 0.00000 2.36540 0.00000 0.00000 0.00000 2.36540 0.00000 0.00000 2.36540 0.00000 0.00000 0.00000 -4.73080 0.00000 0.00000 -4.73080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.395 0.000 0.000 -694.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.388 0.000 0.000 -16.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387846E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387846E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061107E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061107E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544948E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544948E-02 :DEN : DENSITY INTEGRALS = -5974.752132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36827 -0.60057 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505204 -3.5505204 -3.5425433 -3.5425433 -3.5410826 :EIG00006: -3.5392732 -2.9736942 -2.9733266 -2.1787520 -2.1786996 :EIG00011: -2.1781653 -2.1780107 -2.1772349 -2.1772349 -2.1771027 :EIG00016: -2.1771027 -2.1761150 -2.1760777 -0.4963115 -0.3971060 :EIG00021: -0.0042750 0.0928392 0.1388894 0.1388894 0.1747684 :EIG00026: 0.2345517 0.2345517 0.2746749 0.2941633 0.3493998 :EIG00031: 0.3573125 0.3573125 0.3963417 0.4764276 0.5779335 :EIG00036: 0.5779335 0.6146066 0.7296446 0.7630233 0.8250457 :EIG00041: 0.8250457 0.8257764 0.9270630 1.0974815 1.1368339 :EIG00046: 1.1368339 1.1624414 1.2066313 1.2195393 1.2195393 :EIG00051: 1.3338693 1.3739709 1.5009994 1.5082187 1.5082187 :EIG00056: 1.6336758 1.6336758 1.6419654 1.7083006 1.7083006 :EIG00061: 1.7564188 1.7744671 1.8146037 1.9697804 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125077 0.178391 2.00000000 :BAN00025: 25 0.140706 0.207382 2.00000000 :BAN00026: 26 0.181984 0.245640 2.00000000 :BAN00027: 27 0.209216 0.251921 2.00000000 :BAN00028: 28 0.217443 0.298377 2.00000000 :BAN00029: 29 0.223651 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349401 1.95514254 :BAN00031: 31 0.288285 0.366979 1.88913030 :BAN00032: 32 0.288376 0.371012 1.86206750 :BAN00033: 33 0.323788 0.460544 0.18063132 :BAN00034: 34 0.324539 0.484693 0.11302834 :BAN00035: 35 0.404236 0.577934 0.00000000 :BAN00036: 36 0.404260 0.578065 0.00000000 :BAN00037: 37 0.614607 0.792988 0.00000000 :BAN00038: 38 0.626719 0.816520 0.00000000 :BAN00039: 39 0.691296 0.863252 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155646 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.485709 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773919 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527918511 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443887351 Ry :2S 001: 2S -59.370631237 Ry :2PP001: 2P* -51.072598375 Ry :2P 001: 2P -50.155196043 Ry :3S 001: 3S -6.038124413 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.722 0.000 0.000 548.722 :1S 002: 1S -860.283069508 Ry :2S 002: 2S -108.414998126 Ry :2PP002: 2P* -96.771610450 Ry :2P 002: 2P -94.084318200 Ry :3S 002: 3S -13.171728952 Ry :3PP002: 3P* -9.260675404 Ry :3P 002: 3P -8.891619394 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963107 0.000000 14883.125005 14889.088111 :RTO002: 2 39.159668 0.000000 34991.582617 35030.742285 :RTO003: 3 13.991784 0.000000 0.000000 13.991784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548381 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491111 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487147 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007359 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003600 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000627 :DIS : CHARGE DISTANCE ( 0.0007359 for atom 1 spin 1) 0.0003862 :BIG check (qbig,qrms,qtot) 0.245D-03 0.335D-03 0.386D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.189D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.501D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.612D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.212D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 0.9849 Expected 0.0289 Next 0.0289 All 0.9838 :INFO : Bounds 0.536D-01 0.200D+00 0.346D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 3.828 RED 0.985 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.536D-01 0.289D-01 :DIRP : |BROYD|= 0.125D-04 |PRATT|= 0.111D-03 ANGLE= 51.5 DEGREES :DIRB : |BROYD|= 0.386D-04 |PRATT|= 0.421D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536299 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192029 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.673 0.000 0.000 -145.673 partial forces :FOR003: 3.ATOM 16.388 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.673 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.673000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.388000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE077: 77. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.52075 *10**21 V / m**2 V20 TOT/SRF= 0.45098 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26037 0.00000 0.00000 -0.26037 0.00000 0.00000 0.00000 -0.26037 0.00000 0.00000 -0.26037 0.00000 0.00000 0.00000 0.52075 0.00000 0.00000 0.52075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73093 *10**21 V / m**2 V20 TOT/SRF= -4.09711 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36547 0.00000 0.00000 2.36547 0.00000 0.00000 0.00000 2.36547 0.00000 0.00000 2.36547 0.00000 0.00000 0.00000 -4.73093 0.00000 0.00000 -4.73093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.415 0.000 0.000 -694.415 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.387 0.000 0.000 -16.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387838E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061053E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061053E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544961E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544961E-02 :DEN : DENSITY INTEGRALS = -5974.752159 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36827 -0.60057 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505206 -3.5505206 -3.5425435 -3.5425435 -3.5410822 :EIG00006: -3.5392728 -2.9736940 -2.9733263 -2.1787520 -2.1786996 :EIG00011: -2.1781652 -2.1780106 -2.1772348 -2.1772348 -2.1771026 :EIG00016: -2.1771026 -2.1761149 -2.1760775 -0.4963118 -0.3971062 :EIG00021: -0.0042750 0.0928387 0.1388892 0.1388892 0.1747679 :EIG00026: 0.2345515 0.2345515 0.2746751 0.2941633 0.3493993 :EIG00031: 0.3573124 0.3573124 0.3963414 0.4764277 0.5779337 :EIG00036: 0.5779337 0.6146064 0.7296443 0.7630234 0.8250457 :EIG00041: 0.8250457 0.8257763 0.9270630 1.0974819 1.1368338 :EIG00046: 1.1368338 1.1624415 1.2066315 1.2195393 1.2195393 :EIG00051: 1.3338694 1.3739707 1.5009992 1.5082188 1.5082188 :EIG00056: 1.6336758 1.6336758 1.6419647 1.7083004 1.7083004 :EIG00061: 1.7564189 1.7744668 1.8146038 1.9697807 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125076 0.178391 2.00000000 :BAN00025: 25 0.140706 0.207382 2.00000000 :BAN00026: 26 0.181984 0.245640 2.00000000 :BAN00027: 27 0.209215 0.251921 2.00000000 :BAN00028: 28 0.217443 0.298377 2.00000000 :BAN00029: 29 0.223650 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349400 1.95514187 :BAN00031: 31 0.288285 0.366979 1.88913247 :BAN00032: 32 0.288376 0.371012 1.86206808 :BAN00033: 33 0.323788 0.460544 0.18062951 :BAN00034: 34 0.324539 0.484693 0.11302808 :BAN00035: 35 0.404236 0.577934 0.00000000 :BAN00036: 36 0.404260 0.578065 0.00000000 :BAN00037: 37 0.614606 0.792988 0.00000000 :BAN00038: 38 0.626719 0.816520 0.00000000 :BAN00039: 39 0.691296 0.863252 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.485885 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849824 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773912 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527921262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443885625 Ry :2S 001: 2S -59.370630056 Ry :2PP001: 2P* -51.072597112 Ry :2P 001: 2P -50.155194787 Ry :3S 001: 3S -6.038124333 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.733 0.000 0.000 548.733 :1S 002: 1S -860.283069421 Ry :2S 002: 2S -108.414998099 Ry :2PP002: 2P* -96.771610418 Ry :2P 002: 2P -94.084318168 Ry :3S 002: 3S -13.171728850 Ry :3PP002: 3P* -9.260675301 Ry :3P 002: 3P -8.891619290 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963113 0.000000 14883.124959 14889.088072 :RTO002: 2 39.159668 0.000000 34991.582570 35030.742238 :RTO003: 3 13.991783 0.000000 0.000000 13.991783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504661 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491106 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192668 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536299 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192029 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007313 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000618 :DIS : CHARGE DISTANCE ( 0.0007313 for atom 1 spin 1) 0.0003839 :BIG check (qbig,qrms,qtot) 0.244D-03 0.333D-03 0.384D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.188D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.498D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.209D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9939 Expected 0.0289 Next 0.0289 All 0.9932 :INFO : Bounds 0.539D-01 0.200D+00 0.346D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.786 RED 0.994 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.539D-01 0.289D-01 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.110D-03 ANGLE= 46.8 DEGREES :DIRB : |BROYD|= 0.612D-04 |PRATT|= 0.421D-03 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536273 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552659 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.682 0.000 0.000 -145.682 partial forces :FOR003: 3.ATOM 16.387 0.000 0.000 -16.387 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 -145.682 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.387 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 -145.682000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.387000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE078: 78. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.52053 *10**21 V / m**2 V20 TOT/SRF= 0.45080 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26027 0.00000 0.00000 -0.26027 0.00000 0.00000 0.00000 -0.26027 0.00000 0.00000 -0.26027 0.00000 0.00000 0.00000 0.52053 0.00000 0.00000 0.52053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73125 *10**21 V / m**2 V20 TOT/SRF= -4.09738 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36562 0.00000 0.00000 2.36562 0.00000 0.00000 0.00000 2.36562 0.00000 0.00000 2.36562 0.00000 0.00000 0.00000 -4.73125 0.00000 0.00000 -4.73125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.446 0.000 0.000 -694.446 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.385 0.000 0.000 -16.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544980E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544980E-02 :DEN : DENSITY INTEGRALS = -5974.752227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36827 -0.60057 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505208 -3.5505208 -3.5425437 -3.5425437 -3.5410817 :EIG00006: -3.5392723 -2.9736937 -2.9733260 -2.1787515 -2.1786991 :EIG00011: -2.1781647 -2.1780102 -2.1772342 -2.1772342 -2.1771020 :EIG00016: -2.1771020 -2.1761143 -2.1760769 -0.4963122 -0.3971063 :EIG00021: -0.0042750 0.0928379 0.1388888 0.1388888 0.1747670 :EIG00026: 0.2345511 0.2345511 0.2746753 0.2941633 0.3493987 :EIG00031: 0.3573122 0.3573122 0.3963409 0.4764280 0.5779339 :EIG00036: 0.5779339 0.6146062 0.7296437 0.7630234 0.8250457 :EIG00041: 0.8250457 0.8257761 0.9270631 1.0974825 1.1368336 :EIG00046: 1.1368336 1.1624418 1.2066319 1.2195393 1.2195393 :EIG00051: 1.3338695 1.3739703 1.5009991 1.5082191 1.5082191 :EIG00056: 1.6336759 1.6336759 1.6419637 1.7083001 1.7083001 :EIG00061: 1.7564190 1.7744663 1.8146039 1.9697812 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125076 0.178391 2.00000000 :BAN00025: 25 0.140706 0.207382 2.00000000 :BAN00026: 26 0.181983 0.245640 2.00000000 :BAN00027: 27 0.209214 0.251920 2.00000000 :BAN00028: 28 0.217443 0.298377 2.00000000 :BAN00029: 29 0.223649 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349399 1.95514087 :BAN00031: 31 0.288285 0.366978 1.88913565 :BAN00032: 32 0.288376 0.371012 1.86206902 :BAN00033: 33 0.323788 0.460544 0.18062681 :BAN00034: 34 0.324539 0.484693 0.11302764 :BAN00035: 35 0.404236 0.577934 0.00000000 :BAN00036: 36 0.404260 0.578065 0.00000000 :BAN00037: 37 0.614606 0.792988 0.00000000 :BAN00038: 38 0.626719 0.816519 0.00000000 :BAN00039: 39 0.691296 0.863251 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155649 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.486126 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773895 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619266 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527917633 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443883250 Ry :2S 001: 2S -59.370628317 Ry :2PP001: 2P* -51.072595269 Ry :2P 001: 2P -50.155192954 Ry :3S 001: 3S -6.038124212 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.749 0.000 0.000 548.749 :1S 002: 1S -860.283068472 Ry :2S 002: 2S -108.414997340 Ry :2PP002: 2P* -96.771609632 Ry :2P 002: 2P -94.084317386 Ry :3S 002: 3S -13.171728269 Ry :3PP002: 3P* -9.260674723 Ry :3P 002: 3P -8.891618714 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963124 0.000000 14883.124887 14889.088010 :RTO002: 2 39.159665 0.000000 34991.582501 35030.742166 :RTO003: 3 13.991783 0.000000 0.000000 13.991783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548417 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491093 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536273 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552659 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007241 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003561 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DIS : CHARGE DISTANCE ( 0.0007241 for atom 1 spin 1) 0.0003803 :BIG check (qbig,qrms,qtot) 0.241D-03 0.330D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88583 DISTAN 0.186D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.492D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.205D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.9898 Expected 0.0289 Next 0.0291 All 0.9893 :INFO : Bounds 0.545D-01 0.200D+00 0.344D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 3.745 RED 0.990 PRED 0.029 NEXT 0.029 :INFO : DMIXM and Projections 0.545D-01 0.291D-01 :DIRP : |BROYD|= 0.537D-05 |PRATT|= 0.108D-03 ANGLE= 146.7 DEGREES :DIRB : |BROYD|= 0.158D-04 |PRATT|= 0.421D-03 ANGLE= 151.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487166 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.697 0.000 0.000 -145.697 partial forces :FOR003: 3.ATOM 16.385 0.000 0.000 -16.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.697 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.697000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.385000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE079: 79. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.52060 *10**21 V / m**2 V20 TOT/SRF= 0.45085 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26030 0.00000 0.00000 -0.26030 0.00000 0.00000 0.00000 -0.26030 0.00000 0.00000 -0.26030 0.00000 0.00000 0.00000 0.52060 0.00000 0.00000 0.52060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73114 *10**21 V / m**2 V20 TOT/SRF= -4.09729 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36557 0.00000 0.00000 2.36557 0.00000 0.00000 0.00000 2.36557 0.00000 0.00000 2.36557 0.00000 0.00000 0.00000 -4.73114 0.00000 0.00000 -4.73114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.438 0.000 0.000 -694.438 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.386 0.000 0.000 -16.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544975E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544975E-02 :DEN : DENSITY INTEGRALS = -5974.752205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36827 -0.60057 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505207 -3.5505207 -3.5425436 -3.5425436 -3.5410818 :EIG00006: -3.5392724 -2.9736938 -2.9733261 -2.1787517 -2.1786993 :EIG00011: -2.1781650 -2.1780104 -2.1772345 -2.1772345 -2.1771023 :EIG00016: -2.1771023 -2.1761146 -2.1760772 -0.4963121 -0.3971063 :EIG00021: -0.0042750 0.0928381 0.1388889 0.1388889 0.1747673 :EIG00026: 0.2345512 0.2345512 0.2746752 0.2941634 0.3493989 :EIG00031: 0.3573123 0.3573123 0.3963411 0.4764279 0.5779338 :EIG00036: 0.5779338 0.6146063 0.7296438 0.7630234 0.8250457 :EIG00041: 0.8250457 0.8257762 0.9270631 1.0974823 1.1368337 :EIG00046: 1.1368337 1.1624417 1.2066317 1.2195393 1.2195393 :EIG00051: 1.3338694 1.3739704 1.5009991 1.5082190 1.5082190 :EIG00056: 1.6336759 1.6336759 1.6419640 1.7083002 1.7083002 :EIG00061: 1.7564189 1.7744665 1.8146038 1.9697810 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125076 0.178391 2.00000000 :BAN00025: 25 0.140706 0.207382 2.00000000 :BAN00026: 26 0.181984 0.245640 2.00000000 :BAN00027: 27 0.209215 0.251921 2.00000000 :BAN00028: 28 0.217443 0.298377 2.00000000 :BAN00029: 29 0.223650 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349400 1.95514119 :BAN00031: 31 0.288285 0.366978 1.88913469 :BAN00032: 32 0.288376 0.371012 1.86206866 :BAN00033: 33 0.323788 0.460544 0.18062765 :BAN00034: 34 0.324539 0.484693 0.11302781 :BAN00035: 35 0.404236 0.577934 0.00000000 :BAN00036: 36 0.404260 0.578065 0.00000000 :BAN00037: 37 0.614606 0.792988 0.00000000 :BAN00038: 38 0.626719 0.816520 0.00000000 :BAN00039: 39 0.691296 0.863251 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2163 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.486063 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773898 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619266 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999997 :SUM : SUM OF EIGENVALUES = -94.527920875 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443883737 Ry :2S 001: 2S -59.370628762 Ry :2PP001: 2P* -51.072595727 Ry :2P 001: 2P -50.155193411 Ry :3S 001: 3S -6.038124223 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.745 0.000 0.000 548.745 :1S 002: 1S -860.283068810 Ry :2S 002: 2S -108.414997628 Ry :2PP002: 2P* -96.771609927 Ry :2P 002: 2P -94.084317680 Ry :3S 002: 3S -13.171728523 Ry :3PP002: 3P* -9.260674976 Ry :3P 002: 3P -8.891618966 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963120 0.000000 14883.124905 14889.088025 :RTO002: 2 39.159667 0.000000 34991.582512 35030.742180 :RTO003: 3 13.991783 0.000000 0.000000 13.991783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548395 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192662 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487166 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007265 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0007265 for atom 1 spin 1) 0.0003816 :BIG check (qbig,qrms,qtot) 0.242D-03 0.331D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88583 DISTAN 0.187D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.494D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.202D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 1.0035 Expected 0.0291 Next 0.0272 All 1.0030 :INFO : Bounds 0.544D-01 0.200D+00 0.367D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 1.003 PRED 0.029 NEXT 0.027 :INFO : DMIXM and Projections 0.544D-01 0.272D-01 :DIRP : |BROYD|= 0.345D-04 |PRATT|= 0.107D-03 ANGLE= 149.3 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.420D-03 ANGLE= 153.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192032 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.693 0.000 0.000 -145.693 partial forces :FOR003: 3.ATOM 16.386 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.693 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.386000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE080: 80. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.52098 *10**21 V / m**2 V20 TOT/SRF= 0.45119 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26049 0.00000 0.00000 -0.26049 0.00000 0.00000 0.00000 -0.26049 0.00000 0.00000 -0.26049 0.00000 0.00000 0.00000 0.52098 0.00000 0.00000 0.52098 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73048 *10**21 V / m**2 V20 TOT/SRF= -4.09672 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36524 0.00000 0.00000 2.36524 0.00000 0.00000 0.00000 2.36524 0.00000 0.00000 2.36524 0.00000 0.00000 0.00000 -4.73048 0.00000 0.00000 -4.73048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.387 0.000 0.000 -694.387 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.390 0.000 0.000 -16.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387791E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387791E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061113E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061113E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544942E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544942E-02 :DEN : DENSITY INTEGRALS = -5974.752001 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36827 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505213 -3.5505213 -3.5425443 -3.5425443 -3.5410836 :EIG00006: -3.5392742 -2.9736945 -2.9733268 -2.1787532 -2.1787008 :EIG00011: -2.1781664 -2.1780118 -2.1772361 -2.1772361 -2.1771039 :EIG00016: -2.1771039 -2.1761162 -2.1760789 -0.4963115 -0.3971064 :EIG00021: -0.0042751 0.0928393 0.1388892 0.1388892 0.1747683 :EIG00026: 0.2345515 0.2345515 0.2746742 0.2941628 0.3493992 :EIG00031: 0.3573122 0.3573122 0.3963410 0.4764271 0.5779328 :EIG00036: 0.5779328 0.6146065 0.7296446 0.7630230 0.8250456 :EIG00041: 0.8250456 0.8257763 0.9270627 1.0974809 1.1368340 :EIG00046: 1.1368340 1.1624411 1.2066308 1.2195390 1.2195390 :EIG00051: 1.3338689 1.3739710 1.5009993 1.5082183 1.5082183 :EIG00056: 1.6336757 1.6336757 1.6419660 1.7083008 1.7083008 :EIG00061: 1.7564185 1.7744673 1.8146034 1.9697799 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125077 0.178391 2.00000000 :BAN00025: 25 0.140706 0.207382 2.00000000 :BAN00026: 26 0.181984 0.245640 2.00000000 :BAN00027: 27 0.209215 0.251921 2.00000000 :BAN00028: 28 0.217443 0.298377 2.00000000 :BAN00029: 29 0.223651 0.316560 2.00000000 :BAN00030: 30 0.232009 0.349400 1.95514229 :BAN00031: 31 0.288285 0.366979 1.88913075 :BAN00032: 32 0.288376 0.371012 1.86206689 :BAN00033: 33 0.323787 0.460543 0.18063210 :BAN00034: 34 0.324538 0.484692 0.11302797 :BAN00035: 35 0.404235 0.577933 0.00000000 :BAN00036: 36 0.404260 0.578064 0.00000000 :BAN00037: 37 0.614607 0.792988 0.00000000 :BAN00038: 38 0.626718 0.816520 0.00000000 :BAN00039: 39 0.691295 0.863252 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3558 1.2629 1.2164 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1563 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.485690 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6057 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773920 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130915 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527961302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443888758 Ry :2S 001: 2S -59.370633516 Ry :2PP001: 2P* -51.072600575 Ry :2P 001: 2P -50.155198250 Ry :3S 001: 3S -6.038125521 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.720 0.000 0.000 548.720 :1S 002: 1S -860.283070783 Ry :2S 002: 2S -108.414999295 Ry :2PP002: 2P* -96.771611630 Ry :2P 002: 2P -94.084319378 Ry :3S 002: 3S -13.171730144 Ry :3PP002: 3P* -9.260676595 Ry :3P 002: 3P -8.891620586 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963094 0.000000 14883.125042 14889.088136 :RTO002: 2 39.159682 0.000000 34991.582586 35030.742269 :RTO003: 3 13.991786 0.000000 0.000000 13.991786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491122 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192032 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003635 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000622 :DIS : CHARGE DISTANCE ( 0.0007458 for atom 1 spin 1) 0.0003905 :BIG check (qbig,qrms,qtot) 0.249D-03 0.340D-03 0.391D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88583 DISTAN 0.191D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.506D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.225D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 1.0230 Expected 0.0272 Next 0.1200 All 1.0245 :INFO : Bounds 0.531D-01 0.200D+00 0.833D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.750 RED 1.023 PRED 0.027 NEXT 0.120 :INFO : DMIXM and Projections 0.531D-01 0.120D+00 :DIRP : |BROYD|= 0.150D-02 |PRATT|= 0.108D-03 ANGLE= 32.4 DEGREES :DIRB : |BROYD|= 0.475D-02 |PRATT|= 0.421D-03 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533513 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489150 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.667 0.000 0.000 -145.667 partial forces :FOR003: 3.ATOM 16.390 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.667 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.390000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE081: 81. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34404E+00 :EFG001: EFG = 0.49940 *10**21 V / m**2 V20 TOT/SRF= 0.43250 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24970 0.00000 0.00000 -0.24970 0.00000 0.00000 0.00000 -0.24970 0.00000 0.00000 -0.24970 0.00000 0.00000 0.00000 0.49940 0.00000 0.00000 0.49940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.75230 *10**21 V / m**2 V20 TOT/SRF= -4.11561 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37615 0.00000 0.00000 2.37615 0.00000 0.00000 0.00000 2.37615 0.00000 0.00000 2.37615 0.00000 0.00000 0.00000 -4.75230 0.00000 0.00000 -4.75230 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11037 *10**21 V / m**2 V20 TOT/SRF= -0.09558 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11037 0.00000 0.00000 -0.11037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.518 0.000 0.000 -696.518 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.238 0.000 0.000 -16.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055416E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546435E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546435E-02 :DEN : DENSITY INTEGRALS = -5974.758983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07480 0.54089 -0.46609 v5,v5c,v5x -1.36842 -0.60077 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67543 v5,v5c,v5x 0.00275 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505420 -3.5505420 -3.5425638 -3.5425638 -3.5410266 :EIG00006: -3.5392169 -2.9736552 -2.9732875 -2.1786859 -2.1786335 :EIG00011: -2.1780988 -2.1779442 -2.1771636 -2.1771636 -2.1770314 :EIG00016: -2.1770314 -2.1760422 -2.1760049 -0.4963376 -0.3971033 :EIG00021: -0.0042765 0.0927653 0.1388625 0.1388625 0.1746876 :EIG00026: 0.2345327 0.2345327 0.2746998 0.2941694 0.3493402 :EIG00031: 0.3573013 0.3573013 0.3962966 0.4764545 0.5779661 :EIG00036: 0.5779661 0.6145945 0.7295973 0.7630358 0.8250437 :EIG00041: 0.8250437 0.8257737 0.9270759 1.0975370 1.1368187 :EIG00046: 1.1368187 1.1624621 1.2066682 1.2195502 1.2195502 :EIG00051: 1.3338900 1.3739497 1.5009836 1.5082446 1.5082446 :EIG00056: 1.6336818 1.6336818 1.6418761 1.7082687 1.7082687 :EIG00061: 1.7564361 1.7744310 1.8146112 1.9698281 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125020 0.178378 2.00000000 :BAN00025: 25 0.140696 0.207394 2.00000000 :BAN00026: 26 0.181956 0.245616 2.00000000 :BAN00027: 27 0.209143 0.251869 2.00000000 :BAN00028: 28 0.217415 0.298376 2.00000000 :BAN00029: 29 0.223585 0.316571 2.00000000 :BAN00030: 30 0.231961 0.349341 1.95504308 :BAN00031: 31 0.288255 0.366960 1.88944431 :BAN00032: 32 0.288337 0.370989 1.86216722 :BAN00033: 33 0.323782 0.460556 0.18035902 :BAN00034: 34 0.324534 0.484701 0.11298637 :BAN00035: 35 0.404244 0.577966 0.00000000 :BAN00036: 36 0.404269 0.578096 0.00000000 :BAN00037: 37 0.614595 0.792996 0.00000000 :BAN00038: 38 0.626752 0.816493 0.00000000 :BAN00039: 39 0.691314 0.863213 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43080 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155906 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2268 0.0302 2.1448 4.3350 0.0000 1.3557 1.2633 1.2164 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4139 0.1356 6.1564 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.509241 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849656 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5281 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0907 0.1239 1.6055 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.773554 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619189 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130935 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526990195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5439913621 = 26.1660388544 sum_i Sigma_oo(i)*n(i)/2= 81.8218130468 *n/2= 81.8177477023 :EORB -0.628230649674 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443713285 Ry :2S 001: 2S -59.370478698 Ry :2PP001: 2P* -51.072440841 Ry :2P 001: 2P -50.155038995 Ry :3S 001: 3S -6.038109444 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.738 0.000 0.000 549.738 :1S 002: 1S -860.282987079 Ry :2S 002: 2S -108.414927829 Ry :2PP002: 2P* -96.771538844 Ry :2P 002: 2P -94.084246777 Ry :3S 002: 3S -13.171656749 Ry :3PP002: 3P* -9.260603305 Ry :3P 002: 3P -8.891547236 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964232 0.000000 14883.119434 14889.083666 :RTO002: 2 39.158869 0.000000 34991.578842 35030.737712 :RTO003: 3 13.991647 0.000000 0.000000 13.991647 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550982 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533513 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489150 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000737 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000307 :DIS : CHARGE DISTANCE ( 0.0000737 for atom 1 spin 1) 0.0000462 :BIG check (qbig,qrms,qtot) 0.246D-04 0.355D-04 0.462D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88571 DISTAN 0.484D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.647D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.202D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.2007 Expected 0.1200 Next 0.9625 All 0.1387 :INFO : Bounds 0.106D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.562 RED 0.201 PRED 0.120 NEXT 0.962 :INFO : DMIXM and Projections 0.104D+00 0.962D+00 :DIRP : |BROYD|= 0.586D-04 |PRATT|= 0.511D-04 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.130D-03 |PRATT|= 0.114D-03 ANGLE= 13.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533738 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192186 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.780 0.000 0.000 -146.780 partial forces :FOR003: 3.ATOM 16.238 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.780 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.780000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.238000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE082: 82. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34404E+00 :EFG001: EFG = 0.49818 *10**21 V / m**2 V20 TOT/SRF= 0.43144 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24909 0.00000 0.00000 -0.24909 0.00000 0.00000 0.00000 -0.24909 0.00000 0.00000 -0.24909 0.00000 0.00000 0.00000 0.49818 0.00000 0.00000 0.49818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.75137 *10**21 V / m**2 V20 TOT/SRF= -4.11481 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37568 0.00000 0.00000 2.37568 0.00000 0.00000 0.00000 2.37568 0.00000 0.00000 2.37568 0.00000 0.00000 0.00000 -4.75137 0.00000 0.00000 -4.75137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11036 *10**21 V / m**2 V20 TOT/SRF= -0.09558 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11036 0.00000 0.00000 -0.11036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.448 0.000 0.000 -696.448 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.238 0.000 0.000 -16.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388512E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388512E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546356E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546356E-02 :DEN : DENSITY INTEGRALS = -5974.758659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07480 0.54089 -0.46610 v5,v5c,v5x -1.36843 -0.60078 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67543 v5,v5c,v5x 0.00275 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505540 -3.5505540 -3.5425760 -3.5425760 -3.5410352 :EIG00006: -3.5392255 -2.9736539 -2.9732862 -2.1786800 -2.1786276 :EIG00011: -2.1780929 -2.1779384 -2.1771584 -2.1771584 -2.1770262 :EIG00016: -2.1770262 -2.1760372 -2.1759998 -0.4963358 -0.3971009 :EIG00021: -0.0042772 0.0927602 0.1388589 0.1388589 0.1746786 :EIG00026: 0.2345313 0.2345313 0.2746948 0.2941635 0.3493292 :EIG00031: 0.3572964 0.3572964 0.3962851 0.4764545 0.5779647 :EIG00036: 0.5779647 0.6145959 0.7295944 0.7630352 0.8250435 :EIG00041: 0.8250435 0.8257757 0.9270761 1.0975378 1.1368199 :EIG00046: 1.1368199 1.1624620 1.2066688 1.2195513 1.2195513 :EIG00051: 1.3338909 1.3739520 1.5009834 1.5082448 1.5082448 :EIG00056: 1.6336826 1.6336826 1.6418763 1.7082675 1.7082675 :EIG00061: 1.7564373 1.7744326 1.8146092 1.9698288 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125017 0.178379 2.00000000 :BAN00025: 25 0.140695 0.207390 2.00000000 :BAN00026: 26 0.181954 0.245614 2.00000000 :BAN00027: 27 0.209135 0.251860 2.00000000 :BAN00028: 28 0.217409 0.298369 2.00000000 :BAN00029: 29 0.223580 0.316567 2.00000000 :BAN00030: 30 0.231960 0.349330 1.95503060 :BAN00031: 31 0.288247 0.366955 1.88947634 :BAN00032: 32 0.288329 0.370985 1.86217468 :BAN00033: 33 0.323774 0.460552 0.18034173 :BAN00034: 34 0.324525 0.484699 0.11297664 :BAN00035: 35 0.404236 0.577965 0.00000000 :BAN00036: 36 0.404261 0.578095 0.00000000 :BAN00037: 37 0.614596 0.792996 0.00000000 :BAN00038: 38 0.626751 0.816493 0.00000000 :BAN00039: 39 0.691313 0.863213 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84229 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2276 0.0302 2.1447 4.3349 0.0000 1.3542 1.2648 1.2169 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1355 6.1571 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.608468 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5281 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.770978 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130998 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528645267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443738121 Ry :2S 001: 2S -59.370498091 Ry :2PP001: 2P* -51.072461006 Ry :2P 001: 2P -50.155059089 Ry :3S 001: 3S -6.038120853 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.699 0.000 0.000 549.699 :1S 002: 1S -860.282979392 Ry :2S 002: 2S -108.414920453 Ry :2PP002: 2P* -96.771531390 Ry :2P 002: 2P -94.084239332 Ry :3S 002: 3S -13.171651114 Ry :3PP002: 3P* -9.260597699 Ry :3P 002: 3P -8.891541672 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963806 0.000000 14883.119876 14889.083682 :RTO002: 2 39.156838 0.000000 34991.579265 35030.736103 :RTO003: 3 13.991616 0.000000 0.000000 13.991616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557356 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485839 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533738 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192186 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004259 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001099 :DIS : CHARGE DISTANCE ( 0.0004259 for atom 1 spin 1) 0.0002798 :BIG check (qbig,qrms,qtot) 0.142D-03 0.218D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88575 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.427D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.197D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 5.0948 Expected 0.9625 Next 0.1262 All 6.0365 :INFO : Bounds 0.519D-01 0.200D+00 0.792D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 3.587 RED 5.095 PRED 0.962 NEXT 0.126 :INFO : DMIXM and Projections 0.519D-01 0.126D+00 :DIRP : |BROYD|= 0.690D-04 |PRATT|= 0.740D-04 ANGLE= 43.8 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.344D-03 ANGLE= 50.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533760 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192190 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278036 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.749 0.000 0.000 -146.749 partial forces :FOR003: 3.ATOM 16.238 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.749 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.749000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.238000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE083: 83. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34405E+00 :EFG001: EFG = 0.50028 *10**21 V / m**2 V20 TOT/SRF= 0.43325 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25014 0.00000 0.00000 -0.25014 0.00000 0.00000 0.00000 -0.25014 0.00000 0.00000 -0.25014 0.00000 0.00000 0.00000 0.50028 0.00000 0.00000 0.50028 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.75071 *10**21 V / m**2 V20 TOT/SRF= -4.11424 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37536 0.00000 0.00000 2.37536 0.00000 0.00000 0.00000 2.37536 0.00000 0.00000 2.37536 0.00000 0.00000 0.00000 -4.75071 0.00000 0.00000 -4.75071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11038 *10**21 V / m**2 V20 TOT/SRF= -0.09559 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11038 0.00000 0.00000 -0.11038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.338 0.000 0.000 -696.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.248 0.000 0.000 -16.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388513E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388513E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055836E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055836E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546321E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546321E-02 :DEN : DENSITY INTEGRALS = -5974.758632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07479 0.54088 -0.46609 v5,v5c,v5x -1.36842 -0.60076 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67543 v5,v5c,v5x 0.00276 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505431 -3.5505431 -3.5425650 -3.5425650 -3.5410317 :EIG00006: -3.5392220 -2.9736576 -2.9732899 -2.1786865 -2.1786340 :EIG00011: -2.1780994 -2.1779448 -2.1771648 -2.1771648 -2.1770326 :EIG00016: -2.1770326 -2.1760435 -2.1760062 -0.4963349 -0.3971020 :EIG00021: -0.0042764 0.0927688 0.1388638 0.1388638 0.1746907 :EIG00026: 0.2345342 0.2345342 0.2746974 0.2941680 0.3493416 :EIG00031: 0.3573012 0.3573012 0.3962970 0.4764533 0.5779645 :EIG00036: 0.5779645 0.6145960 0.7296000 0.7630352 0.8250439 :EIG00041: 0.8250439 0.8257749 0.9270754 1.0975339 1.1368202 :EIG00046: 1.1368202 1.1624610 1.2066665 1.2195503 1.2195503 :EIG00051: 1.3338894 1.3739521 1.5009848 1.5082435 1.5082435 :EIG00056: 1.6336819 1.6336819 1.6418818 1.7082704 1.7082704 :EIG00061: 1.7564357 1.7744340 1.8146106 1.9698256 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125023 0.178379 2.00000000 :BAN00025: 25 0.140697 0.207393 2.00000000 :BAN00026: 26 0.181958 0.245618 2.00000000 :BAN00027: 27 0.209146 0.251870 2.00000000 :BAN00028: 28 0.217415 0.298375 2.00000000 :BAN00029: 29 0.223587 0.316570 2.00000000 :BAN00030: 30 0.231964 0.349342 1.95504574 :BAN00031: 31 0.288255 0.366960 1.88943186 :BAN00032: 32 0.288338 0.370990 1.86216222 :BAN00033: 33 0.323781 0.460555 0.18037030 :BAN00034: 34 0.324532 0.484701 0.11298626 :BAN00035: 35 0.404242 0.577964 0.00000000 :BAN00036: 36 0.404267 0.578095 0.00000000 :BAN00037: 37 0.614596 0.792996 0.00000000 :BAN00038: 38 0.626750 0.816495 0.00000000 :BAN00039: 39 0.691313 0.863215 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156478 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2275 0.0302 2.1447 4.3349 0.0000 1.3542 1.2648 1.2168 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1355 6.1570 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.606304 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849326 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.770950 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130999 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528559591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443730870 Ry :2S 001: 2S -59.370492309 Ry :2PP001: 2P* -51.072455102 Ry :2P 001: 2P -50.155053196 Ry :3S 001: 3S -6.038112612 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.647 0.000 0.000 549.647 :1S 002: 1S -860.282987412 Ry :2S 002: 2S -108.414927709 Ry :2PP002: 2P* -96.771538745 Ry :2P 002: 2P -94.084246675 Ry :3S 002: 3S -13.171657756 Ry :3PP002: 3P* -9.260604322 Ry :3P 002: 3P -8.891548280 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963732 0.000000 14883.119938 14889.083670 :RTO002: 2 39.156927 0.000000 34991.579273 35030.736200 :RTO003: 3 13.991633 0.000000 0.000000 13.991633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556698 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486127 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533760 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192190 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003786 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002675 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000992 :DIS : CHARGE DISTANCE ( 0.0003786 for atom 1 spin 1) 0.0002485 :BIG check (qbig,qrms,qtot) 0.126D-03 0.194D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88574 DISTAN 0.129D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.399D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.9323 Expected 0.1262 Next 0.1225 All 0.9350 :INFO : Bounds 0.556D-01 0.200D+00 0.816D+00 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 3.613 RED 0.932 PRED 0.126 NEXT 0.122 :INFO : DMIXM and Projections 0.556D-01 0.122D+00 :DIRP : |BROYD|= 0.624D-04 |PRATT|= 0.741D-04 ANGLE= 134.9 DEGREES :DIRB : |BROYD|= 0.218D-03 |PRATT|= 0.344D-03 ANGLE= 128.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489147 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192184 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278023 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.691 0.000 0.000 -146.691 partial forces :FOR003: 3.ATOM 16.248 0.000 0.000 -16.248 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.691 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.248 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.691000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.248000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE084: 84. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34404E+00 :EFG001: EFG = 0.49830 *10**21 V / m**2 V20 TOT/SRF= 0.43154 -0.00891 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24915 0.00000 0.00000 -0.24915 0.00000 0.00000 0.00000 -0.24915 0.00000 0.00000 -0.24915 0.00000 0.00000 0.00000 0.49830 0.00000 0.00000 0.49830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.75134 *10**21 V / m**2 V20 TOT/SRF= -4.11478 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37567 0.00000 0.00000 2.37567 0.00000 0.00000 0.00000 2.37567 0.00000 0.00000 2.37567 0.00000 0.00000 0.00000 -4.75134 0.00000 0.00000 -4.75134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11037 *10**21 V / m**2 V20 TOT/SRF= -0.09558 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11037 0.00000 0.00000 -0.11037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.418 0.000 0.000 -696.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.240 0.000 0.000 -16.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546359E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546359E-02 :DEN : DENSITY INTEGRALS = -5974.758798 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07480 0.54089 -0.46610 v5,v5c,v5x -1.36843 -0.60078 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67543 v5,v5c,v5x 0.00275 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505499 -3.5505499 -3.5425718 -3.5425718 -3.5410314 :EIG00006: -3.5392217 -2.9736550 -2.9732873 -2.1786813 -2.1786289 :EIG00011: -2.1780942 -2.1779396 -2.1771596 -2.1771596 -2.1770274 :EIG00016: -2.1770274 -2.1760384 -2.1760010 -0.4963356 -0.3971010 :EIG00021: -0.0042768 0.0927625 0.1388611 0.1388611 0.1746822 :EIG00026: 0.2345326 0.2345326 0.2746970 0.2941665 0.3493332 :EIG00031: 0.3572987 0.3572987 0.3962891 0.4764545 0.5779655 :EIG00036: 0.5779655 0.6145959 0.7295961 0.7630359 0.8250436 :EIG00041: 0.8250436 0.8257758 0.9270762 1.0975370 1.1368199 :EIG00046: 1.1368199 1.1624620 1.2066685 1.2195512 1.2195512 :EIG00051: 1.3338907 1.3739519 1.5009837 1.5082447 1.5082447 :EIG00056: 1.6336824 1.6336824 1.6418775 1.7082683 1.7082683 :EIG00061: 1.7564373 1.7744330 1.8146099 1.9698282 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125019 0.178379 2.00000000 :BAN00025: 25 0.140696 0.207392 2.00000000 :BAN00026: 26 0.181955 0.245615 2.00000000 :BAN00027: 27 0.209138 0.251864 2.00000000 :BAN00028: 28 0.217411 0.298373 2.00000000 :BAN00029: 29 0.223583 0.316569 2.00000000 :BAN00030: 30 0.231961 0.349334 1.95503438 :BAN00031: 31 0.288250 0.366958 1.88946708 :BAN00032: 32 0.288332 0.370987 1.86217158 :BAN00033: 33 0.323777 0.460554 0.18034692 :BAN00034: 34 0.324529 0.484700 0.11298004 :BAN00035: 35 0.404239 0.577966 0.00000000 :BAN00036: 36 0.404264 0.578096 0.00000000 :BAN00037: 37 0.614596 0.792996 0.00000000 :BAN00038: 38 0.626751 0.816493 0.00000000 :BAN00039: 39 0.691314 0.863214 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156518 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2276 0.0302 2.1447 4.3349 0.0000 1.3542 1.2648 1.2169 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1355 6.1571 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.608399 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849307 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5281 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.770984 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619102 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130999 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528575458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443732185 Ry :2S 001: 2S -59.370492743 Ry :2PP001: 2P* -51.072455569 Ry :2P 001: 2P -50.155053661 Ry :3S 001: 3S -6.038116729 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.683 0.000 0.000 549.683 :1S 002: 1S -860.282981080 Ry :2S 002: 2S -108.414922003 Ry :2PP002: 2P* -96.771532961 Ry :2P 002: 2P -94.084240901 Ry :3S 002: 3S -13.171652418 Ry :3PP002: 3P* -9.260598997 Ry :3P 002: 3P -8.891542965 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963793 0.000000 14883.119845 14889.083639 :RTO002: 2 39.156859 0.000000 34991.579256 35030.736115 :RTO003: 3 13.991622 0.000000 0.000000 13.991622 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485935 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191022 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489147 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192184 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002937 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001059 :DIS : CHARGE DISTANCE ( 0.0004138 for atom 1 spin 1) 0.0002711 :BIG check (qbig,qrms,qtot) 0.138D-03 0.212D-03 0.271D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88575 DISTAN 0.138D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.421D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.190D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 1.0587 Expected 0.1225 Next 0.0832 All 1.0545 :INFO : Bounds 0.527D-01 0.200D+00 0.120D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 1.059 PRED 0.122 NEXT 0.083 :INFO : DMIXM and Projections 0.527D-01 0.832D-01 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.752D-04 ANGLE= 120.9 DEGREES :DIRB : |BROYD|= 0.729D-03 |PRATT|= 0.344D-03 ANGLE= 145.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534066 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551622 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489293 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278031 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.735 0.000 0.000 -146.735 partial forces :FOR003: 3.ATOM 16.240 0.000 0.000 -16.240 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 -146.735 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.240 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 -146.735000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.240000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE085: 85. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34403E+00 :EFG001: EFG = 0.48660 *10**21 V / m**2 V20 TOT/SRF= 0.42141 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24330 0.00000 0.00000 -0.24330 0.00000 0.00000 0.00000 -0.24330 0.00000 0.00000 -0.24330 0.00000 0.00000 0.00000 0.48660 0.00000 0.00000 0.48660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74999 *10**21 V / m**2 V20 TOT/SRF= -4.11361 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37500 0.00000 0.00000 2.37500 0.00000 0.00000 0.00000 2.37500 0.00000 0.00000 2.37500 0.00000 0.00000 0.00000 -4.74999 0.00000 0.00000 -4.74999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51438E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.260 0.000 0.000 -696.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.236 0.000 0.000 -16.236 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055624E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055624E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546258E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546258E-02 :DEN : DENSITY INTEGRALS = -5974.759419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07480 0.54090 -0.46610 v5,v5c,v5x -1.36847 -0.60082 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67543 v5,v5c,v5x 0.00275 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505715 -3.5505715 -3.5425935 -3.5425935 -3.5410103 :EIG00006: -3.5392005 -2.9736521 -2.9732844 -2.1786653 -2.1786128 :EIG00011: -2.1780782 -2.1779236 -2.1771452 -2.1771452 -2.1770130 :EIG00016: -2.1770130 -2.1760245 -2.1759871 -0.4963323 -0.3970941 :EIG00021: -0.0042773 0.0927457 0.1388632 0.1388632 0.1746574 :EIG00026: 0.2345358 0.2345358 0.2747071 0.2941777 0.3493065 :EIG00031: 0.3573001 0.3573001 0.3962626 0.4764566 0.5779733 :EIG00036: 0.5779733 0.6145988 0.7295885 0.7630444 0.8250413 :EIG00041: 0.8250413 0.8257872 0.9270803 1.0975416 1.1368223 :EIG00046: 1.1368223 1.1624658 1.2066727 1.2195556 1.2195556 :EIG00051: 1.3338954 1.3739571 1.5009814 1.5082466 1.5082466 :EIG00056: 1.6336845 1.6336845 1.6418755 1.7082660 1.7082660 :EIG00061: 1.7564467 1.7744398 1.8146066 1.9698331 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125009 0.178383 2.00000000 :BAN00025: 25 0.140701 0.207394 2.00000000 :BAN00026: 26 0.181953 0.245618 2.00000000 :BAN00027: 27 0.209118 0.251849 2.00000000 :BAN00028: 28 0.217409 0.298380 2.00000000 :BAN00029: 29 0.223581 0.316577 2.00000000 :BAN00030: 30 0.231955 0.349307 1.95498516 :BAN00031: 31 0.288246 0.366959 1.88961817 :BAN00032: 32 0.288323 0.370988 1.86219390 :BAN00033: 33 0.323779 0.460556 0.18024280 :BAN00034: 34 0.324530 0.484698 0.11295997 :BAN00035: 35 0.404237 0.577973 0.00000000 :BAN00036: 36 0.404262 0.578104 0.00000000 :BAN00037: 37 0.614599 0.793000 0.00000000 :BAN00038: 38 0.626755 0.816492 0.00000000 :BAN00039: 39 0.691318 0.863213 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84228 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2276 0.0302 2.1447 4.3350 0.0000 1.3541 1.2650 1.2169 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1355 6.1571 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.621274 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849263 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5281 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6051 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.771499 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619091 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131003 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528415936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443744493 Ry :2S 001: 2S -59.370495858 Ry :2PP001: 2P* -51.072459688 Ry :2P 001: 2P -50.155057694 Ry :3S 001: 3S -6.038123672 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.580 0.000 0.000 549.580 :1S 002: 1S -860.282963642 Ry :2S 002: 2S -108.414905268 Ry :2PP002: 2P* -96.771516123 Ry :2P 002: 2P -94.084224076 Ry :3S 002: 3S -13.171637094 Ry :3PP002: 3P* -9.260583716 Ry :3P 002: 3P -8.891527727 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963905 0.000000 14883.120458 14889.084363 :RTO002: 2 39.156673 0.000000 34991.580228 35030.736901 :RTO003: 3 13.991608 0.000000 0.000000 13.991608 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485501 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190912 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534066 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551622 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489293 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001053 :DIS : CHARGE DISTANCE ( 0.0004804 for atom 1 spin 1) 0.0003102 :BIG check (qbig,qrms,qtot) 0.160D-03 0.245D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88583 DISTAN 0.158D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.505D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.188D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 1.1729 Expected 0.0832 Next 0.0703 All 1.1957 :INFO : Bounds 0.441D-01 0.200D+00 0.142D+01 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 3.670 RED 1.173 PRED 0.083 NEXT 0.070 :INFO : DMIXM and Projections 0.441D-01 0.703D-01 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.728D-04 ANGLE= 150.8 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.345D-03 ANGLE= 146.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534083 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192052 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.680 0.000 0.000 -146.680 partial forces :FOR003: 3.ATOM 16.236 0.000 0.000 -16.236 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 -146.680 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.236 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 -146.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.236000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE086: 86. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34403E+00 :EFG001: EFG = 0.48525 *10**21 V / m**2 V20 TOT/SRF= 0.42024 -0.00898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24263 0.00000 0.00000 -0.24263 0.00000 0.00000 0.00000 -0.24263 0.00000 0.00000 -0.24263 0.00000 0.00000 0.00000 0.48525 0.00000 0.00000 0.48525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74997 *10**21 V / m**2 V20 TOT/SRF= -4.11359 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37498 0.00000 0.00000 2.37498 0.00000 0.00000 0.00000 2.37498 0.00000 0.00000 2.37498 0.00000 0.00000 0.00000 -4.74997 0.00000 0.00000 -4.74997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51438E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.304 0.000 0.000 -696.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.233 0.000 0.000 -16.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546253E-02 :DEN : DENSITY INTEGRALS = -5974.759413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54091 -0.60083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07481 0.54091 -0.46610 v5,v5c,v5x -1.36848 -0.60083 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67543 v5,v5c,v5x 0.00275 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505746 -3.5505746 -3.5425965 -3.5425965 -3.5410078 :EIG00006: -3.5391980 -2.9736509 -2.9732832 -2.1786649 -2.1786125 :EIG00011: -2.1780779 -2.1779233 -2.1771449 -2.1771449 -2.1770127 :EIG00016: -2.1770127 -2.1760242 -2.1759868 -0.4963328 -0.3970941 :EIG00021: -0.0042775 0.0927429 0.1388627 0.1388627 0.1746535 :EIG00026: 0.2345354 0.2345354 0.2747082 0.2941787 0.3493026 :EIG00031: 0.3572998 0.3572998 0.3962588 0.4764568 0.5779738 :EIG00036: 0.5779738 0.6145986 0.7295869 0.7630452 0.8250410 :EIG00041: 0.8250410 0.8257880 0.9270807 1.0975428 1.1368224 :EIG00046: 1.1368224 1.1624664 1.2066733 1.2195558 1.2195558 :EIG00051: 1.3338957 1.3739569 1.5009809 1.5082468 1.5082468 :EIG00056: 1.6336847 1.6336847 1.6418743 1.7082654 1.7082654 :EIG00061: 1.7564477 1.7744399 1.8146062 1.9698341 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125007 0.178382 2.00000000 :BAN00025: 25 0.140701 0.207394 2.00000000 :BAN00026: 26 0.181952 0.245617 2.00000000 :BAN00027: 27 0.209115 0.251846 2.00000000 :BAN00028: 28 0.217408 0.298380 2.00000000 :BAN00029: 29 0.223581 0.316578 2.00000000 :BAN00030: 30 0.231954 0.349303 1.95497977 :BAN00031: 31 0.288245 0.366958 1.88964161 :BAN00032: 32 0.288321 0.370987 1.86220012 :BAN00033: 33 0.323778 0.460556 0.18023125 :BAN00034: 34 0.324530 0.484697 0.11295839 :BAN00035: 35 0.404236 0.577974 0.00000000 :BAN00036: 36 0.404261 0.578104 0.00000000 :BAN00037: 37 0.614599 0.793000 0.00000000 :BAN00038: 38 0.626756 0.816491 0.00000000 :BAN00039: 39 0.691319 0.863213 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84228 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156607 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2276 0.0302 2.1447 4.3350 0.0000 1.3541 1.2650 1.2169 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1355 6.1571 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.622939 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849259 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5281 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6051 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.771516 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619088 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131003 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528445459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443742845 Ry :2S 001: 2S -59.370494785 Ry :2PP001: 2P* -51.072458511 Ry :2P 001: 2P -50.155056527 Ry :3S 001: 3S -6.038124779 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.602 0.000 0.000 549.602 :1S 002: 1S -860.282963859 Ry :2S 002: 2S -108.414905431 Ry :2PP002: 2P* -96.771516305 Ry :2P 002: 2P -94.084224256 Ry :3S 002: 3S -13.171636804 Ry :3PP002: 3P* -9.260583423 Ry :3P 002: 3P -8.891527426 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963925 0.000000 14883.120441 14889.084365 :RTO002: 2 39.156671 0.000000 34991.580246 35030.736917 :RTO003: 3 13.991602 0.000000 0.000000 13.991602 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485459 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534083 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192052 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004911 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001078 :DIS : CHARGE DISTANCE ( 0.0004911 for atom 1 spin 1) 0.0003163 :BIG check (qbig,qrms,qtot) 0.164D-03 0.250D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.516D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.186D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.0215 Expected 0.0703 Next 0.0618 All 1.0229 :INFO : Bounds 0.431D-01 0.200D+00 0.162D+01 0.431D-01 :DIRM : MEMORY 8/8 RESCALE 3.705 RED 1.021 PRED 0.070 NEXT 0.062 :INFO : DMIXM and Projections 0.431D-01 0.618D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.733D-04 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.888D-03 |PRATT|= 0.345D-03 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551795 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192010 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278050 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.702 0.000 0.000 -146.702 partial forces :FOR003: 3.ATOM 16.233 0.000 0.000 -16.233 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.702 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.233 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.702000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.233000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE087: 87. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.49532 *10**21 V / m**2 V20 TOT/SRF= 0.42896 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24766 0.00000 0.00000 -0.24766 0.00000 0.00000 0.00000 -0.24766 0.00000 0.00000 -0.24766 0.00000 0.00000 0.00000 0.49532 0.00000 0.00000 0.49532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74947 *10**21 V / m**2 V20 TOT/SRF= -4.11316 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37474 0.00000 0.00000 2.37474 0.00000 0.00000 0.00000 2.37474 0.00000 0.00000 2.37474 0.00000 0.00000 0.00000 -4.74947 0.00000 0.00000 -4.74947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.800 0.000 0.000 -695.800 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.263 0.000 0.000 -16.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546251E-02 :DEN : DENSITY INTEGRALS = -5974.759613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07478 0.54088 -0.46610 v5,v5c,v5x -1.36843 -0.60078 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505468 -3.5505468 -3.5425688 -3.5425688 -3.5410232 :EIG00006: -3.5392135 -2.9736627 -2.9732950 -2.1786667 -2.1786143 :EIG00011: -2.1780796 -2.1779250 -2.1771467 -2.1771467 -2.1770145 :EIG00016: -2.1770145 -2.1760260 -2.1759887 -0.4963264 -0.3970924 :EIG00021: -0.0042755 0.0927679 0.1388706 0.1388706 0.1746883 :EIG00026: 0.2345417 0.2345417 0.2747024 0.2941753 0.3493371 :EIG00031: 0.3573057 0.3573057 0.3962927 0.4764553 0.5779713 :EIG00036: 0.5779713 0.6146010 0.7296029 0.7630401 0.8250435 :EIG00041: 0.8250435 0.8257834 0.9270781 1.0975318 1.1368231 :EIG00046: 1.1368231 1.1624615 1.2066679 1.2195545 1.2195545 :EIG00051: 1.3338935 1.3739597 1.5009858 1.5082450 1.5082450 :EIG00056: 1.6336832 1.6336832 1.6418881 1.7082717 1.7082717 :EIG00061: 1.7564404 1.7744417 1.8146104 1.9698249 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125025 0.178387 2.00000000 :BAN00025: 25 0.140704 0.207396 2.00000000 :BAN00026: 26 0.181963 0.245625 2.00000000 :BAN00027: 27 0.209144 0.251870 2.00000000 :BAN00028: 28 0.217418 0.298381 2.00000000 :BAN00029: 29 0.223591 0.316575 2.00000000 :BAN00030: 30 0.231966 0.349338 1.95503210 :BAN00031: 31 0.288257 0.366965 1.88947752 :BAN00032: 32 0.288339 0.370995 1.86216606 :BAN00033: 33 0.323785 0.460558 0.18034227 :BAN00034: 34 0.324537 0.484702 0.11298205 :BAN00035: 35 0.404243 0.577971 0.00000000 :BAN00036: 36 0.404268 0.578102 0.00000000 :BAN00037: 37 0.614601 0.792999 0.00000000 :BAN00038: 38 0.626751 0.816499 0.00000000 :BAN00039: 39 0.691317 0.863220 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156497 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2275 0.0302 2.1447 4.3349 0.0000 1.3542 1.2648 1.2169 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1355 6.1571 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.610145 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849299 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.771501 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528085438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443758746 Ry :2S 001: 2S -59.370502877 Ry :2PP001: 2P* -51.072467867 Ry :2P 001: 2P -50.155065766 Ry :3S 001: 3S -6.038112443 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.338 0.000 0.000 549.338 :1S 002: 1S -860.282961318 Ry :2S 002: 2S -108.414903107 Ry :2PP002: 2P* -96.771513840 Ry :2P 002: 2P -94.084221808 Ry :3S 002: 3S -13.171638535 Ry :3PP002: 3P* -9.260585184 Ry :3P 002: 3P -8.891529267 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963741 0.000000 14883.120841 14889.084582 :RTO002: 2 39.156674 0.000000 34991.580424 35030.737098 :RTO003: 3 13.991653 0.000000 0.000000 13.991653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501167 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485862 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191158 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551795 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489168 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192010 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000796 :DIS : CHARGE DISTANCE ( 0.0003894 for atom 1 spin 1) 0.0002557 :BIG check (qbig,qrms,qtot) 0.130D-03 0.203D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.419D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.184D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 0.8187 Expected 0.0618 Next 0.0749 All 0.8117 :INFO : Bounds 0.531D-01 0.200D+00 0.134D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.738 RED 0.819 PRED 0.062 NEXT 0.075 :INFO : DMIXM and Projections 0.531D-01 0.749D-01 :DIRP : |BROYD|= 0.336D-04 |PRATT|= 0.753D-04 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.140D-03 |PRATT|= 0.345D-03 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534085 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551820 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278028 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.462 0.000 0.000 -146.462 partial forces :FOR003: 3.ATOM 16.263 0.000 0.000 -16.263 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.462 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.263 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.462000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.263000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE088: 88. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.49676 *10**21 V / m**2 V20 TOT/SRF= 0.43020 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24838 0.00000 0.00000 -0.24838 0.00000 0.00000 0.00000 -0.24838 0.00000 0.00000 -0.24838 0.00000 0.00000 0.00000 0.49676 0.00000 0.00000 0.49676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74927 *10**21 V / m**2 V20 TOT/SRF= -4.11299 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37463 0.00000 0.00000 2.37463 0.00000 0.00000 0.00000 2.37463 0.00000 0.00000 2.37463 0.00000 0.00000 0.00000 -4.74927 0.00000 0.00000 -4.74927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11036 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11036 0.00000 0.00000 -0.11036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.744 0.000 0.000 -695.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.266 0.000 0.000 -16.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056395E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056395E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546233E-02 :DEN : DENSITY INTEGRALS = -5974.759548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60077 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07478 0.54087 -0.46610 v5,v5c,v5x -1.36842 -0.60077 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505432 -3.5505432 -3.5425651 -3.5425651 -3.5410259 :EIG00006: -3.5392162 -2.9736635 -2.9732959 -2.1786680 -2.1786156 :EIG00011: -2.1780809 -2.1779263 -2.1771480 -2.1771480 -2.1770158 :EIG00016: -2.1770158 -2.1760274 -2.1759900 -0.4963257 -0.3970924 :EIG00021: -0.0042753 0.0927713 0.1388715 0.1388715 0.1746930 :EIG00026: 0.2345423 0.2345423 0.2747014 0.2941745 0.3493418 :EIG00031: 0.3573063 0.3573063 0.3962972 0.4764551 0.5779708 :EIG00036: 0.5779708 0.6146013 0.7296050 0.7630393 0.8250440 :EIG00041: 0.8250440 0.8257827 0.9270778 1.0975306 1.1368233 :EIG00046: 1.1368233 1.1624610 1.2066671 1.2195543 1.2195543 :EIG00051: 1.3338933 1.3739601 1.5009864 1.5082448 1.5082448 :EIG00056: 1.6336832 1.6336832 1.6418900 1.7082726 1.7082726 :EIG00061: 1.7564395 1.7744420 1.8146110 1.9698238 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125027 0.178387 2.00000000 :BAN00025: 25 0.140704 0.207396 2.00000000 :BAN00026: 26 0.181964 0.245626 2.00000000 :BAN00027: 27 0.209148 0.251874 2.00000000 :BAN00028: 28 0.217420 0.298381 2.00000000 :BAN00029: 29 0.223592 0.316575 2.00000000 :BAN00030: 30 0.231967 0.349343 1.95503961 :BAN00031: 31 0.288259 0.366966 1.88945495 :BAN00032: 32 0.288341 0.370996 1.86216180 :BAN00033: 33 0.323786 0.460559 0.18035828 :BAN00034: 34 0.324538 0.484703 0.11298536 :BAN00035: 35 0.404244 0.577971 0.00000000 :BAN00036: 36 0.404269 0.578101 0.00000000 :BAN00037: 37 0.614601 0.792999 0.00000000 :BAN00038: 38 0.626751 0.816500 0.00000000 :BAN00039: 39 0.691316 0.863221 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2275 0.0302 2.1447 4.3349 0.0000 1.3542 1.2648 1.2169 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1355 6.1571 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.608245 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849306 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.771503 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619119 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528063182 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443761680 Ry :2S 001: 2S -59.370504460 Ry :2PP001: 2P* -51.072469659 Ry :2P 001: 2P -50.155067539 Ry :3S 001: 3S -6.038111050 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.310 0.000 0.000 549.310 :1S 002: 1S -860.282962931 Ry :2S 002: 2S -108.414904483 Ry :2PP002: 2P* -96.771515242 Ry :2P 002: 2P -94.084223207 Ry :3S 002: 3S -13.171639918 Ry :3PP002: 3P* -9.260586563 Ry :3P 002: 3P -8.891530646 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963716 0.000000 14883.120940 14889.084656 :RTO002: 2 39.156688 0.000000 34991.580524 35030.737212 :RTO003: 3 13.991656 0.000000 0.000000 13.991656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556757 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485923 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534085 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551820 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000763 :DIS : CHARGE DISTANCE ( 0.0003760 for atom 1 spin 1) 0.0002472 :BIG check (qbig,qrms,qtot) 0.125D-03 0.196D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.129D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.404D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9662 Expected 0.0749 Next 0.0320 All 0.9657 :INFO : Bounds 0.550D-01 0.200D+00 0.312D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.771 RED 0.966 PRED 0.075 NEXT 0.032 :INFO : DMIXM and Projections 0.550D-01 0.320D-01 :DIRP : |BROYD|= 0.564D-03 |PRATT|= 0.760D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.226D-02 |PRATT|= 0.345D-03 ANGLE= 31.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534705 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552255 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488437 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278025 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.434 0.000 0.000 -146.434 partial forces :FOR003: 3.ATOM 16.266 0.000 0.000 -16.266 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 -146.434 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.266 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 -146.434000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.266000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE089: 89. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34412E+00 :EFG001: EFG = 0.52033 *10**21 V / m**2 V20 TOT/SRF= 0.45062 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26017 0.00000 0.00000 -0.26017 0.00000 0.00000 0.00000 -0.26017 0.00000 0.00000 -0.26017 0.00000 0.00000 0.00000 0.52033 0.00000 0.00000 0.52033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74546 *10**21 V / m**2 V20 TOT/SRF= -4.10969 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37273 0.00000 0.00000 2.37273 0.00000 0.00000 0.00000 2.37273 0.00000 0.00000 2.37273 0.00000 0.00000 0.00000 -4.74546 0.00000 0.00000 -4.74546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.107 0.000 0.000 -695.107 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.314 0.000 0.000 -16.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058684E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545845E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545845E-02 :DEN : DENSITY INTEGRALS = -5974.757951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07473 0.54082 -0.46610 v5,v5c,v5x -1.36833 -0.60068 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504794 -3.5504794 -3.5425015 -3.5425015 -3.5410657 :EIG00006: -3.5392562 -2.9736719 -2.9733043 -2.1787026 -2.1786502 :EIG00011: -2.1781154 -2.1779608 -2.1771831 -2.1771831 -2.1770509 :EIG00016: -2.1770509 -2.1760630 -2.1760256 -0.4963188 -0.3970970 :EIG00021: -0.0042716 0.0928257 0.1388848 0.1388848 0.1747713 :EIG00026: 0.2345514 0.2345514 0.2746862 0.2941631 0.3494207 :EIG00031: 0.3573175 0.3573175 0.3963747 0.4764504 0.5779614 :EIG00036: 0.5779614 0.6146043 0.7296399 0.7630276 0.8250519 :EIG00041: 0.8250519 0.8257709 0.9270725 1.0975136 1.1368272 :EIG00046: 1.1368272 1.1624534 1.2066547 1.2195508 1.2195508 :EIG00051: 1.3338887 1.3739633 1.5009973 1.5082406 1.5082406 :EIG00056: 1.6336833 1.6336833 1.6419187 1.7082882 1.7082882 :EIG00061: 1.7564253 1.7744456 1.8146226 1.9698085 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125065 0.178394 2.00000000 :BAN00025: 25 0.140709 0.207399 2.00000000 :BAN00026: 26 0.181985 0.245638 2.00000000 :BAN00027: 27 0.209215 0.251927 2.00000000 :BAN00028: 28 0.217441 0.298379 2.00000000 :BAN00029: 29 0.223628 0.316566 2.00000000 :BAN00030: 30 0.231991 0.349421 1.95516576 :BAN00031: 31 0.288285 0.366979 1.88908257 :BAN00032: 32 0.288379 0.371010 1.86208873 :BAN00033: 33 0.323799 0.460563 0.18062057 :BAN00034: 34 0.324551 0.484712 0.11304238 :BAN00035: 35 0.404259 0.577961 0.00000000 :BAN00036: 36 0.404284 0.578092 0.00000000 :BAN00037: 37 0.614604 0.792997 0.00000000 :BAN00038: 38 0.626742 0.816517 0.00000000 :BAN00039: 39 0.691313 0.863237 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156234 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3544 1.2644 1.2167 2.3919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.577408 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849427 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.771493 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130994 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527902434 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443791752 Ry :2S 001: 2S -59.370517855 Ry :2PP001: 2P* -51.072485719 Ry :2P 001: 2P -50.155083353 Ry :3S 001: 3S -6.038083936 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.011 0.000 0.000 549.011 :1S 002: 1S -860.283010978 Ry :2S 002: 2S -108.414946429 Ry :2PP002: 2P* -96.771558022 Ry :2P 002: 2P -94.084265873 Ry :3S 002: 3S -13.171676359 Ry :3PP002: 3P* -9.260622868 Ry :3P 002: 3P -8.891566838 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963312 0.000000 14883.122490 14889.085802 :RTO002: 2 39.157115 0.000000 34991.582280 35030.739395 :RTO003: 3 13.991675 0.000000 0.000000 13.991675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502890 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534705 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552255 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488437 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000291 :DIS : CHARGE DISTANCE ( 0.0001530 for atom 1 spin 1) 0.0001009 :BIG check (qbig,qrms,qtot) 0.510D-04 0.804D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.530D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.162D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.4067 Expected 0.0320 Next 0.0778 All 0.4018 :INFO : Bounds 0.110D+00 0.200D+00 0.128D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.800 RED 0.407 PRED 0.032 NEXT 0.078 :INFO : DMIXM and Projections 0.110D+00 0.778D-01 :DIRP : |BROYD|= 0.111D-03 |PRATT|= 0.632D-04 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.459D-03 |PRATT|= 0.277D-03 ANGLE= 32.2 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552340 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277977 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.096 0.000 0.000 -146.096 partial forces :FOR003: 3.ATOM 16.314 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.096 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.314000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE090: 90. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.52518 *10**21 V / m**2 V20 TOT/SRF= 0.45482 -0.00877 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26259 0.00000 0.00000 -0.26259 0.00000 0.00000 0.00000 -0.26259 0.00000 0.00000 -0.26259 0.00000 0.00000 0.00000 0.52518 0.00000 0.00000 0.52518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74480 *10**21 V / m**2 V20 TOT/SRF= -4.10912 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37240 0.00000 0.00000 2.37240 0.00000 0.00000 0.00000 2.37240 0.00000 0.00000 2.37240 0.00000 0.00000 0.00000 -4.74480 0.00000 0.00000 -4.74480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.019 0.000 0.000 -695.019 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.322 0.000 0.000 -16.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390441E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390441E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545784E-02 :DEN : DENSITY INTEGRALS = -5974.757720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36831 -0.60066 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504668 -3.5504668 -3.5424889 -3.5424889 -3.5410744 :EIG00006: -3.5392649 -2.9736741 -2.9733065 -2.1787085 -2.1786561 :EIG00011: -2.1781212 -2.1779666 -2.1771889 -2.1771889 -2.1770567 :EIG00016: -2.1770567 -2.1760689 -2.1760315 -0.4963176 -0.3970980 :EIG00021: -0.0042708 0.0928364 0.1388870 0.1388870 0.1747867 :EIG00026: 0.2345528 0.2345528 0.2746828 0.2941601 0.3494363 :EIG00031: 0.3573193 0.3573193 0.3963901 0.4764497 0.5779594 :EIG00036: 0.5779594 0.6146048 0.7296466 0.7630250 0.8250536 :EIG00041: 0.8250536 0.8257681 0.9270714 1.0975105 1.1368277 :EIG00046: 1.1368277 1.1624519 1.2066525 1.2195501 1.2195501 :EIG00051: 1.3338878 1.3739637 1.5009995 1.5082400 1.5082400 :EIG00056: 1.6336833 1.6336833 1.6419239 1.7082911 1.7082911 :EIG00061: 1.7564223 1.7744458 1.8146250 1.9698057 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125072 0.178395 2.00000000 :BAN00025: 25 0.140709 0.207399 2.00000000 :BAN00026: 26 0.181989 0.245640 2.00000000 :BAN00027: 27 0.209228 0.251937 2.00000000 :BAN00028: 28 0.217445 0.298378 2.00000000 :BAN00029: 29 0.223636 0.316564 2.00000000 :BAN00030: 30 0.231996 0.349437 1.95519119 :BAN00031: 31 0.288290 0.366982 1.88900805 :BAN00032: 32 0.288386 0.371013 1.86207381 :BAN00033: 33 0.323801 0.460564 0.18067352 :BAN00034: 34 0.324553 0.484714 0.11305343 :BAN00035: 35 0.404262 0.577959 0.00000000 :BAN00036: 36 0.404286 0.578090 0.00000000 :BAN00037: 37 0.614605 0.792997 0.00000000 :BAN00038: 38 0.626740 0.816520 0.00000000 :BAN00039: 39 0.691313 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156187 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3544 1.2643 1.2166 2.3920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.571077 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6053 0.1383 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.771449 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527862254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443796309 Ry :2S 001: 2S -59.370520142 Ry :2PP001: 2P* -51.072488404 Ry :2P 001: 2P -50.155086001 Ry :3S 001: 3S -6.038078859 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.974 0.000 0.000 548.974 :1S 002: 1S -860.283017885 Ry :2S 002: 2S -108.414952535 Ry :2PP002: 2P* -96.771564218 Ry :2P 002: 2P -94.084272056 Ry :3S 002: 3S -13.171682425 Ry :3PP002: 3P* -9.260628920 Ry :3P 002: 3P -8.891572889 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963235 0.000000 14883.122763 14889.085998 :RTO002: 2 39.157193 0.000000 34991.582535 35030.739728 :RTO003: 3 13.991683 0.000000 0.000000 13.991683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503195 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553793 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487369 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552340 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001108 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000878 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000209 :DIS : CHARGE DISTANCE ( 0.0001108 for atom 1 spin 1) 0.0000732 :BIG check (qbig,qrms,qtot) 0.369D-04 0.583D-04 0.732D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.383D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.114D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.197D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.7128 Expected 0.0778 Next 0.0882 All 0.7041 :INFO : Bounds 0.156D+00 0.200D+00 0.113D+01 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 4.059 RED 0.713 PRED 0.078 NEXT 0.088 :INFO : DMIXM and Projections 0.156D+00 0.882D-01 :DIRP : |BROYD|= 0.279D-03 |PRATT|= 0.692D-04 ANGLE= 29.0 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.278D-03 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535040 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487974 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191945 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.045 0.000 0.000 -146.045 partial forces :FOR003: 3.ATOM 16.322 0.000 0.000 -16.322 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.045 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.322 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.045000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.322000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE091: 91. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.53624 *10**21 V / m**2 V20 TOT/SRF= 0.46440 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26812 0.00000 0.00000 -0.26812 0.00000 0.00000 0.00000 -0.26812 0.00000 0.00000 -0.26812 0.00000 0.00000 0.00000 0.53624 0.00000 0.00000 0.53624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74303 *10**21 V / m**2 V20 TOT/SRF= -4.10759 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37152 0.00000 0.00000 2.37152 0.00000 0.00000 0.00000 2.37152 0.00000 0.00000 2.37152 0.00000 0.00000 0.00000 -4.74303 0.00000 0.00000 -4.74303 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.849 0.000 0.000 -694.849 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.341 0.000 0.000 -16.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060062E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545662E-02 :DEN : DENSITY INTEGRALS = -5974.757369 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504361 -3.5504361 -3.5424582 -3.5424582 -3.5410918 :EIG00006: -3.5392823 -2.9736819 -2.9733142 -2.1787218 -2.1786694 :EIG00011: -2.1781345 -2.1779799 -2.1772020 -2.1772020 -2.1770698 :EIG00016: -2.1770698 -2.1760820 -2.1760447 -0.4963148 -0.3971006 :EIG00021: -0.0042683 0.0928626 0.1388932 0.1388932 0.1748240 :EIG00026: 0.2345568 0.2345568 0.2746762 0.2941551 0.3494739 :EIG00031: 0.3573249 0.3573249 0.3964271 0.4764481 0.5779548 :EIG00036: 0.5779548 0.6146060 0.7296627 0.7630192 0.8250577 :EIG00041: 0.8250577 0.8257613 0.9270689 1.0975024 1.1368289 :EIG00046: 1.1368289 1.1624485 1.2066473 1.2195481 1.2195481 :EIG00051: 1.3338851 1.3739644 1.5010050 1.5082384 1.5082384 :EIG00056: 1.6336830 1.6336830 1.6419369 1.7082986 1.7082986 :EIG00061: 1.7564150 1.7744463 1.8146308 1.9697985 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178397 2.00000000 :BAN00025: 25 0.140711 0.207402 2.00000000 :BAN00026: 26 0.181999 0.245645 2.00000000 :BAN00027: 27 0.209260 0.251963 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349475 1.95525126 :BAN00031: 31 0.288303 0.366988 1.88883407 :BAN00032: 32 0.288405 0.371020 1.86203665 :BAN00033: 33 0.323808 0.460566 0.18079765 :BAN00034: 34 0.324559 0.484719 0.11308036 :BAN00035: 35 0.404270 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578086 0.00000000 :BAN00037: 37 0.614606 0.792996 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156064 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2641 1.2165 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.556759 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849509 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1383 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.771279 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130989 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527721453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5633290892 = 26.1677860628 sum_i Sigma_oo(i)*n(i)/2= 81.833289897 *n/2= 81.9036734269 :EORB -0.638018905622 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443800697 Ry :2S 001: 2S -59.370522312 Ry :2PP001: 2P* -51.072491130 Ry :2P 001: 2P -50.155088673 Ry :3S 001: 3S -6.038065138 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.911 0.000 0.000 548.911 :1S 002: 1S -860.283031232 Ry :2S 002: 2S -108.414964531 Ry :2PP002: 2P* -96.771576315 Ry :2P 002: 2P -94.084284138 Ry :3S 002: 3S -13.171696002 Ry :3PP002: 3P* -9.260642487 Ry :3P 002: 3P -8.891586485 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963043 0.000000 14883.123372 14889.086415 :RTO002: 2 39.157387 0.000000 34991.582951 35030.740338 :RTO003: 3 13.991716 0.000000 0.000000 13.991716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504024 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552559 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191967 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535040 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487974 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191945 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000080 for atom 1 spin 1) 0.0000050 :BIG check (qbig,qrms,qtot) 0.267D-05 0.386D-05 0.503D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.491D-04 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.786D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.1029 Expected 0.0882 Next 0.8968 All 0.0736 :INFO : Bounds 0.312D+00 0.200D+00 0.112D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 3.866 RED 0.103 PRED 0.088 NEXT 0.897 :INFO : DMIXM and Projections 0.112D+00 0.897D+00 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.604D-05 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.364D-04 |PRATT|= 0.146D-04 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535048 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487967 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277943 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.938 0.000 0.000 -145.938 partial forces :FOR003: 3.ATOM 16.341 0.000 0.000 -16.341 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 -145.938 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.341 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 -145.938000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.341000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE092: 92. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.53601 *10**21 V / m**2 V20 TOT/SRF= 0.46420 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26800 0.00000 0.00000 -0.26800 0.00000 0.00000 0.00000 -0.26800 0.00000 0.00000 -0.26800 0.00000 0.00000 0.00000 0.53601 0.00000 0.00000 0.53601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74290 *10**21 V / m**2 V20 TOT/SRF= -4.10747 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37145 0.00000 0.00000 2.37145 0.00000 0.00000 0.00000 2.37145 0.00000 0.00000 2.37145 0.00000 0.00000 0.00000 -4.74290 0.00000 0.00000 -4.74290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.891 0.000 0.000 -694.891 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.339 0.000 0.000 -16.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060049E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060049E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545671E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545671E-02 :DEN : DENSITY INTEGRALS = -5974.757418 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504369 -3.5504369 -3.5424590 -3.5424590 -3.5410917 :EIG00006: -3.5392822 -2.9736827 -2.9733150 -2.1787212 -2.1786688 :EIG00011: -2.1781339 -2.1779793 -2.1772013 -2.1772013 -2.1770691 :EIG00016: -2.1770691 -2.1760813 -2.1760439 -0.4963149 -0.3971007 :EIG00021: -0.0042681 0.0928623 0.1388930 0.1388930 0.1748234 :EIG00026: 0.2345566 0.2345566 0.2746762 0.2941549 0.3494732 :EIG00031: 0.3573247 0.3573247 0.3964263 0.4764482 0.5779547 :EIG00036: 0.5779547 0.6146060 0.7296623 0.7630192 0.8250578 :EIG00041: 0.8250578 0.8257611 0.9270689 1.0975025 1.1368289 :EIG00046: 1.1368289 1.1624485 1.2066475 1.2195480 1.2195480 :EIG00051: 1.3338851 1.3739643 1.5010050 1.5082385 1.5082385 :EIG00056: 1.6336830 1.6336830 1.6419368 1.7082986 1.7082986 :EIG00061: 1.7564150 1.7744461 1.8146307 1.9697986 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178397 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181999 0.245645 2.00000000 :BAN00027: 27 0.209259 0.251962 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349474 1.95525011 :BAN00031: 31 0.288303 0.366988 1.88883721 :BAN00032: 32 0.288405 0.371020 1.86203719 :BAN00033: 33 0.323808 0.460566 0.18079580 :BAN00034: 34 0.324559 0.484719 0.11307969 :BAN00035: 35 0.404270 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578086 0.00000000 :BAN00037: 37 0.614606 0.792996 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532791 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849531 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763578 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528165179 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443799174 Ry :2S 001: 2S -59.370522293 Ry :2PP001: 2P* -51.072490931 Ry :2P 001: 2P -50.155088490 Ry :3S 001: 3S -6.038065626 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.937 0.000 0.000 548.937 :1S 002: 1S -860.283029388 Ry :2S 002: 2S -108.414962960 Ry :2PP002: 2P* -96.771574690 Ry :2P 002: 2P -94.084282521 Ry :3S 002: 3S -13.171695275 Ry :3PP002: 3P* -9.260641773 Ry :3P 002: 3P -8.891585789 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963133 0.000000 14883.123387 14889.086520 :RTO002: 2 39.156662 0.000000 34991.582877 35030.739539 :RTO003: 3 13.991744 0.000000 0.000000 13.991744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488182 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192301 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535048 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487967 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004436 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000288 :DIS : CHARGE DISTANCE ( 0.0004436 for atom 1 spin 1) 0.0001656 :BIG check (qbig,qrms,qtot) 0.148D-03 0.182D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.860D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.612D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 37.7555 Expected 0.8968 Next 0.0221 All 46.3657 :INFO : Bounds 0.558D-01 0.200D+00 0.453D+01 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.932 RED 37.755 PRED 0.897 NEXT 0.022 :INFO : DMIXM and Projections 0.558D-01 0.221D-01 :DIRP : |BROYD|= 0.170D-04 |PRATT|= 0.538D-04 ANGLE= 116.0 DEGREES :DIRB : |BROYD|= 0.401D-04 |PRATT|= 0.339D-03 ANGLE= 93.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552561 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191942 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.954 0.000 0.000 -145.954 partial forces :FOR003: 3.ATOM 16.339 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.954 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.339000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE093: 93. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.53621 *10**21 V / m**2 V20 TOT/SRF= 0.46437 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26810 0.00000 0.00000 -0.26810 0.00000 0.00000 0.00000 -0.26810 0.00000 0.00000 -0.26810 0.00000 0.00000 0.00000 0.53621 0.00000 0.00000 0.53621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74302 *10**21 V / m**2 V20 TOT/SRF= -4.10758 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37151 0.00000 0.00000 2.37151 0.00000 0.00000 0.00000 2.37151 0.00000 0.00000 2.37151 0.00000 0.00000 0.00000 -4.74302 0.00000 0.00000 -4.74302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.832 0.000 0.000 -694.832 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.341 0.000 0.000 -16.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391060E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391060E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545661E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545661E-02 :DEN : DENSITY INTEGRALS = -5974.757356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504363 -3.5504363 -3.5424584 -3.5424584 -3.5410919 :EIG00006: -3.5392824 -2.9736819 -2.9733142 -2.1787217 -2.1786693 :EIG00011: -2.1781344 -2.1779798 -2.1772019 -2.1772019 -2.1770697 :EIG00016: -2.1770697 -2.1760819 -2.1760446 -0.4963146 -0.3971005 :EIG00021: -0.0042683 0.0928626 0.1388933 0.1388933 0.1748239 :EIG00026: 0.2345569 0.2345569 0.2746762 0.2941551 0.3494738 :EIG00031: 0.3573249 0.3573249 0.3964269 0.4764480 0.5779548 :EIG00036: 0.5779548 0.6146061 0.7296628 0.7630192 0.8250576 :EIG00041: 0.8250576 0.8257614 0.9270689 1.0975023 1.1368290 :EIG00046: 1.1368290 1.1624484 1.2066472 1.2195481 1.2195481 :EIG00051: 1.3338852 1.3739646 1.5010050 1.5082384 1.5082384 :EIG00056: 1.6336830 1.6336830 1.6419371 1.7082986 1.7082986 :EIG00061: 1.7564151 1.7744464 1.8146307 1.9697984 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178397 2.00000000 :BAN00025: 25 0.140711 0.207402 2.00000000 :BAN00026: 26 0.181999 0.245646 2.00000000 :BAN00027: 27 0.209259 0.251963 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349475 1.95525109 :BAN00031: 31 0.288303 0.366988 1.88883454 :BAN00032: 32 0.288405 0.371020 1.86203665 :BAN00033: 33 0.323808 0.460566 0.18079745 :BAN00034: 34 0.324559 0.484719 0.11308027 :BAN00035: 35 0.404270 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578086 0.00000000 :BAN00037: 37 0.614606 0.792996 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155844 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532556 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763630 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619231 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528161238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443801804 Ry :2S 001: 2S -59.370522966 Ry :2PP001: 2P* -51.072491844 Ry :2P 001: 2P -50.155089382 Ry :3S 001: 3S -6.038065295 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.902 0.000 0.000 548.902 :1S 002: 1S -860.283031313 Ry :2S 002: 2S -108.414964556 Ry :2PP002: 2P* -96.771576351 Ry :2P 002: 2P -94.084284173 Ry :3S 002: 3S -13.171695879 Ry :3PP002: 3P* -9.260642362 Ry :3P 002: 3P -8.891586358 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963132 0.000000 14883.123387 14889.086519 :RTO002: 2 39.156657 0.000000 34991.582972 35030.739630 :RTO003: 3 13.991738 0.000000 0.000000 13.991738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507297 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550360 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488183 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192306 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552561 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191942 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004453 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000229 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0004453 for atom 1 spin 1) 0.0001660 :BIG check (qbig,qrms,qtot) 0.148D-03 0.182D-03 0.166D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.867D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.602D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 1.0046 Expected 0.0221 Next 0.0102 All 1.0022 :INFO : Bounds 0.556D-01 0.200D+00 0.983D+01 0.556D-01 :DIRM : MEMORY 8/8 RESCALE 4.004 RED 1.005 PRED 0.022 NEXT 0.010 :INFO : DMIXM and Projections 0.556D-01 0.102D-01 :DIRP : |BROYD|= 0.332D-04 |PRATT|= 0.550D-04 ANGLE= 65.8 DEGREES :DIRB : |BROYD|= 0.772D-04 |PRATT|= 0.339D-03 ANGLE= 89.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552564 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487950 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.930 0.000 0.000 -145.930 partial forces :FOR003: 3.ATOM 16.341 0.000 0.000 -16.341 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 -145.930 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.341 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 -145.930000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.341000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE094: 94. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.53594 *10**21 V / m**2 V20 TOT/SRF= 0.46414 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26797 0.00000 0.00000 -0.26797 0.00000 0.00000 0.00000 -0.26797 0.00000 0.00000 -0.26797 0.00000 0.00000 0.00000 0.53594 0.00000 0.00000 0.53594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74270 *10**21 V / m**2 V20 TOT/SRF= -4.10729 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37135 0.00000 0.00000 2.37135 0.00000 0.00000 0.00000 2.37135 0.00000 0.00000 2.37135 0.00000 0.00000 0.00000 -4.74270 0.00000 0.00000 -4.74270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.934 0.000 0.000 -694.934 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.338 0.000 0.000 -16.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060055E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060055E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545673E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545673E-02 :DEN : DENSITY INTEGRALS = -5974.757424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504371 -3.5504371 -3.5424592 -3.5424592 -3.5410918 :EIG00006: -3.5392823 -2.9736834 -2.9733157 -2.1787214 -2.1786690 :EIG00011: -2.1781341 -2.1779795 -2.1772015 -2.1772015 -2.1770693 :EIG00016: -2.1770693 -2.1760814 -2.1760440 -0.4963150 -0.3971010 :EIG00021: -0.0042679 0.0928624 0.1388929 0.1388929 0.1748233 :EIG00026: 0.2345564 0.2345564 0.2746761 0.2941547 0.3494730 :EIG00031: 0.3573246 0.3573246 0.3964261 0.4764482 0.5779544 :EIG00036: 0.5779544 0.6146059 0.7296622 0.7630191 0.8250579 :EIG00041: 0.8250579 0.8257608 0.9270689 1.0975026 1.1368289 :EIG00046: 1.1368289 1.1624486 1.2066476 1.2195479 1.2195479 :EIG00051: 1.3338849 1.3739642 1.5010052 1.5082385 1.5082385 :EIG00056: 1.6336831 1.6336831 1.6419369 1.7082987 1.7082987 :EIG00061: 1.7564149 1.7744459 1.8146308 1.9697986 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178396 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181999 0.245645 2.00000000 :BAN00027: 27 0.209259 0.251962 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349474 1.95524991 :BAN00031: 31 0.288303 0.366988 1.88883764 :BAN00032: 32 0.288404 0.371020 1.86203715 :BAN00033: 33 0.323808 0.460566 0.18079582 :BAN00034: 34 0.324559 0.484719 0.11307948 :BAN00035: 35 0.404269 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578086 0.00000000 :BAN00037: 37 0.614606 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532834 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763538 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528175536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797472 Ry :2S 001: 2S -59.370522105 Ry :2PP001: 2P* -51.072490564 Ry :2P 001: 2P -50.155088139 Ry :3S 001: 3S -6.038065842 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.964 0.000 0.000 548.964 :1S 002: 1S -860.283028969 Ry :2S 002: 2S -108.414962633 Ry :2PP002: 2P* -96.771574341 Ry :2P 002: 2P -94.084282175 Ry :3S 002: 3S -13.171695384 Ry :3PP002: 3P* -9.260641890 Ry :3P 002: 3P -8.891585916 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963130 0.000000 14883.123418 14889.086547 :RTO002: 2 39.156671 0.000000 34991.582829 35030.739501 :RTO003: 3 13.991749 0.000000 0.000000 13.991749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507262 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488190 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192299 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552564 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487950 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004409 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000268 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0004409 for atom 1 spin 1) 0.0001654 :BIG check (qbig,qrms,qtot) 0.147D-03 0.181D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.855D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.396D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.593D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 0.9920 Expected 0.0102 Next 0.0088 All 0.9967 :INFO : Bounds 0.558D-01 0.200D+00 0.114D+02 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 0.992 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.558D-01 0.875D-02 :DIRP : |BROYD|= 0.596D-05 |PRATT|= 0.554D-04 ANGLE= 72.4 DEGREES :DIRB : |BROYD|= 0.160D-04 |PRATT|= 0.339D-03 ANGLE= 79.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.970 0.000 0.000 -145.970 partial forces :FOR003: 3.ATOM 16.338 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.970 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.970000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.338000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE095: 95. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.53580 *10**21 V / m**2 V20 TOT/SRF= 0.46401 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26790 0.00000 0.00000 -0.26790 0.00000 0.00000 0.00000 -0.26790 0.00000 0.00000 -0.26790 0.00000 0.00000 0.00000 0.53580 0.00000 0.00000 0.53580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74254 *10**21 V / m**2 V20 TOT/SRF= -4.10716 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37127 0.00000 0.00000 2.37127 0.00000 0.00000 0.00000 2.37127 0.00000 0.00000 2.37127 0.00000 0.00000 0.00000 -4.74254 0.00000 0.00000 -4.74254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.929 0.000 0.000 -694.929 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.338 0.000 0.000 -16.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391018E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391018E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060072E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545666E-02 :DEN : DENSITY INTEGRALS = -5974.757359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504374 -3.5504374 -3.5424596 -3.5424596 -3.5410916 :EIG00006: -3.5392822 -2.9736832 -2.9733155 -2.1787220 -2.1786696 :EIG00011: -2.1781347 -2.1779801 -2.1772021 -2.1772021 -2.1770699 :EIG00016: -2.1770699 -2.1760821 -2.1760447 -0.4963149 -0.3971010 :EIG00021: -0.0042679 0.0928624 0.1388929 0.1388929 0.1748231 :EIG00026: 0.2345565 0.2345565 0.2746761 0.2941548 0.3494727 :EIG00031: 0.3573247 0.3573247 0.3964257 0.4764481 0.5779544 :EIG00036: 0.5779544 0.6146060 0.7296622 0.7630191 0.8250579 :EIG00041: 0.8250579 0.8257609 0.9270689 1.0975025 1.1368290 :EIG00046: 1.1368290 1.1624486 1.2066475 1.2195479 1.2195479 :EIG00051: 1.3338849 1.3739643 1.5010051 1.5082385 1.5082385 :EIG00056: 1.6336831 1.6336831 1.6419371 1.7082988 1.7082988 :EIG00061: 1.7564150 1.7744461 1.8146307 1.9697986 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178396 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181999 0.245645 2.00000000 :BAN00027: 27 0.209259 0.251962 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349473 1.95524937 :BAN00031: 31 0.288303 0.366988 1.88883925 :BAN00032: 32 0.288404 0.371020 1.86203723 :BAN00033: 33 0.323808 0.460566 0.18079490 :BAN00034: 34 0.324559 0.484719 0.11307925 :BAN00035: 35 0.404269 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578086 0.00000000 :BAN00037: 37 0.614606 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532982 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849532 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763549 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528189810 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797959 Ry :2S 001: 2S -59.370522614 Ry :2PP001: 2P* -51.072491076 Ry :2P 001: 2P -50.155088650 Ry :3S 001: 3S -6.038066061 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.961 0.000 0.000 548.961 :1S 002: 1S -860.283030645 Ry :2S 002: 2S -108.414964031 Ry :2PP002: 2P* -96.771575792 Ry :2P 002: 2P -94.084283618 Ry :3S 002: 3S -13.171696055 Ry :3PP002: 3P* -9.260642555 Ry :3P 002: 3P -8.891586568 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963128 0.000000 14883.123458 14889.086586 :RTO002: 2 39.156675 0.000000 34991.582864 35030.739539 :RTO003: 3 13.991748 0.000000 0.000000 13.991748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507251 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004387 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000285 :DIS : CHARGE DISTANCE ( 0.0004387 for atom 1 spin 1) 0.0001648 :BIG check (qbig,qrms,qtot) 0.146D-03 0.180D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.853D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.395D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.190D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9976 Expected 0.0088 Next 0.0089 All 0.9976 :INFO : Bounds 0.560D-01 0.200D+00 0.112D+02 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.140 RED 0.998 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.560D-01 0.891D-02 :DIRP : |BROYD|= 0.297D-05 |PRATT|= 0.564D-04 ANGLE= 94.0 DEGREES :DIRB : |BROYD|= 0.763D-05 |PRATT|= 0.340D-03 ANGLE= 116.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487937 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.968 0.000 0.000 -145.968 partial forces :FOR003: 3.ATOM 16.338 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.968 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.968000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.338000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE096: 96. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.53580 *10**21 V / m**2 V20 TOT/SRF= 0.46401 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26790 0.00000 0.00000 -0.26790 0.00000 0.00000 0.00000 -0.26790 0.00000 0.00000 -0.26790 0.00000 0.00000 0.00000 0.53580 0.00000 0.00000 0.53580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74251 *10**21 V / m**2 V20 TOT/SRF= -4.10713 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37125 0.00000 0.00000 2.37125 0.00000 0.00000 0.00000 2.37125 0.00000 0.00000 2.37125 0.00000 0.00000 0.00000 -4.74251 0.00000 0.00000 -4.74251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.947 0.000 0.000 -694.947 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.338 0.000 0.000 -16.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060079E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060079E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545661E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545661E-02 :DEN : DENSITY INTEGRALS = -5974.757337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504374 -3.5504374 -3.5424595 -3.5424595 -3.5410916 :EIG00006: -3.5392821 -2.9736829 -2.9733152 -2.1787225 -2.1786701 :EIG00011: -2.1781352 -2.1779806 -2.1772026 -2.1772026 -2.1770704 :EIG00016: -2.1770704 -2.1760825 -2.1760452 -0.4963152 -0.3971012 :EIG00021: -0.0042679 0.0928623 0.1388928 0.1388928 0.1748231 :EIG00026: 0.2345563 0.2345563 0.2746761 0.2941548 0.3494727 :EIG00031: 0.3573246 0.3573246 0.3964257 0.4764482 0.5779543 :EIG00036: 0.5779543 0.6146059 0.7296621 0.7630191 0.8250580 :EIG00041: 0.8250580 0.8257609 0.9270689 1.0975028 1.1368290 :EIG00046: 1.1368290 1.1624487 1.2066475 1.2195479 1.2195479 :EIG00051: 1.3338849 1.3739641 1.5010051 1.5082385 1.5082385 :EIG00056: 1.6336832 1.6336832 1.6419369 1.7082988 1.7082988 :EIG00061: 1.7564151 1.7744460 1.8146308 1.9697987 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178396 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181998 0.245645 2.00000000 :BAN00027: 27 0.209259 0.251962 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349473 1.95524939 :BAN00031: 31 0.288303 0.366988 1.88883921 :BAN00032: 32 0.288404 0.371020 1.86203735 :BAN00033: 33 0.323808 0.460566 0.18079479 :BAN00034: 34 0.324559 0.484719 0.11307926 :BAN00035: 35 0.404269 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578085 0.00000000 :BAN00037: 37 0.614606 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532969 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763542 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619229 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528200703 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797304 Ry :2S 001: 2S -59.370522173 Ry :2PP001: 2P* -51.072490604 Ry :2P 001: 2P -50.155088181 Ry :3S 001: 3S -6.038066012 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.972 0.000 0.000 548.972 :1S 002: 1S -860.283031323 Ry :2S 002: 2S -108.414964649 Ry :2PP002: 2P* -96.771576420 Ry :2P 002: 2P -94.084284245 Ry :3S 002: 3S -13.171696569 Ry :3PP002: 3P* -9.260643066 Ry :3P 002: 3P -8.891587077 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963129 0.000000 14883.123461 14889.086590 :RTO002: 2 39.156684 0.000000 34991.582878 35030.739561 :RTO003: 3 13.991746 0.000000 0.000000 13.991746 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487937 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000280 :DIS : CHARGE DISTANCE ( 0.0004398 for atom 1 spin 1) 0.0001653 :BIG check (qbig,qrms,qtot) 0.147D-03 0.180D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.854D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.396D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.139D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.0011 Expected 0.0089 Next 0.0088 All 1.0016 :INFO : Bounds 0.559D-01 0.200D+00 0.114D+02 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.218 RED 1.001 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.559D-01 0.878D-02 :DIRP : |BROYD|= 0.164D-05 |PRATT|= 0.574D-04 ANGLE= 78.7 DEGREES :DIRB : |BROYD|= 0.411D-05 |PRATT|= 0.340D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535091 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552562 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487941 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191951 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.975 0.000 0.000 -145.975 partial forces :FOR003: 3.ATOM 16.338 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.975 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.975000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.338000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE097: 97. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.53579 *10**21 V / m**2 V20 TOT/SRF= 0.46401 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26790 0.00000 0.00000 -0.26790 0.00000 0.00000 0.00000 -0.26790 0.00000 0.00000 -0.26790 0.00000 0.00000 0.00000 0.53579 0.00000 0.00000 0.53579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74253 *10**21 V / m**2 V20 TOT/SRF= -4.10715 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37126 0.00000 0.00000 2.37126 0.00000 0.00000 0.00000 2.37126 0.00000 0.00000 2.37126 0.00000 0.00000 0.00000 -4.74253 0.00000 0.00000 -4.74253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.939 0.000 0.000 -694.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.338 0.000 0.000 -16.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391016E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391016E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060074E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060074E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545664E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545664E-02 :DEN : DENSITY INTEGRALS = -5974.757347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504374 -3.5504374 -3.5424596 -3.5424596 -3.5410916 :EIG00006: -3.5392821 -2.9736831 -2.9733154 -2.1787223 -2.1786699 :EIG00011: -2.1781350 -2.1779804 -2.1772024 -2.1772024 -2.1770702 :EIG00016: -2.1770702 -2.1760823 -2.1760449 -0.4963151 -0.3971011 :EIG00021: -0.0042679 0.0928623 0.1388929 0.1388929 0.1748231 :EIG00026: 0.2345564 0.2345564 0.2746761 0.2941548 0.3494727 :EIG00031: 0.3573246 0.3573246 0.3964257 0.4764481 0.5779543 :EIG00036: 0.5779543 0.6146059 0.7296621 0.7630191 0.8250579 :EIG00041: 0.8250579 0.8257609 0.9270689 1.0975026 1.1368290 :EIG00046: 1.1368290 1.1624487 1.2066475 1.2195479 1.2195479 :EIG00051: 1.3338849 1.3739642 1.5010051 1.5082385 1.5082385 :EIG00056: 1.6336831 1.6336831 1.6419370 1.7082988 1.7082988 :EIG00061: 1.7564150 1.7744460 1.8146307 1.9697987 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178396 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181999 0.245645 2.00000000 :BAN00027: 27 0.209259 0.251962 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349473 1.95524935 :BAN00031: 31 0.288303 0.366988 1.88883932 :BAN00032: 32 0.288404 0.371020 1.86203731 :BAN00033: 33 0.323808 0.460566 0.18079479 :BAN00034: 34 0.324559 0.484719 0.11307924 :BAN00035: 35 0.404269 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578085 0.00000000 :BAN00037: 37 0.614606 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691311 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532983 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763547 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528196037 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797591 Ry :2S 001: 2S -59.370522387 Ry :2PP001: 2P* -51.072490829 Ry :2P 001: 2P -50.155088405 Ry :3S 001: 3S -6.038066050 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.967 0.000 0.000 548.967 :1S 002: 1S -860.283031001 Ry :2S 002: 2S -108.414964357 Ry :2PP002: 2P* -96.771576123 Ry :2P 002: 2P -94.084283949 Ry :3S 002: 3S -13.171696324 Ry :3PP002: 3P* -9.260642823 Ry :3P 002: 3P -8.891586835 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963128 0.000000 14883.123455 14889.086583 :RTO002: 2 39.156680 0.000000 34991.582869 35030.739549 :RTO003: 3 13.991747 0.000000 0.000000 13.991747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488194 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192296 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535091 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552562 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487941 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191951 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004392 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000282 :DIS : CHARGE DISTANCE ( 0.0004392 for atom 1 spin 1) 0.0001650 :BIG check (qbig,qrms,qtot) 0.146D-03 0.180D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.853D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.395D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.153D+01 :INFO : Block 4 0.197D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 0.9993 Expected 0.0088 Next 0.0069 All 0.9991 :INFO : Bounds 0.559D-01 0.200D+00 0.146D+02 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.301 RED 0.999 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.559D-01 0.687D-02 :DIRP : |BROYD|= 0.160D-04 |PRATT|= 0.585D-04 ANGLE= 67.9 DEGREES :DIRB : |BROYD|= 0.281D-04 |PRATT|= 0.340D-03 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535055 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487944 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191961 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.972 0.000 0.000 -145.972 partial forces :FOR003: 3.ATOM 16.338 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.972 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.972000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.338000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE098: 98. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.53585 *10**21 V / m**2 V20 TOT/SRF= 0.46406 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26793 0.00000 0.00000 -0.26793 0.00000 0.00000 0.00000 -0.26793 0.00000 0.00000 -0.26793 0.00000 0.00000 0.00000 0.53585 0.00000 0.00000 0.53585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74274 *10**21 V / m**2 V20 TOT/SRF= -4.10733 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37137 0.00000 0.00000 2.37137 0.00000 0.00000 0.00000 2.37137 0.00000 0.00000 2.37137 0.00000 0.00000 0.00000 -4.74274 0.00000 0.00000 -4.74274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.954 0.000 0.000 -694.954 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.338 0.000 0.000 -16.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545676E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545676E-02 :DEN : DENSITY INTEGRALS = -5974.757283 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36826 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504378 -3.5504378 -3.5424599 -3.5424599 -3.5410918 :EIG00006: -3.5392824 -2.9736832 -2.9733155 -2.1787231 -2.1786707 :EIG00011: -2.1781358 -2.1779812 -2.1772031 -2.1772031 -2.1770709 :EIG00016: -2.1770709 -2.1760830 -2.1760456 -0.4963154 -0.3971015 :EIG00021: -0.0042680 0.0928620 0.1388925 0.1388925 0.1748227 :EIG00026: 0.2345560 0.2345560 0.2746759 0.2941545 0.3494723 :EIG00031: 0.3573243 0.3573243 0.3964253 0.4764480 0.5779540 :EIG00036: 0.5779540 0.6146057 0.7296617 0.7630189 0.8250578 :EIG00041: 0.8250578 0.8257605 0.9270687 1.0975026 1.1368287 :EIG00046: 1.1368287 1.1624485 1.2066473 1.2195476 1.2195476 :EIG00051: 1.3338846 1.3739638 1.5010049 1.5082383 1.5082383 :EIG00056: 1.6336829 1.6336829 1.6419366 1.7082986 1.7082986 :EIG00061: 1.7564147 1.7744457 1.8146305 1.9697985 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178396 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181998 0.245645 2.00000000 :BAN00027: 27 0.209258 0.251962 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349473 1.95524919 :BAN00031: 31 0.288302 0.366987 1.88883968 :BAN00032: 32 0.288404 0.371019 1.86203743 :BAN00033: 33 0.323807 0.460565 0.18079461 :BAN00034: 34 0.324559 0.484719 0.11307908 :BAN00035: 35 0.404269 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578085 0.00000000 :BAN00037: 37 0.614606 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691310 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155846 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.533021 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763517 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619229 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528224758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443796851 Ry :2S 001: 2S -59.370522517 Ry :2PP001: 2P* -51.072490856 Ry :2P 001: 2P -50.155088441 Ry :3S 001: 3S -6.038066385 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.975 0.000 0.000 548.975 :1S 002: 1S -860.283032231 Ry :2S 002: 2S -108.414965519 Ry :2PP002: 2P* -96.771577302 Ry :2P 002: 2P -94.084285126 Ry :3S 002: 3S -13.171697098 Ry :3PP002: 3P* -9.260643592 Ry :3P 002: 3P -8.891587595 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963128 0.000000 14883.123260 14889.086387 :RTO002: 2 39.156686 0.000000 34991.582840 35030.739526 :RTO003: 3 13.991748 0.000000 0.000000 13.991748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507238 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535055 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487944 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191961 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000278 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000271 :DIS : CHARGE DISTANCE ( 0.0004385 for atom 1 spin 1) 0.0001645 :BIG check (qbig,qrms,qtot) 0.146D-03 0.180D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.848D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.394D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.175D+01 :INFO : Block 4 0.200D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.9957 Expected 0.0069 Next 0.0069 All 0.9971 :INFO : Bounds 0.561D-01 0.200D+00 0.144D+02 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 4.397 RED 0.996 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.561D-01 0.693D-02 :DIRP : |BROYD|= 0.382D-05 |PRATT|= 0.597D-04 ANGLE= 76.0 DEGREES :DIRB : |BROYD|= 0.843D-05 |PRATT|= 0.340D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535044 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487949 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.979 0.000 0.000 -145.979 partial forces :FOR003: 3.ATOM 16.338 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.979 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.979000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.338000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE099: 99. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.53584 *10**21 V / m**2 V20 TOT/SRF= 0.46405 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26792 0.00000 0.00000 -0.26792 0.00000 0.00000 0.00000 -0.26792 0.00000 0.00000 -0.26792 0.00000 0.00000 0.00000 0.53584 0.00000 0.00000 0.53584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74279 *10**21 V / m**2 V20 TOT/SRF= -4.10738 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37140 0.00000 0.00000 2.37140 0.00000 0.00000 0.00000 2.37140 0.00000 0.00000 2.37140 0.00000 0.00000 0.00000 -4.74279 0.00000 0.00000 -4.74279 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.945 0.000 0.000 -694.945 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.338 0.000 0.000 -16.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060003E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545681E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545681E-02 :DEN : DENSITY INTEGRALS = -5974.757285 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36826 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504379 -3.5504379 -3.5424600 -3.5424600 -3.5410918 :EIG00006: -3.5392823 -2.9736833 -2.9733157 -2.1787229 -2.1786705 :EIG00011: -2.1781357 -2.1779811 -2.1772029 -2.1772029 -2.1770707 :EIG00016: -2.1770707 -2.1760828 -2.1760455 -0.4963154 -0.3971014 :EIG00021: -0.0042681 0.0928620 0.1388925 0.1388925 0.1748226 :EIG00026: 0.2345560 0.2345560 0.2746759 0.2941545 0.3494722 :EIG00031: 0.3573243 0.3573243 0.3964252 0.4764479 0.5779540 :EIG00036: 0.5779540 0.6146057 0.7296617 0.7630189 0.8250578 :EIG00041: 0.8250578 0.8257605 0.9270687 1.0975024 1.1368287 :EIG00046: 1.1368287 1.1624485 1.2066473 1.2195476 1.2195476 :EIG00051: 1.3338846 1.3739638 1.5010049 1.5082383 1.5082383 :EIG00056: 1.6336829 1.6336829 1.6419366 1.7082986 1.7082986 :EIG00061: 1.7564147 1.7744457 1.8146305 1.9697984 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178396 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181998 0.245645 2.00000000 :BAN00027: 27 0.209258 0.251961 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349473 1.95524906 :BAN00031: 31 0.288302 0.366987 1.88884004 :BAN00032: 32 0.288404 0.371019 1.86203744 :BAN00033: 33 0.323807 0.460565 0.18079443 :BAN00034: 34 0.324559 0.484719 0.11307904 :BAN00035: 35 0.404269 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578085 0.00000000 :BAN00037: 37 0.614606 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691310 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155847 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.533059 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763519 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528223018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797110 Ry :2S 001: 2S -59.370522736 Ry :2PP001: 2P* -51.072491082 Ry :2P 001: 2P -50.155088666 Ry :3S 001: 3S -6.038066453 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.969 0.000 0.000 548.969 :1S 002: 1S -860.283032106 Ry :2S 002: 2S -108.414965405 Ry :2PP002: 2P* -96.771577188 Ry :2P 002: 2P -94.084285012 Ry :3S 002: 3S -13.171696943 Ry :3PP002: 3P* -9.260643437 Ry :3P 002: 3P -8.891587439 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963127 0.000000 14883.123231 14889.086359 :RTO002: 2 39.156682 0.000000 34991.582830 35030.739512 :RTO003: 3 13.991749 0.000000 0.000000 13.991749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507239 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550387 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535044 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487949 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004380 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000272 :DIS : CHARGE DISTANCE ( 0.0004380 for atom 1 spin 1) 0.0001641 :BIG check (qbig,qrms,qtot) 0.146D-03 0.180D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.848D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.394D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.216D+01 :INFO : Block 4 0.205D+01 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.9988 Expected 0.0069 Next 0.0054 All 0.9987 :INFO : Bounds 0.562D-01 0.200D+00 0.186D+02 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.509 RED 0.999 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.562D-01 0.536D-02 :DIRP : |BROYD|= 0.376D-05 |PRATT|= 0.612D-04 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.679D-05 |PRATT|= 0.340D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487951 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191960 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.976 0.000 0.000 -145.976 partial forces :FOR003: 3.ATOM 16.338 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.976 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.338000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE100:100. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.53586 *10**21 V / m**2 V20 TOT/SRF= 0.46407 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26793 0.00000 0.00000 -0.26793 0.00000 0.00000 0.00000 -0.26793 0.00000 0.00000 -0.26793 0.00000 0.00000 0.00000 0.53586 0.00000 0.00000 0.53586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74273 *10**21 V / m**2 V20 TOT/SRF= -4.10732 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37136 0.00000 0.00000 2.37136 0.00000 0.00000 0.00000 2.37136 0.00000 0.00000 2.37136 0.00000 0.00000 0.00000 -4.74273 0.00000 0.00000 -4.74273 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.932 0.000 0.000 -694.932 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.339 0.000 0.000 -16.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545684E-02 :DEN : DENSITY INTEGRALS = -5974.757301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36826 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504377 -3.5504377 -3.5424599 -3.5424599 -3.5410917 :EIG00006: -3.5392822 -2.9736836 -2.9733159 -2.1787227 -2.1786703 :EIG00011: -2.1781355 -2.1779809 -2.1772027 -2.1772027 -2.1770705 :EIG00016: -2.1770705 -2.1760826 -2.1760453 -0.4963152 -0.3971013 :EIG00021: -0.0042680 0.0928623 0.1388927 0.1388927 0.1748229 :EIG00026: 0.2345562 0.2345562 0.2746760 0.2941546 0.3494724 :EIG00031: 0.3573245 0.3573245 0.3964254 0.4764479 0.5779540 :EIG00036: 0.5779540 0.6146057 0.7296619 0.7630189 0.8250578 :EIG00041: 0.8250578 0.8257606 0.9270687 1.0975022 1.1368287 :EIG00046: 1.1368287 1.1624484 1.2066472 1.2195476 1.2195476 :EIG00051: 1.3338846 1.3739639 1.5010050 1.5082382 1.5082382 :EIG00056: 1.6336828 1.6336828 1.6419369 1.7082987 1.7082987 :EIG00061: 1.7564147 1.7744458 1.8146305 1.9697983 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178396 2.00000000 :BAN00025: 25 0.140710 0.207401 2.00000000 :BAN00026: 26 0.181998 0.245645 2.00000000 :BAN00027: 27 0.209259 0.251962 2.00000000 :BAN00028: 28 0.217455 0.298378 2.00000000 :BAN00029: 29 0.223656 0.316560 2.00000000 :BAN00030: 30 0.232008 0.349473 1.95524925 :BAN00031: 31 0.288302 0.366988 1.88883952 :BAN00032: 32 0.288404 0.371020 1.86203713 :BAN00033: 33 0.323808 0.460566 0.18079491 :BAN00034: 34 0.324559 0.484719 0.11307919 :BAN00035: 35 0.404269 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578085 0.00000000 :BAN00037: 37 0.614606 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816527 0.00000000 :BAN00039: 39 0.691310 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3558 1.2641 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1354 6.1565 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.533054 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849533 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.763521 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619230 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528213188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797057 Ry :2S 001: 2S -59.370522765 Ry :2PP001: 2P* -51.072491103 Ry :2P 001: 2P -50.155088688 Ry :3S 001: 3S -6.038066318 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.962 0.000 0.000 548.962 :1S 002: 1S -860.283031954 Ry :2S 002: 2S -108.414965241 Ry :2PP002: 2P* -96.771577028 Ry :2P 002: 2P -94.084284851 Ry :3S 002: 3S -13.171696731 Ry :3PP002: 3P* -9.260643226 Ry :3P 002: 3P -8.891587228 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963125 0.000000 14883.123266 14889.086391 :RTO002: 2 39.156677 0.000000 34991.582809 35030.739486 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550375 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488196 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192300 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487951 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191960 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004374 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0004374 for atom 1 spin 1) 0.0001642 :BIG check (qbig,qrms,qtot) 0.146D-03 0.179D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.845D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.394D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.528D+00 :INFO : Block 3 0.273D+01 :INFO : Block 4 0.276D+01 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.9984 Expected 0.0054 Next 0.6554 All 0.9994 :INFO : Bounds 0.562D-01 0.200D+00 0.153D+00 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.960 RED 0.998 PRED 0.005 NEXT 0.655 :INFO : DMIXM and Projections 0.562D-01 0.655D+00 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.672D-04 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.342D-03 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192276 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275249 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.970 0.000 0.000 -145.970 partial forces :FOR003: 3.ATOM 16.339 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.970 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.970000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.339000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE101:101. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.52698 *10**21 V / m**2 V20 TOT/SRF= 0.45638 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26349 0.00000 0.00000 -0.26349 0.00000 0.00000 0.00000 -0.26349 0.00000 0.00000 -0.26349 0.00000 0.00000 0.00000 0.52698 0.00000 0.00000 0.52698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74856 *10**21 V / m**2 V20 TOT/SRF= -4.11238 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37428 0.00000 0.00000 2.37428 0.00000 0.00000 0.00000 2.37428 0.00000 0.00000 2.37428 0.00000 0.00000 0.00000 -4.74856 0.00000 0.00000 -4.74856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.375 0.000 0.000 -693.375 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.414 0.000 0.000 -16.414 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390156E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390156E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056081E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546891E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546891E-02 :DEN : DENSITY INTEGRALS = -5974.754578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54070 -0.46605 v5,v5c,v5x -1.36821 -0.60054 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505038 -3.5505038 -3.5425266 -3.5425266 -3.5410944 :EIG00006: -3.5392850 -2.9737253 -2.9733576 -2.1787112 -2.1786588 :EIG00011: -2.1781243 -2.1779697 -2.1771877 -2.1771877 -2.1770555 :EIG00016: -2.1770555 -2.1760662 -2.1760288 -0.4963030 -0.3970917 :EIG00021: -0.0042749 0.0928439 0.1388872 0.1388872 0.1747795 :EIG00026: 0.2345536 0.2345536 0.2746631 0.2941469 0.3494121 :EIG00031: 0.3573083 0.3573083 0.3963617 0.4764337 0.5779384 :EIG00036: 0.5779384 0.6146024 0.7296389 0.7630086 0.8250413 :EIG00041: 0.8250413 0.8257566 0.9270558 1.0974662 1.1368169 :EIG00046: 1.1368169 1.1624291 1.2066300 1.2195348 1.2195348 :EIG00051: 1.3338662 1.3739640 1.5009932 1.5082234 1.5082234 :EIG00056: 1.6336630 1.6336630 1.6419424 1.7082878 1.7082878 :EIG00061: 1.7563970 1.7744419 1.8146045 1.9697690 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125078 0.178391 2.00000000 :BAN00025: 25 0.140704 0.207383 2.00000000 :BAN00026: 26 0.181986 0.245642 2.00000000 :BAN00027: 27 0.209222 0.251927 2.00000000 :BAN00028: 28 0.217437 0.298366 2.00000000 :BAN00029: 29 0.223648 0.316551 2.00000000 :BAN00030: 30 0.232006 0.349413 1.95517217 :BAN00031: 31 0.288281 0.366975 1.88904889 :BAN00032: 32 0.288376 0.371008 1.86205312 :BAN00033: 33 0.323785 0.460545 0.18068714 :BAN00034: 34 0.324536 0.484701 0.11303868 :BAN00035: 35 0.404237 0.577938 0.00000000 :BAN00036: 36 0.404261 0.578070 0.00000000 :BAN00037: 37 0.614602 0.792980 0.00000000 :BAN00038: 38 0.626715 0.816512 0.00000000 :BAN00039: 39 0.691287 0.863237 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3557 1.2644 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4137 0.1354 6.1567 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.552053 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849430 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.762967 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619252 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528994548 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5667781157 = 26.1682626589 sum_i Sigma_oo(i)*n(i)/2= 81.8353667436 *n/2= 81.8857868978 :EORB -0.634882636522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443846314 Ry :2S 001: 2S -59.370611213 Ry :2PP001: 2P* -51.072575634 Ry :2P 001: 2P -50.155173538 Ry :3S 001: 3S -6.038115743 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.999 0.000 0.000 547.999 :1S 002: 1S -860.283056622 Ry :2S 002: 2S -108.414984964 Ry :2PP002: 2P* -96.771598337 Ry :2P 002: 2P -94.084305961 Ry :3S 002: 3S -13.171682718 Ry :3PP002: 3P* -9.260629167 Ry :3P 002: 3P -8.891572567 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962898 0.000000 14883.114857 14889.077756 :RTO002: 2 39.155819 0.000000 34991.578628 35030.734447 :RTO003: 3 13.991951 0.000000 0.000000 13.991951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192525 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192276 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001929 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0001929 for atom 2 spin 1) 0.0001320 :BIG check (qbig,qrms,qtot) 0.643D-04 0.102D-03 0.132D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88556 DISTAN 0.815D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.223D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.258D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.184D+01 :INFO : Block 4 0.236D+01 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.7904 Expected 0.6554 Next 0.9966 All 0.5845 :INFO : Bounds 0.961D-01 0.200D+00 0.100D+00 0.961D-01 :DIRM : MEMORY 8/8 RESCALE 4.780 RED 0.790 PRED 0.655 NEXT 0.997 :INFO : DMIXM and Projections 0.961D-01 0.997D+00 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.107D-03 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.368D-03 |PRATT|= 0.341D-03 ANGLE= 16.0 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552502 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488802 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192279 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275275 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.376 0.000 0.000 -145.376 partial forces :FOR003: 3.ATOM 16.414 0.000 0.000 -16.414 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.376 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.414 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.376000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.414000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE102:102. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.52773 *10**21 V / m**2 V20 TOT/SRF= 0.45703 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26386 0.00000 0.00000 -0.26386 0.00000 0.00000 0.00000 -0.26386 0.00000 0.00000 -0.26386 0.00000 0.00000 0.00000 0.52773 0.00000 0.00000 0.52773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74738 *10**21 V / m**2 V20 TOT/SRF= -4.11136 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37369 0.00000 0.00000 2.37369 0.00000 0.00000 0.00000 2.37369 0.00000 0.00000 2.37369 0.00000 0.00000 0.00000 -4.74738 0.00000 0.00000 -4.74738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.455 0.000 0.000 -693.455 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.406 0.000 0.000 -16.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546674E-02 :DEN : DENSITY INTEGRALS = -5974.753958 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54072 -0.46605 v5,v5c,v5x -1.36822 -0.60055 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67543 v5,v5c,v5x 0.00277 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505118 -3.5505118 -3.5425346 -3.5425346 -3.5411073 :EIG00006: -3.5392979 -2.9737136 -2.9733459 -2.1787142 -2.1786618 :EIG00011: -2.1781271 -2.1779725 -2.1771913 -2.1771913 -2.1770591 :EIG00016: -2.1770591 -2.1760701 -2.1760327 -0.4963052 -0.3970939 :EIG00021: -0.0042759 0.0928399 0.1388811 0.1388811 0.1747736 :EIG00026: 0.2345494 0.2345494 0.2746566 0.2941385 0.3494055 :EIG00031: 0.3573022 0.3573022 0.3963548 0.4764330 0.5779348 :EIG00036: 0.5779348 0.6146025 0.7296367 0.7630075 0.8250423 :EIG00041: 0.8250423 0.8257568 0.9270562 1.0974707 1.1368187 :EIG00046: 1.1368187 1.1624301 1.2066306 1.2195354 1.2195354 :EIG00051: 1.3338668 1.3739640 1.5009937 1.5082236 1.5082236 :EIG00056: 1.6336651 1.6336651 1.6419413 1.7082872 1.7082872 :EIG00061: 1.7563983 1.7744424 1.8146040 1.9697724 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125075 0.178389 2.00000000 :BAN00025: 25 0.140700 0.207378 2.00000000 :BAN00026: 26 0.181983 0.245637 2.00000000 :BAN00027: 27 0.209216 0.251920 2.00000000 :BAN00028: 28 0.217430 0.298357 2.00000000 :BAN00029: 29 0.223644 0.316545 2.00000000 :BAN00030: 30 0.232004 0.349406 1.95516893 :BAN00031: 31 0.288273 0.366969 1.88905307 :BAN00032: 32 0.288368 0.371003 1.86205883 :BAN00033: 33 0.323776 0.460541 0.18068659 :BAN00034: 34 0.324527 0.484698 0.11303258 :BAN00035: 35 0.404230 0.577935 0.00000000 :BAN00036: 36 0.404254 0.578066 0.00000000 :BAN00037: 37 0.614603 0.792981 0.00000000 :BAN00038: 38 0.626716 0.816511 0.00000000 :BAN00039: 39 0.691286 0.863237 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3557 1.2642 1.2159 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1566 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.523108 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.786666 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619257 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131132 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529854762 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5486404035 = 26.1661093938 sum_i Sigma_oo(i)*n(i)/2= 81.8218049785 *n/2= 81.8048166948 :EORB -0.62564642993 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443868059 Ry :2S 001: 2S -59.370625600 Ry :2PP001: 2P* -51.072590939 Ry :2P 001: 2P -50.155188763 Ry :3S 001: 3S -6.038125613 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.039 0.000 0.000 548.039 :1S 002: 1S -860.283053047 Ry :2S 002: 2S -108.414982529 Ry :2PP002: 2P* -96.771595579 Ry :2P 002: 2P -94.084303244 Ry :3S 002: 3S -13.171686203 Ry :3PP002: 3P* -9.260632643 Ry :3P 002: 3P -8.891576138 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963019 0.000000 14883.116087 14889.079106 :RTO002: 2 39.155426 0.000000 34991.579136 35030.734562 :RTO003: 3 13.991893 0.000000 0.000000 13.991893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487066 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192571 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552502 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488802 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192279 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001841 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0002757 for atom 1 spin 1) 0.0001700 :BIG check (qbig,qrms,qtot) 0.919D-04 0.137D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88558 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.259D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.252D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 1.2268 Expected 0.9966 Next 0.8433 All 1.1750 :INFO : Bounds 0.818D-01 0.200D+00 0.119D+00 0.818D-01 :DIRM : MEMORY 8/8 RESCALE 4.580 RED 1.227 PRED 0.997 NEXT 0.843 :INFO : DMIXM and Projections 0.818D-01 0.843D+00 :DIRP : |BROYD|= 0.567D-04 |PRATT|= 0.112D-03 ANGLE= 103.4 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.340D-03 ANGLE= 69.4 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192296 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266645 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.416 0.000 0.000 -145.416 partial forces :FOR003: 3.ATOM 16.406 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.416 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.416000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.406000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE103:103. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.52676 *10**21 V / m**2 V20 TOT/SRF= 0.45618 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26338 0.00000 0.00000 -0.26338 0.00000 0.00000 0.00000 -0.26338 0.00000 0.00000 -0.26338 0.00000 0.00000 0.00000 0.52676 0.00000 0.00000 0.52676 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74752 *10**21 V / m**2 V20 TOT/SRF= -4.11148 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37376 0.00000 0.00000 2.37376 0.00000 0.00000 0.00000 2.37376 0.00000 0.00000 2.37376 0.00000 0.00000 0.00000 -4.74752 0.00000 0.00000 -4.74752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.503 0.000 0.000 -693.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.406 0.000 0.000 -16.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056359E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056359E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546717E-02 :DEN : DENSITY INTEGRALS = -5974.753751 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54071 -0.46605 v5,v5c,v5x -1.36822 -0.60054 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505172 -3.5505172 -3.5425400 -3.5425400 -3.5411079 :EIG00006: -3.5392985 -2.9737154 -2.9733477 -2.1787145 -2.1786621 :EIG00011: -2.1781274 -2.1779728 -2.1771913 -2.1771913 -2.1770591 :EIG00016: -2.1770591 -2.1760699 -2.1760325 -0.4963053 -0.3970941 :EIG00021: -0.0042759 0.0928379 0.1388798 0.1388798 0.1747696 :EIG00026: 0.2345484 0.2345484 0.2746556 0.2941373 0.3494004 :EIG00031: 0.3573006 0.3573006 0.3963494 0.4764325 0.5779334 :EIG00036: 0.5779334 0.6146023 0.7296346 0.7630069 0.8250419 :EIG00041: 0.8250419 0.8257564 0.9270558 1.0974700 1.1368183 :EIG00046: 1.1368183 1.1624295 1.2066303 1.2195348 1.2195348 :EIG00051: 1.3338659 1.3739637 1.5009933 1.5082231 1.5082231 :EIG00056: 1.6336646 1.6336646 1.6419413 1.7082867 1.7082867 :EIG00061: 1.7563977 1.7744421 1.8146027 1.9697718 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125074 0.178388 2.00000000 :BAN00025: 25 0.140699 0.207377 2.00000000 :BAN00026: 26 0.181981 0.245636 2.00000000 :BAN00027: 27 0.209213 0.251917 2.00000000 :BAN00028: 28 0.217429 0.298356 2.00000000 :BAN00029: 29 0.223643 0.316544 2.00000000 :BAN00030: 30 0.232003 0.349401 1.95516233 :BAN00031: 31 0.288271 0.366968 1.88907104 :BAN00032: 32 0.288365 0.371001 1.86206132 :BAN00033: 33 0.323773 0.460539 0.18067660 :BAN00034: 34 0.324525 0.484697 0.11302870 :BAN00035: 35 0.404227 0.577933 0.00000000 :BAN00036: 36 0.404252 0.578065 0.00000000 :BAN00037: 37 0.614602 0.792980 0.00000000 :BAN00038: 38 0.626715 0.816510 0.00000000 :BAN00039: 39 0.691285 0.863237 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155945 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3557 1.2642 1.2159 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1566 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.524501 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849414 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2459 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.786560 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619256 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131131 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529951175 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5486404035 = 26.1661093938 sum_i Sigma_oo(i)*n(i)/2= 81.8218049785 *n/2= 81.8048166948 :EORB -0.62564642993 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443869395 Ry :2S 001: 2S -59.370630840 Ry :2PP001: 2P* -51.072595751 Ry :2P 001: 2P -50.155193611 Ry :3S 001: 3S -6.038129684 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.071 0.000 0.000 548.071 :1S 002: 1S -860.283053773 Ry :2S 002: 2S -108.414983167 Ry :2PP002: 2P* -96.771596248 Ry :2P 002: 2P -94.084303909 Ry :3S 002: 3S -13.171686239 Ry :3PP002: 3P* -9.260632688 Ry :3P 002: 3P -8.891576176 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963010 0.000000 14883.115901 14889.078911 :RTO002: 2 39.155415 0.000000 34991.578919 35030.734334 :RTO003: 3 13.991903 0.000000 0.000000 13.991903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551370 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192555 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192296 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002547 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000507 :DIS : CHARGE DISTANCE ( 0.0002547 for atom 1 spin 1) 0.0001648 :BIG check (qbig,qrms,qtot) 0.849D-04 0.131D-03 0.165D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88557 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.249D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.206D+01 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.9861 Expected 0.8433 Next 0.8512 All 0.9674 :INFO : Bounds 0.846D-01 0.200D+00 0.117D+00 0.846D-01 :DIRM : MEMORY 8/8 RESCALE 4.383 RED 0.986 PRED 0.843 NEXT 0.851 :INFO : DMIXM and Projections 0.846D-01 0.851D+00 :DIRP : |BROYD|= 0.298D-03 |PRATT|= 0.112D-03 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.673D-03 |PRATT|= 0.338D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552486 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488388 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192308 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.432 0.000 0.000 -145.432 partial forces :FOR003: 3.ATOM 16.406 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.432 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.432000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.406000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE104:104. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.52220 *10**21 V / m**2 V20 TOT/SRF= 0.45224 -0.00862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26110 0.00000 0.00000 -0.26110 0.00000 0.00000 0.00000 -0.26110 0.00000 0.00000 -0.26110 0.00000 0.00000 0.00000 0.52220 0.00000 0.00000 0.52220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74680 *10**21 V / m**2 V20 TOT/SRF= -4.11085 0.00363 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37340 0.00000 0.00000 2.37340 0.00000 0.00000 0.00000 2.37340 0.00000 0.00000 2.37340 0.00000 0.00000 0.00000 -4.74680 0.00000 0.00000 -4.74680 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.429 0.000 0.000 -694.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.377 0.000 0.000 -16.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390502E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390502E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056842E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056842E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546562E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546562E-02 :DEN : DENSITY INTEGRALS = -5974.753091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54073 -0.46606 v5,v5c,v5x -1.36824 -0.60056 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505320 -3.5505320 -3.5425549 -3.5425549 -3.5411088 :EIG00006: -3.5392995 -2.9737126 -2.9733450 -2.1787243 -2.1786719 :EIG00011: -2.1781373 -2.1779827 -2.1771999 -2.1771999 -2.1770677 :EIG00016: -2.1770677 -2.1760781 -2.1760407 -0.4963109 -0.3971006 :EIG00021: -0.0042736 0.0928308 0.1388737 0.1388737 0.1747570 :EIG00026: 0.2345424 0.2345424 0.2746542 0.2941333 0.3493855 :EIG00031: 0.3572965 0.3572965 0.3963335 0.4764338 0.5779288 :EIG00036: 0.5779288 0.6146016 0.7296282 0.7630069 0.8250448 :EIG00041: 0.8250448 0.8257549 0.9270576 1.0974779 1.1368200 :EIG00046: 1.1368200 1.1624327 1.2066337 1.2195344 1.2195344 :EIG00051: 1.3338650 1.3739613 1.5009946 1.5082245 1.5082245 :EIG00056: 1.6336683 1.6336683 1.6419405 1.7082881 1.7082881 :EIG00061: 1.7564000 1.7744427 1.8146026 1.9697778 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125068 0.178382 2.00000000 :BAN00025: 25 0.140694 0.207375 2.00000000 :BAN00026: 26 0.181974 0.245629 2.00000000 :BAN00027: 27 0.209202 0.251906 2.00000000 :BAN00028: 28 0.217423 0.298351 2.00000000 :BAN00029: 29 0.223639 0.316541 2.00000000 :BAN00030: 30 0.232003 0.349386 1.95514140 :BAN00031: 31 0.288263 0.366963 1.88912880 :BAN00032: 32 0.288357 0.370997 1.86207292 :BAN00033: 33 0.323767 0.460535 0.18064112 :BAN00034: 34 0.324518 0.484695 0.11301575 :BAN00035: 35 0.404221 0.577929 0.00000000 :BAN00036: 36 0.404245 0.578060 0.00000000 :BAN00037: 37 0.614602 0.792980 0.00000000 :BAN00038: 38 0.626717 0.816507 0.00000000 :BAN00039: 39 0.691285 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43080 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3557 1.2643 1.2159 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1567 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.528551 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2459 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.785922 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619236 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131122 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530404296 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5486404035 = 26.1661093938 sum_i Sigma_oo(i)*n(i)/2= 81.8218049785 *n/2= 81.8048166948 :EORB -0.62564642993 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443859971 Ry :2S 001: 2S -59.370636074 Ry :2PP001: 2P* -51.072599246 Ry :2P 001: 2P -50.155197260 Ry :3S 001: 3S -6.038140368 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.663 0.000 0.000 548.663 :1S 002: 1S -860.283053456 Ry :2S 002: 2S -108.414983814 Ry :2PP002: 2P* -96.771596547 Ry :2P 002: 2P -94.084304252 Ry :3S 002: 3S -13.171695094 Ry :3PP002: 3P* -9.260641612 Ry :3P 002: 3P -8.891585263 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963005 0.000000 14883.117820 14889.080826 :RTO002: 2 39.155705 0.000000 34991.578973 35030.734678 :RTO003: 3 13.991902 0.000000 0.000000 13.991902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487073 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552486 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488388 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192308 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001933 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001377 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000466 :DIS : CHARGE DISTANCE ( 0.0001933 for atom 1 spin 1) 0.0001259 :BIG check (qbig,qrms,qtot) 0.644D-04 0.987D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88558 DISTAN 0.860D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.219D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.191D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 0.8473 Expected 0.8512 Next 0.7995 All 0.8738 :INFO : Bounds 0.968D-01 0.200D+00 0.125D+00 0.968D-01 :DIRM : MEMORY 8/8 RESCALE 4.236 RED 0.847 PRED 0.851 NEXT 0.800 :INFO : DMIXM and Projections 0.968D-01 0.800D+00 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.101D-03 ANGLE= 37.8 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.337D-03 ANGLE= 30.6 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487799 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192325 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266661 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.766 0.000 0.000 -145.766 partial forces :FOR003: 3.ATOM 16.377 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.766 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.766000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.377000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE105:105. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.51513 *10**21 V / m**2 V20 TOT/SRF= 0.44611 -0.00860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25756 0.00000 0.00000 -0.25756 0.00000 0.00000 0.00000 -0.25756 0.00000 0.00000 -0.25756 0.00000 0.00000 0.00000 0.51513 0.00000 0.00000 0.51513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74869 *10**21 V / m**2 V20 TOT/SRF= -4.11248 0.00359 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37434 0.00000 0.00000 2.37434 0.00000 0.00000 0.00000 2.37434 0.00000 0.00000 2.37434 0.00000 0.00000 0.00000 -4.74869 0.00000 0.00000 -4.74869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.175 0.000 0.000 -695.175 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.362 0.000 0.000 -16.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057302E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057302E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546332E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546332E-02 :DEN : DENSITY INTEGRALS = -5974.751419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54074 -0.46607 v5,v5c,v5x -1.36825 -0.60057 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505557 -3.5505557 -3.5425788 -3.5425788 -3.5411064 :EIG00006: -3.5392971 -2.9737055 -2.9733378 -2.1787454 -2.1786930 :EIG00011: -2.1781583 -2.1780037 -2.1772191 -2.1772191 -2.1770869 :EIG00016: -2.1770869 -2.1760967 -2.1760593 -0.4963167 -0.3971094 :EIG00021: -0.0042713 0.0928231 0.1388683 0.1388683 0.1747403 :EIG00026: 0.2345360 0.2345360 0.2746539 0.2941320 0.3493636 :EIG00031: 0.3572921 0.3572921 0.3963089 0.4764321 0.5779202 :EIG00036: 0.5779202 0.6146009 0.7296210 0.7630071 0.8250467 :EIG00041: 0.8250467 0.8257545 0.9270591 1.0974834 1.1368229 :EIG00046: 1.1368229 1.1624339 1.2066344 1.2195320 1.2195320 :EIG00051: 1.3338608 1.3739588 1.5009964 1.5082231 1.5082231 :EIG00056: 1.6336717 1.6336717 1.6419466 1.7082907 1.7082907 :EIG00061: 1.7564014 1.7744478 1.8145996 1.9697817 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125063 0.178375 2.00000000 :BAN00025: 25 0.140689 0.207371 2.00000000 :BAN00026: 26 0.181966 0.245622 2.00000000 :BAN00027: 27 0.209189 0.251894 2.00000000 :BAN00028: 28 0.217419 0.298348 2.00000000 :BAN00029: 29 0.223636 0.316540 2.00000000 :BAN00030: 30 0.232004 0.349364 1.95510940 :BAN00031: 31 0.288256 0.366959 1.88921823 :BAN00032: 32 0.288347 0.370992 1.86208446 :BAN00033: 33 0.323761 0.460529 0.18058970 :BAN00034: 34 0.324512 0.484690 0.11299820 :BAN00035: 35 0.404211 0.577920 0.00000000 :BAN00036: 36 0.404235 0.578051 0.00000000 :BAN00037: 37 0.614601 0.792979 0.00000000 :BAN00038: 38 0.626716 0.816505 0.00000000 :BAN00039: 39 0.691285 0.863237 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3556 1.2644 1.2160 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1567 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.536201 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849439 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2459 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.785095 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531139992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5486404035 = 26.1661093938 sum_i Sigma_oo(i)*n(i)/2= 81.8218049785 *n/2= 81.8048166948 :EORB -0.62564642993 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443865529 Ry :2S 001: 2S -59.370655109 Ry :2PP001: 2P* -51.072616800 Ry :2P 001: 2P -50.155214943 Ry :3S 001: 3S -6.038156793 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.177 0.000 0.000 549.177 :1S 002: 1S -860.283065874 Ry :2S 002: 2S -108.414996276 Ry :2PP002: 2P* -96.771608752 Ry :2P 002: 2P -94.084316488 Ry :3S 002: 3S -13.171715342 Ry :3PP002: 3P* -9.260661858 Ry :3P 002: 3P -8.891605644 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962922 0.000000 14883.120167 14889.083089 :RTO002: 2 39.156133 0.000000 34991.579420 35030.735553 :RTO003: 3 13.991869 0.000000 0.000000 13.991869 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552349 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487258 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487799 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192325 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000413 :DIS : CHARGE DISTANCE ( 0.0000912 for atom 1 spin 1) 0.0000672 :BIG check (qbig,qrms,qtot) 0.304D-04 0.497D-04 0.672D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88562 DISTAN 0.637D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.157D-02 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.7283 Expected 0.7995 Next 0.4015 All 0.7181 :INFO : Bounds 0.135D+00 0.200D+00 0.249D+00 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 0.728 PRED 0.800 NEXT 0.402 :INFO : DMIXM and Projections 0.135D+00 0.402D+00 :DIRP : |BROYD|= 0.554D-03 |PRATT|= 0.100D-03 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.208D-02 |PRATT|= 0.336D-03 ANGLE= 7.5 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192228 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266671 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.998 0.000 0.000 -145.998 partial forces :FOR003: 3.ATOM 16.362 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.998 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.362000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE106:106. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51347 *10**21 V / m**2 V20 TOT/SRF= 0.44468 -0.00862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25673 0.00000 0.00000 -0.25673 0.00000 0.00000 0.00000 -0.25673 0.00000 0.00000 -0.25673 0.00000 0.00000 0.00000 0.51347 0.00000 0.00000 0.51347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75527 *10**21 V / m**2 V20 TOT/SRF= -4.11819 0.00360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37764 0.00000 0.00000 2.37764 0.00000 0.00000 0.00000 2.37764 0.00000 0.00000 2.37764 0.00000 0.00000 0.00000 -4.75527 0.00000 0.00000 -4.75527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11070 *10**21 V / m**2 V20 TOT/SRF= -0.09587 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11070 0.00000 0.00000 -0.11070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.893 0.000 0.000 -694.893 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.378 0.000 0.000 -16.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392989E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392989E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058333E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058333E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545781E-02 :DEN : DENSITY INTEGRALS = -5974.749282 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36827 -0.60058 -0.76769 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67545 v5,v5c,v5x 0.00278 0.67823 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505719 -3.5505719 -3.5425952 -3.5425952 -3.5411156 :EIG00006: -3.5393063 -2.9736759 -2.9733082 -2.1787679 -2.1787155 :EIG00011: -2.1781803 -2.1780257 -2.1772415 -2.1772415 -2.1771093 :EIG00016: -2.1771093 -2.1761195 -2.1760821 -0.4963189 -0.3971146 :EIG00021: -0.0042722 0.0928199 0.1388639 0.1388639 0.1747319 :EIG00026: 0.2345324 0.2345324 0.2746506 0.2941291 0.3493521 :EIG00031: 0.3572868 0.3572868 0.3962941 0.4764285 0.5779127 :EIG00036: 0.5779127 0.6146024 0.7296218 0.7630080 0.8250475 :EIG00041: 0.8250475 0.8257595 0.9270614 1.0974889 1.1368289 :EIG00046: 1.1368289 1.1624329 1.2066329 1.2195318 1.2195318 :EIG00051: 1.3338586 1.3739599 1.5009996 1.5082205 1.5082205 :EIG00056: 1.6336765 1.6336765 1.6419587 1.7082928 1.7082928 :EIG00061: 1.7564039 1.7744597 1.8145963 1.9697855 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125061 0.178373 2.00000000 :BAN00025: 25 0.140686 0.207365 2.00000000 :BAN00026: 26 0.181963 0.245618 2.00000000 :BAN00027: 27 0.209182 0.251885 2.00000000 :BAN00028: 28 0.217415 0.298343 2.00000000 :BAN00029: 29 0.223636 0.316537 2.00000000 :BAN00030: 30 0.232004 0.349353 1.95509619 :BAN00031: 31 0.288251 0.366954 1.88924896 :BAN00032: 32 0.288340 0.370988 1.86209079 :BAN00033: 33 0.323752 0.460524 0.18057574 :BAN00034: 34 0.324503 0.484685 0.11298833 :BAN00035: 35 0.404202 0.577913 0.00000000 :BAN00036: 36 0.404227 0.578044 0.00000000 :BAN00037: 37 0.614602 0.792980 0.00000000 :BAN00038: 38 0.626714 0.816507 0.00000000 :BAN00039: 39 0.691285 0.863243 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3556 1.2644 1.2160 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1568 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.537885 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849455 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6054 0.1383 0.0584 0.2459 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.784992 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531759408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5486404035 = 26.1661093938 sum_i Sigma_oo(i)*n(i)/2= 81.8218049785 *n/2= 81.8048166948 :EORB -0.62564642993 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443924337 Ry :2S 001: 2S -59.370687304 Ry :2PP001: 2P* -51.072652301 Ry :2P 001: 2P -50.155250152 Ry :3S 001: 3S -6.038171874 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.078 0.000 0.000 549.078 :1S 002: 1S -860.283081580 Ry :2S 002: 2S -108.415011508 Ry :2PP002: 2P* -96.771623715 Ry :2P 002: 2P -94.084331481 Ry :3S 002: 3S -13.171739082 Ry :3PP002: 3P* -9.260685422 Ry :3P 002: 3P -8.891629300 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962846 0.000000 14883.123377 14889.086223 :RTO002: 2 39.156533 0.000000 34991.581962 35030.738495 :RTO003: 3 13.991688 0.000000 0.000000 13.991688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487417 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192228 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000987 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000147 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0000987 for atom 1 spin 1) 0.0000448 :BIG check (qbig,qrms,qtot) 0.329D-04 0.416D-04 0.448D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88580 DISTAN 0.231D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.755D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.602D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.165D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 0.4253 Expected 0.4015 Next 0.4838 All 0.4713 :INFO : Bounds 0.270D+00 0.200D+00 0.207D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.030 RED 0.425 PRED 0.402 NEXT 0.484 :INFO : DMIXM and Projections 0.200D+00 0.484D+00 :DIRP : |BROYD|= 0.198D-03 |PRATT|= 0.530D-04 ANGLE= 21.4 DEGREES :DIRB : |BROYD|= 0.438D-03 |PRATT|= 0.235D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487376 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266684 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.815 0.000 0.000 -145.815 partial forces :FOR003: 3.ATOM 16.378 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.815 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.815000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.378000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE107:107. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51636 *10**21 V / m**2 V20 TOT/SRF= 0.44718 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25818 0.00000 0.00000 -0.25818 0.00000 0.00000 0.00000 -0.25818 0.00000 0.00000 -0.25818 0.00000 0.00000 0.00000 0.51636 0.00000 0.00000 0.51636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75540 *10**21 V / m**2 V20 TOT/SRF= -4.11829 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37770 0.00000 0.00000 2.37770 0.00000 0.00000 0.00000 2.37770 0.00000 0.00000 2.37770 0.00000 0.00000 0.00000 -4.75540 0.00000 0.00000 -4.75540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.751 0.000 0.000 -694.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.377 0.000 0.000 -16.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393118E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393118E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058781E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058781E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545681E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545681E-02 :DEN : DENSITY INTEGRALS = -5974.750417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36827 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67545 v5,v5c,v5x 0.00278 0.67823 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505550 -3.5505550 -3.5425782 -3.5425782 -3.5411127 :EIG00006: -3.5393033 -2.9736739 -2.9733062 -2.1787603 -2.1787079 :EIG00011: -2.1781726 -2.1780180 -2.1772350 -2.1772350 -2.1771028 :EIG00016: -2.1771028 -2.1761134 -2.1760760 -0.4963173 -0.3971116 :EIG00021: -0.0042715 0.0928255 0.1388681 0.1388681 0.1747435 :EIG00026: 0.2345363 0.2345363 0.2746546 0.2941335 0.3493677 :EIG00031: 0.3572918 0.3572918 0.3963106 0.4764314 0.5779187 :EIG00036: 0.5779187 0.6146039 0.7296285 0.7630105 0.8250490 :EIG00041: 0.8250490 0.8257619 0.9270633 1.0974917 1.1368300 :EIG00046: 1.1368300 1.1624348 1.2066355 1.2195348 1.2195348 :EIG00051: 1.3338627 1.3739616 1.5010015 1.5082231 1.5082231 :EIG00056: 1.6336783 1.6336783 1.6419581 1.7082936 1.7082936 :EIG00061: 1.7564065 1.7744605 1.8146006 1.9697882 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125065 0.178378 2.00000000 :BAN00025: 25 0.140690 0.207370 2.00000000 :BAN00026: 26 0.181968 0.245622 2.00000000 :BAN00027: 27 0.209192 0.251895 2.00000000 :BAN00028: 28 0.217420 0.298348 2.00000000 :BAN00029: 29 0.223639 0.316541 2.00000000 :BAN00030: 30 0.232005 0.349368 1.95511511 :BAN00031: 31 0.288258 0.366959 1.88919635 :BAN00032: 32 0.288349 0.370992 1.86208569 :BAN00033: 33 0.323759 0.460530 0.18060331 :BAN00034: 34 0.324510 0.484690 0.11299954 :BAN00035: 35 0.404211 0.577919 0.00000000 :BAN00036: 36 0.404236 0.578050 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626717 0.816511 0.00000000 :BAN00039: 39 0.691289 0.863244 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3556 1.2643 1.2160 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1567 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.533745 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6054 0.1383 0.0584 0.2459 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.785344 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131096 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531322250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5486404035 = 26.1661093938 sum_i Sigma_oo(i)*n(i)/2= 81.8218049785 *n/2= 81.8048166948 :EORB -0.62564642993 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443917727 Ry :2S 001: 2S -59.370667558 Ry :2PP001: 2P* -51.072633949 Ry :2P 001: 2P -50.155231682 Ry :3S 001: 3S -6.038158556 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.984 0.000 0.000 548.984 :1S 002: 1S -860.283070375 Ry :2S 002: 2S -108.415001080 Ry :2PP002: 2P* -96.771613104 Ry :2P 002: 2P -94.084320894 Ry :3S 002: 3S -13.171732053 Ry :3PP002: 3P* -9.260678400 Ry :3P 002: 3P -8.891622341 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962901 0.000000 14883.123914 14889.086815 :RTO002: 2 39.156481 0.000000 34991.582723 35030.739204 :RTO003: 3 13.991677 0.000000 0.000000 13.991677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505081 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552434 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487486 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487376 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000165 :DIS : CHARGE DISTANCE ( 0.0000165 for atom 3 spin 1) 0.0000135 :BIG check (qbig,qrms,qtot) 0.550D-05 0.987D-05 0.135D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.906D-04 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.250D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.138D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 0.3634 Expected 0.4838 Next 0.2998 All 0.3346 :INFO : Bounds 0.400D+00 0.200D+00 0.334D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.933 RED 0.363 PRED 0.484 NEXT 0.300 :INFO : DMIXM and Projections 0.200D+00 0.300D+00 :DIRP : |BROYD|= 0.509D-04 |PRATT|= 0.203D-04 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.784D-04 ANGLE= 22.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487436 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266676 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.767 0.000 0.000 -145.767 partial forces :FOR003: 3.ATOM 16.377 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.767 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.767000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.377000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE108:108. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51486 *10**21 V / m**2 V20 TOT/SRF= 0.44588 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25743 0.00000 0.00000 -0.25743 0.00000 0.00000 0.00000 -0.25743 0.00000 0.00000 -0.25743 0.00000 0.00000 0.00000 0.51486 0.00000 0.00000 0.51486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75613 *10**21 V / m**2 V20 TOT/SRF= -4.11893 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37806 0.00000 0.00000 2.37806 0.00000 0.00000 0.00000 2.37806 0.00000 0.00000 2.37806 0.00000 0.00000 0.00000 -4.75613 0.00000 0.00000 -4.75613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.892 0.000 0.000 -694.892 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393311E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393311E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545753E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545753E-02 :DEN : DENSITY INTEGRALS = -5974.751100 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67545 v5,v5c,v5x 0.00278 0.67823 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505542 -3.5505542 -3.5425774 -3.5425774 -3.5411061 :EIG00006: -3.5392967 -2.9736833 -2.9733156 -2.1787535 -2.1787011 :EIG00011: -2.1781658 -2.1780112 -2.1772279 -2.1772279 -2.1770957 :EIG00016: -2.1770957 -2.1761062 -2.1760689 -0.4963157 -0.3971095 :EIG00021: -0.0042697 0.0928257 0.1388702 0.1388702 0.1747431 :EIG00026: 0.2345381 0.2345381 0.2746583 0.2941374 0.3493676 :EIG00031: 0.3572941 0.3572941 0.3963104 0.4764337 0.5779213 :EIG00036: 0.5779213 0.6146047 0.7296289 0.7630123 0.8250495 :EIG00041: 0.8250495 0.8257629 0.9270643 1.0974921 1.1368298 :EIG00046: 1.1368298 1.1624355 1.2066380 1.2195356 1.2195356 :EIG00051: 1.3338635 1.3739621 1.5010026 1.5082246 1.5082246 :EIG00056: 1.6336785 1.6336785 1.6419583 1.7082937 1.7082937 :EIG00061: 1.7564076 1.7744608 1.8146012 1.9697890 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140692 0.207373 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209192 0.251896 2.00000000 :BAN00028: 28 0.217422 0.298352 2.00000000 :BAN00029: 29 0.223640 0.316544 2.00000000 :BAN00030: 30 0.232006 0.349368 1.95511079 :BAN00031: 31 0.288260 0.366961 1.88920934 :BAN00032: 32 0.288351 0.370994 1.86208767 :BAN00033: 33 0.323762 0.460532 0.18059353 :BAN00034: 34 0.324513 0.484692 0.11299867 :BAN00035: 35 0.404214 0.577921 0.00000000 :BAN00036: 36 0.404238 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626718 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156046 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3556 1.2644 1.2160 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1567 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.535512 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849457 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6054 0.1383 0.0584 0.2459 0.0101 0.2692 :VZZ002: EFG INSIDE SPHERE 2 = -4.785199 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619207 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131097 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531140278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5486404035 = 26.1661093938 sum_i Sigma_oo(i)*n(i)/2= 81.8218049785 *n/2= 81.8048166948 :EORB -0.62564642993 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904407 Ry :2S 001: 2S -59.370658811 Ry :2PP001: 2P* -51.072624589 Ry :2P 001: 2P -50.155222378 Ry :3S 001: 3S -6.038155654 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.078 0.000 0.000 549.078 :1S 002: 1S -860.283061506 Ry :2S 002: 2S -108.414992397 Ry :2PP002: 2P* -96.771604389 Ry :2P 002: 2P -94.084312183 Ry :3S 002: 3S -13.171724709 Ry :3PP002: 3P* -9.260671115 Ry :3P 002: 3P -8.891615104 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962915 0.000000 14883.123988 14889.086903 :RTO002: 2 39.156405 0.000000 34991.582721 35030.739126 :RTO003: 3 13.991733 0.000000 0.000000 13.991733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505217 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487439 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192068 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487436 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000082 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000032 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000082 for atom 1 spin 1) 0.0000048 :BIG check (qbig,qrms,qtot) 0.274D-05 0.380D-05 0.480D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.408D-04 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.734D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.129D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.3805 Expected 0.2998 Next 0.5136 All 0.3053 :INFO : Bounds 0.400D+00 0.200D+00 0.195D+00 0.195D+00 :DIRM : MEMORY 8/8 RESCALE 3.732 RED 0.380 PRED 0.300 NEXT 0.514 :INFO : DMIXM and Projections 0.195D+00 0.514D+00 :DIRP : |BROYD|= 0.123D-04 |PRATT|= 0.846D-05 ANGLE= 15.9 DEGREES :DIRB : |BROYD|= 0.305D-04 |PRATT|= 0.232D-04 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.195 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487433 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192083 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.266674 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.814 0.000 0.000 -145.814 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.814 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.814000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE109:109. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51486 *10**21 V / m**2 V20 TOT/SRF= 0.44588 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25743 0.00000 0.00000 -0.25743 0.00000 0.00000 0.00000 -0.25743 0.00000 0.00000 -0.25743 0.00000 0.00000 0.00000 0.51486 0.00000 0.00000 0.51486 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75618 *10**21 V / m**2 V20 TOT/SRF= -4.11897 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37809 0.00000 0.00000 2.37809 0.00000 0.00000 0.00000 2.37809 0.00000 0.00000 2.37809 0.00000 0.00000 0.00000 -4.75618 0.00000 0.00000 -4.75618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.929 0.000 0.000 -694.929 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393354E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393354E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058804E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058804E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545750E-02 :DEN : DENSITY INTEGRALS = -5974.751073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505544 -3.5505544 -3.5425776 -3.5425776 -3.5411064 :EIG00006: -3.5392970 -2.9736845 -2.9733168 -2.1787536 -2.1787012 :EIG00011: -2.1781658 -2.1780112 -2.1772279 -2.1772279 -2.1770957 :EIG00016: -2.1770957 -2.1761062 -2.1760688 -0.4963156 -0.3971094 :EIG00021: -0.0042694 0.0928258 0.1388701 0.1388701 0.1747430 :EIG00026: 0.2345381 0.2345381 0.2746582 0.2941372 0.3493675 :EIG00031: 0.3572939 0.3572939 0.3963102 0.4764340 0.5779213 :EIG00036: 0.5779213 0.6146048 0.7296288 0.7630123 0.8250497 :EIG00041: 0.8250497 0.8257628 0.9270644 1.0974923 1.1368298 :EIG00046: 1.1368298 1.1624355 1.2066383 1.2195356 1.2195356 :EIG00051: 1.3338635 1.3739621 1.5010028 1.5082248 1.5082248 :EIG00056: 1.6336786 1.6336786 1.6419584 1.7082937 1.7082937 :EIG00061: 1.7564077 1.7744607 1.8146013 1.9697891 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140692 0.207373 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209192 0.251896 2.00000000 :BAN00028: 28 0.217422 0.298352 2.00000000 :BAN00029: 29 0.223640 0.316544 2.00000000 :BAN00030: 30 0.232007 0.349368 1.95511056 :BAN00031: 31 0.288260 0.366961 1.88920961 :BAN00032: 32 0.288350 0.370994 1.86208789 :BAN00033: 33 0.323762 0.460532 0.18059363 :BAN00034: 34 0.324513 0.484692 0.11299831 :BAN00035: 35 0.404214 0.577921 0.00000000 :BAN00036: 36 0.404238 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556866 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849769 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766859 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529302565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443903787 Ry :2S 001: 2S -59.370659066 Ry :2PP001: 2P* -51.072624751 Ry :2P 001: 2P -50.155222548 Ry :3S 001: 3S -6.038155940 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.103 0.000 0.000 549.103 :1S 002: 1S -860.283062619 Ry :2S 002: 2S -108.414993173 Ry :2PP002: 2P* -96.771605231 Ry :2P 002: 2P -94.084313016 Ry :3S 002: 3S -13.171724724 Ry :3PP002: 3P* -9.260671133 Ry :3P 002: 3P -8.891615112 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963106 0.000000 14883.124096 14889.087202 :RTO002: 2 39.158628 0.000000 34991.582741 35030.741369 :RTO003: 3 13.991747 0.000000 0.000000 13.991747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508829 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490558 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192994 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487433 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192083 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005262 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000850 :DIS : CHARGE DISTANCE ( 0.0005262 for atom 1 spin 1) 0.0002969 :BIG check (qbig,qrms,qtot) 0.175D-03 0.246D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.353D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.656D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.128D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 42.4618 Expected 0.5136 Next 0.0154 All 46.7451 :INFO : Bounds 0.974D-01 0.200D+00 0.648D+01 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 3.627 RED 42.462 PRED 0.514 NEXT 0.015 :INFO : DMIXM and Projections 0.974D-01 0.154D-01 :DIRP : |BROYD|= 0.847D-05 |PRATT|= 0.148D-03 ANGLE= 77.5 DEGREES :DIRB : |BROYD|= 0.283D-04 |PRATT|= 0.541D-03 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487427 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.826 0.000 0.000 -145.826 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.826 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.826000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE110:110. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51491 *10**21 V / m**2 V20 TOT/SRF= 0.44592 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25745 0.00000 0.00000 -0.25745 0.00000 0.00000 0.00000 -0.25745 0.00000 0.00000 -0.25745 0.00000 0.00000 0.00000 0.51491 0.00000 0.00000 0.51491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75613 *10**21 V / m**2 V20 TOT/SRF= -4.11893 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37807 0.00000 0.00000 2.37807 0.00000 0.00000 0.00000 2.37807 0.00000 0.00000 2.37807 0.00000 0.00000 0.00000 -4.75613 0.00000 0.00000 -4.75613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.899 0.000 0.000 -694.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.373 0.000 0.000 -16.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058796E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545746E-02 :DEN : DENSITY INTEGRALS = -5974.751042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505543 -3.5505543 -3.5425775 -3.5425775 -3.5411064 :EIG00006: -3.5392970 -2.9736831 -2.9733154 -2.1787541 -2.1787017 :EIG00011: -2.1781664 -2.1780118 -2.1772285 -2.1772285 -2.1770963 :EIG00016: -2.1770963 -2.1761068 -2.1760695 -0.4963158 -0.3971096 :EIG00021: -0.0042697 0.0928258 0.1388701 0.1388701 0.1747431 :EIG00026: 0.2345380 0.2345380 0.2746582 0.2941372 0.3493676 :EIG00031: 0.3572940 0.3572940 0.3963103 0.4764337 0.5779211 :EIG00036: 0.5779211 0.6146047 0.7296289 0.7630122 0.8250495 :EIG00041: 0.8250495 0.8257628 0.9270643 1.0974922 1.1368298 :EIG00046: 1.1368298 1.1624354 1.2066379 1.2195355 1.2195355 :EIG00051: 1.3338634 1.3739621 1.5010026 1.5082246 1.5082246 :EIG00056: 1.6336786 1.6336786 1.6419584 1.7082938 1.7082938 :EIG00061: 1.7564076 1.7744608 1.8146012 1.9697890 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140692 0.207372 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209192 0.251896 2.00000000 :BAN00028: 28 0.217422 0.298352 2.00000000 :BAN00029: 29 0.223640 0.316544 2.00000000 :BAN00030: 30 0.232006 0.349368 1.95511092 :BAN00031: 31 0.288260 0.366961 1.88920886 :BAN00032: 32 0.288351 0.370994 1.86208756 :BAN00033: 33 0.323762 0.460532 0.18059402 :BAN00034: 34 0.324513 0.484691 0.11299864 :BAN00035: 35 0.404214 0.577921 0.00000000 :BAN00036: 36 0.404238 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626718 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155460 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556826 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849771 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766896 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000002 :SUM : SUM OF EIGENVALUES = -94.529309052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904888 Ry :2S 001: 2S -59.370659358 Ry :2PP001: 2P* -51.072625137 Ry :2P 001: 2P -50.155222926 Ry :3S 001: 3S -6.038155856 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.083 0.000 0.000 549.083 :1S 002: 1S -860.283062608 Ry :2S 002: 2S -108.414993367 Ry :2PP002: 2P* -96.771605382 Ry :2P 002: 2P -94.084313173 Ry :3S 002: 3S -13.171725373 Ry :3PP002: 3P* -9.260671776 Ry :3P 002: 3P -8.891615759 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963105 0.000000 14883.124033 14889.087137 :RTO002: 2 39.158638 0.000000 34991.582734 35030.741372 :RTO003: 3 13.991739 0.000000 0.000000 13.991739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546524 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192995 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487427 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002810 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000845 :DIS : CHARGE DISTANCE ( 0.0005263 for atom 1 spin 1) 0.0002973 :BIG check (qbig,qrms,qtot) 0.175D-03 0.246D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.353D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.651D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.130D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.9999 Expected 0.0154 Next 0.0071 All 1.0005 :INFO : Bounds 0.973D-01 0.200D+00 0.141D+02 0.973D-01 :DIRM : MEMORY 8/8 RESCALE 3.603 RED 1.000 PRED 0.015 NEXT 0.007 :INFO : DMIXM and Projections 0.973D-01 0.711D-02 :DIRP : |BROYD|= 0.265D-04 |PRATT|= 0.147D-03 ANGLE= 109.3 DEGREES :DIRB : |BROYD|= 0.620D-04 |PRATT|= 0.541D-03 ANGLE= 102.9 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487421 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192071 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264508 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.816 0.000 0.000 -145.816 partial forces :FOR003: 3.ATOM 16.373 0.000 0.000 -16.373 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.816 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.373 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.816000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.373000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE111:111. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51490 *10**21 V / m**2 V20 TOT/SRF= 0.44592 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25745 0.00000 0.00000 -0.25745 0.00000 0.00000 0.00000 -0.25745 0.00000 0.00000 -0.25745 0.00000 0.00000 0.00000 0.51490 0.00000 0.00000 0.51490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75613 *10**21 V / m**2 V20 TOT/SRF= -4.11893 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37806 0.00000 0.00000 2.37806 0.00000 0.00000 0.00000 2.37806 0.00000 0.00000 2.37806 0.00000 0.00000 0.00000 -4.75613 0.00000 0.00000 -4.75613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.995 0.000 0.000 -694.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.370 0.000 0.000 -16.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393404E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393404E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545732E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545732E-02 :DEN : DENSITY INTEGRALS = -5974.750988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505554 -3.5505554 -3.5425786 -3.5425786 -3.5411078 :EIG00006: -3.5392984 -2.9736852 -2.9733175 -2.1787538 -2.1787014 :EIG00011: -2.1781661 -2.1780115 -2.1772281 -2.1772281 -2.1770959 :EIG00016: -2.1770959 -2.1761064 -2.1760690 -0.4963156 -0.3971093 :EIG00021: -0.0042690 0.0928256 0.1388694 0.1388694 0.1747424 :EIG00026: 0.2345376 0.2345376 0.2746575 0.2941361 0.3493667 :EIG00031: 0.3572933 0.3572933 0.3963093 0.4764344 0.5779210 :EIG00036: 0.5779210 0.6146050 0.7296285 0.7630121 0.8250500 :EIG00041: 0.8250500 0.8257627 0.9270645 1.0974929 1.1368299 :EIG00046: 1.1368299 1.1624357 1.2066388 1.2195357 1.2195357 :EIG00051: 1.3338636 1.3739621 1.5010031 1.5082252 1.5082252 :EIG00056: 1.6336790 1.6336790 1.6419583 1.7082937 1.7082937 :EIG00061: 1.7564078 1.7744606 1.8146014 1.9697897 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140691 0.207372 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209191 0.251895 2.00000000 :BAN00028: 28 0.217422 0.298351 2.00000000 :BAN00029: 29 0.223639 0.316544 2.00000000 :BAN00030: 30 0.232007 0.349367 1.95510992 :BAN00031: 31 0.288259 0.366960 1.88921060 :BAN00032: 32 0.288350 0.370994 1.86208877 :BAN00033: 33 0.323761 0.460532 0.18059344 :BAN00034: 34 0.324512 0.484692 0.11299727 :BAN00035: 35 0.404213 0.577921 0.00000000 :BAN00036: 36 0.404237 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155469 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556707 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766805 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529335137 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904139 Ry :2S 001: 2S -59.370660379 Ry :2PP001: 2P* -51.072625969 Ry :2P 001: 2P -50.155223775 Ry :3S 001: 3S -6.038157104 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.146 0.000 0.000 549.146 :1S 002: 1S -860.283064142 Ry :2S 002: 2S -108.414994277 Ry :2PP002: 2P* -96.771606415 Ry :2P 002: 2P -94.084314190 Ry :3S 002: 3S -13.171724962 Ry :3PP002: 3P* -9.260671374 Ry :3P 002: 3P -8.891615343 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963108 0.000000 14883.124305 14889.087413 :RTO002: 2 39.158631 0.000000 34991.582779 35030.741410 :RTO003: 3 13.991752 0.000000 0.000000 13.991752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508749 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487421 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192071 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000845 :DIS : CHARGE DISTANCE ( 0.0005254 for atom 1 spin 1) 0.0002962 :BIG check (qbig,qrms,qtot) 0.175D-03 0.245D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.353D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.651D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.130D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 1.0015 Expected 0.0071 Next 0.0074 All 0.9994 :INFO : Bounds 0.974D-01 0.200D+00 0.135D+02 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 3.597 RED 1.001 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.974D-01 0.741D-02 :DIRP : |BROYD|= 0.454D-05 |PRATT|= 0.147D-03 ANGLE= 104.1 DEGREES :DIRB : |BROYD|= 0.110D-04 |PRATT|= 0.541D-03 ANGLE= 110.3 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536183 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487420 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192075 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264512 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.849 0.000 0.000 -145.849 partial forces :FOR003: 3.ATOM 16.370 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.849 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.849000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.370000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE112:112. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51482 *10**21 V / m**2 V20 TOT/SRF= 0.44585 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25741 0.00000 0.00000 -0.25741 0.00000 0.00000 0.00000 -0.25741 0.00000 0.00000 -0.25741 0.00000 0.00000 0.00000 0.51482 0.00000 0.00000 0.51482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75617 *10**21 V / m**2 V20 TOT/SRF= -4.11896 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37808 0.00000 0.00000 2.37808 0.00000 0.00000 0.00000 2.37808 0.00000 0.00000 2.37808 0.00000 0.00000 0.00000 -4.75617 0.00000 0.00000 -4.75617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.990 0.000 0.000 -694.990 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.370 0.000 0.000 -16.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393402E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393402E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058834E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545738E-02 :DEN : DENSITY INTEGRALS = -5974.750974 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505557 -3.5505557 -3.5425788 -3.5425788 -3.5411076 :EIG00006: -3.5392983 -2.9736852 -2.9733175 -2.1787540 -2.1787016 :EIG00011: -2.1781663 -2.1780117 -2.1772282 -2.1772282 -2.1770960 :EIG00016: -2.1770960 -2.1761065 -2.1760691 -0.4963157 -0.3971094 :EIG00021: -0.0042691 0.0928255 0.1388694 0.1388694 0.1747422 :EIG00026: 0.2345376 0.2345376 0.2746575 0.2941361 0.3493664 :EIG00031: 0.3572933 0.3572933 0.3963090 0.4764343 0.5779209 :EIG00036: 0.5779209 0.6146049 0.7296284 0.7630121 0.8250500 :EIG00041: 0.8250500 0.8257626 0.9270645 1.0974927 1.1368298 :EIG00046: 1.1368298 1.1624356 1.2066387 1.2195356 1.2195356 :EIG00051: 1.3338635 1.3739621 1.5010031 1.5082251 1.5082251 :EIG00056: 1.6336789 1.6336789 1.6419584 1.7082937 1.7082937 :EIG00061: 1.7564077 1.7744606 1.8146013 1.9697895 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140691 0.207372 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209191 0.251895 2.00000000 :BAN00028: 28 0.217422 0.298351 2.00000000 :BAN00029: 29 0.223639 0.316544 2.00000000 :BAN00030: 30 0.232007 0.349367 1.95510955 :BAN00031: 31 0.288259 0.366960 1.88921173 :BAN00032: 32 0.288350 0.370994 1.86208876 :BAN00033: 33 0.323761 0.460532 0.18059282 :BAN00034: 34 0.324512 0.484692 0.11299715 :BAN00035: 35 0.404213 0.577921 0.00000000 :BAN00036: 36 0.404237 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556836 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766802 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529341140 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904310 Ry :2S 001: 2S -59.370660665 Ry :2PP001: 2P* -51.072626242 Ry :2P 001: 2P -50.155224048 Ry :3S 001: 3S -6.038157255 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.143 0.000 0.000 549.143 :1S 002: 1S -860.283064093 Ry :2S 002: 2S -108.414994284 Ry :2PP002: 2P* -96.771606410 Ry :2P 002: 2P -94.084314187 Ry :3S 002: 3S -13.171725112 Ry :3PP002: 3P* -9.260671523 Ry :3P 002: 3P -8.891615494 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963106 0.000000 14883.124269 14889.087375 :RTO002: 2 39.158633 0.000000 34991.582763 35030.741395 :RTO003: 3 13.991752 0.000000 0.000000 13.991752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508747 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536183 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487420 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192075 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005266 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002791 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000843 :DIS : CHARGE DISTANCE ( 0.0005266 for atom 1 spin 1) 0.0002967 :BIG check (qbig,qrms,qtot) 0.176D-03 0.246D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.353D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.131D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 1.0016 Expected 0.0074 Next 0.0073 All 1.0018 :INFO : Bounds 0.972D-01 0.200D+00 0.137D+02 0.972D-01 :DIRM : MEMORY 8/8 RESCALE 3.601 RED 1.002 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.972D-01 0.732D-02 :DIRP : |BROYD|= 0.968D-05 |PRATT|= 0.147D-03 ANGLE= 79.6 DEGREES :DIRB : |BROYD|= 0.230D-04 |PRATT|= 0.541D-03 ANGLE= 72.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536217 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487415 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192064 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264512 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.847 0.000 0.000 -145.847 partial forces :FOR003: 3.ATOM 16.370 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.847 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.370000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE113:113. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51477 *10**21 V / m**2 V20 TOT/SRF= 0.44581 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25739 0.00000 0.00000 -0.25739 0.00000 0.00000 0.00000 -0.25739 0.00000 0.00000 -0.25739 0.00000 0.00000 0.00000 0.51477 0.00000 0.00000 0.51477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75605 *10**21 V / m**2 V20 TOT/SRF= -4.11886 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37803 0.00000 0.00000 2.37803 0.00000 0.00000 0.00000 2.37803 0.00000 0.00000 2.37803 0.00000 0.00000 0.00000 -4.75605 0.00000 0.00000 -4.75605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.002 0.000 0.000 -695.002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.370 0.000 0.000 -16.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058847E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058847E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545709E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545709E-02 :DEN : DENSITY INTEGRALS = -5974.750956 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60060 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505556 -3.5505556 -3.5425788 -3.5425788 -3.5411077 :EIG00006: -3.5392983 -2.9736849 -2.9733172 -2.1787541 -2.1787017 :EIG00011: -2.1781664 -2.1780118 -2.1772284 -2.1772284 -2.1770962 :EIG00016: -2.1770962 -2.1761067 -2.1760693 -0.4963156 -0.3971093 :EIG00021: -0.0042690 0.0928255 0.1388694 0.1388694 0.1747422 :EIG00026: 0.2345376 0.2345376 0.2746576 0.2941361 0.3493665 :EIG00031: 0.3572933 0.3572933 0.3963091 0.4764345 0.5779210 :EIG00036: 0.5779210 0.6146050 0.7296285 0.7630122 0.8250501 :EIG00041: 0.8250501 0.8257628 0.9270646 1.0974931 1.1368300 :EIG00046: 1.1368300 1.1624358 1.2066389 1.2195358 1.2195358 :EIG00051: 1.3338637 1.3739621 1.5010032 1.5082253 1.5082253 :EIG00056: 1.6336791 1.6336791 1.6419584 1.7082937 1.7082937 :EIG00061: 1.7564080 1.7744607 1.8146014 1.9697899 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140691 0.207372 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209191 0.251895 2.00000000 :BAN00028: 28 0.217422 0.298351 2.00000000 :BAN00029: 29 0.223639 0.316544 2.00000000 :BAN00030: 30 0.232007 0.349367 1.95510951 :BAN00031: 31 0.288259 0.366960 1.88921181 :BAN00032: 32 0.288350 0.370994 1.86208899 :BAN00033: 33 0.323761 0.460532 0.18059264 :BAN00034: 34 0.324512 0.484692 0.11299704 :BAN00035: 35 0.404213 0.577921 0.00000000 :BAN00036: 36 0.404237 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556794 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766807 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.529340377 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443903863 Ry :2S 001: 2S -59.370660540 Ry :2PP001: 2P* -51.072626088 Ry :2P 001: 2P -50.155223897 Ry :3S 001: 3S -6.038157220 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.151 0.000 0.000 549.151 :1S 002: 1S -860.283065220 Ry :2S 002: 2S -108.414995174 Ry :2PP002: 2P* -96.771607351 Ry :2P 002: 2P -94.084315121 Ry :3S 002: 3S -13.171725290 Ry :3PP002: 3P* -9.260671701 Ry :3P 002: 3P -8.891615661 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963109 0.000000 14883.124392 14889.087501 :RTO002: 2 39.158635 0.000000 34991.582786 35030.741421 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546635 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536217 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487415 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192064 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005248 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002793 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000849 :DIS : CHARGE DISTANCE ( 0.0005248 for atom 1 spin 1) 0.0002964 :BIG check (qbig,qrms,qtot) 0.175D-03 0.245D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.352D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.133D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 0.9969 Expected 0.0073 Next 0.0091 All 0.9972 :INFO : Bounds 0.975D-01 0.200D+00 0.109D+02 0.975D-01 :DIRM : MEMORY 8/8 RESCALE 3.588 RED 0.997 PRED 0.007 NEXT 0.009 :INFO : DMIXM and Projections 0.975D-01 0.914D-02 :DIRP : |BROYD|= 0.127D-04 |PRATT|= 0.147D-03 ANGLE= 52.9 DEGREES :DIRB : |BROYD|= 0.306D-04 |PRATT|= 0.541D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487438 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192068 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.851 0.000 0.000 -145.851 partial forces :FOR003: 3.ATOM 16.370 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.851 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.851000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.370000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE114:114. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51498 *10**21 V / m**2 V20 TOT/SRF= 0.44599 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25749 0.00000 0.00000 -0.25749 0.00000 0.00000 0.00000 -0.25749 0.00000 0.00000 -0.25749 0.00000 0.00000 0.00000 0.51498 0.00000 0.00000 0.51498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75610 *10**21 V / m**2 V20 TOT/SRF= -4.11890 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37805 0.00000 0.00000 2.37805 0.00000 0.00000 0.00000 2.37805 0.00000 0.00000 2.37805 0.00000 0.00000 0.00000 -4.75610 0.00000 0.00000 -4.75610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.969 0.000 0.000 -694.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545725E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545725E-02 :DEN : DENSITY INTEGRALS = -5974.750984 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60060 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505555 -3.5505555 -3.5425787 -3.5425787 -3.5411081 :EIG00006: -3.5392988 -2.9736850 -2.9733173 -2.1787534 -2.1787010 :EIG00011: -2.1781657 -2.1780111 -2.1772277 -2.1772277 -2.1770955 :EIG00016: -2.1770955 -2.1761060 -2.1760687 -0.4963154 -0.3971091 :EIG00021: -0.0042692 0.0928254 0.1388693 0.1388693 0.1747422 :EIG00026: 0.2345377 0.2345377 0.2746573 0.2941359 0.3493666 :EIG00031: 0.3572931 0.3572931 0.3963092 0.4764344 0.5779211 :EIG00036: 0.5779211 0.6146050 0.7296285 0.7630121 0.8250499 :EIG00041: 0.8250499 0.8257628 0.9270645 1.0974928 1.1368298 :EIG00046: 1.1368298 1.1624356 1.2066388 1.2195358 1.2195358 :EIG00051: 1.3338637 1.3739622 1.5010031 1.5082252 1.5082252 :EIG00056: 1.6336789 1.6336789 1.6419581 1.7082935 1.7082935 :EIG00061: 1.7564078 1.7744605 1.8146013 1.9697896 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140691 0.207372 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209191 0.251895 2.00000000 :BAN00028: 28 0.217421 0.298351 2.00000000 :BAN00029: 29 0.223639 0.316543 2.00000000 :BAN00030: 30 0.232006 0.349367 1.95510994 :BAN00031: 31 0.288259 0.366960 1.88921044 :BAN00032: 32 0.288349 0.370993 1.86208893 :BAN00033: 33 0.323761 0.460532 0.18059350 :BAN00034: 34 0.324512 0.484692 0.11299718 :BAN00035: 35 0.404213 0.577921 0.00000000 :BAN00036: 36 0.404237 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863244 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556626 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849765 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766831 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529330084 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904766 Ry :2S 001: 2S -59.370660798 Ry :2PP001: 2P* -51.072626419 Ry :2P 001: 2P -50.155224221 Ry :3S 001: 3S -6.038157281 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.129 0.000 0.000 549.129 :1S 002: 1S -860.283064489 Ry :2S 002: 2S -108.414994516 Ry :2PP002: 2P* -96.771606686 Ry :2P 002: 2P -94.084314457 Ry :3S 002: 3S -13.171724568 Ry :3PP002: 3P* -9.260670978 Ry :3P 002: 3P -8.891614935 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963111 0.000000 14883.124266 14889.087377 :RTO002: 2 39.158618 0.000000 34991.582765 35030.741382 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508742 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546628 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192979 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487438 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192068 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002755 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000848 :DIS : CHARGE DISTANCE ( 0.0005239 for atom 1 spin 1) 0.0002948 :BIG check (qbig,qrms,qtot) 0.175D-03 0.244D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.146D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.351D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.136D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 0.9949 Expected 0.0091 Next 0.0078 All 0.9954 :INFO : Bounds 0.979D-01 0.200D+00 0.129D+02 0.979D-01 :DIRM : MEMORY 8/8 RESCALE 3.583 RED 0.995 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.979D-01 0.776D-02 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.146D-03 ANGLE= 135.9 DEGREES :DIRB : |BROYD|= 0.389D-04 |PRATT|= 0.540D-03 ANGLE= 133.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487416 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264512 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.840 0.000 0.000 -145.840 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.840 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.840000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE115:115. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51479 *10**21 V / m**2 V20 TOT/SRF= 0.44582 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25739 0.00000 0.00000 -0.25739 0.00000 0.00000 0.00000 -0.25739 0.00000 0.00000 -0.25739 0.00000 0.00000 0.00000 0.51479 0.00000 0.00000 0.51479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75606 *10**21 V / m**2 V20 TOT/SRF= -4.11887 0.00361 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37803 0.00000 0.00000 2.37803 0.00000 0.00000 0.00000 2.37803 0.00000 0.00000 2.37803 0.00000 0.00000 0.00000 -4.75606 0.00000 0.00000 -4.75606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.994 0.000 0.000 -694.994 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393397E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393397E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058837E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058837E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545726E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545726E-02 :DEN : DENSITY INTEGRALS = -5974.750978 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505552 -3.5505552 -3.5425784 -3.5425784 -3.5411072 :EIG00006: -3.5392978 -2.9736854 -2.9733177 -2.1787541 -2.1787017 :EIG00011: -2.1781664 -2.1780118 -2.1772284 -2.1772284 -2.1770962 :EIG00016: -2.1770962 -2.1761067 -2.1760693 -0.4963156 -0.3971094 :EIG00021: -0.0042690 0.0928258 0.1388697 0.1388697 0.1747426 :EIG00026: 0.2345378 0.2345378 0.2746578 0.2941365 0.3493669 :EIG00031: 0.3572935 0.3572935 0.3963095 0.4764344 0.5779210 :EIG00036: 0.5779210 0.6146050 0.7296286 0.7630122 0.8250500 :EIG00041: 0.8250500 0.8257627 0.9270645 1.0974927 1.1368299 :EIG00046: 1.1368299 1.1624357 1.2066387 1.2195357 1.2195357 :EIG00051: 1.3338635 1.3739621 1.5010032 1.5082251 1.5082251 :EIG00056: 1.6336789 1.6336789 1.6419586 1.7082938 1.7082938 :EIG00061: 1.7564078 1.7744607 1.8146014 1.9697896 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140692 0.207372 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209191 0.251895 2.00000000 :BAN00028: 28 0.217422 0.298351 2.00000000 :BAN00029: 29 0.223640 0.316544 2.00000000 :BAN00030: 30 0.232007 0.349368 1.95510988 :BAN00031: 31 0.288260 0.366960 1.88921097 :BAN00032: 32 0.288350 0.370994 1.86208846 :BAN00033: 33 0.323761 0.460532 0.18059325 :BAN00034: 34 0.324512 0.484692 0.11299744 :BAN00035: 35 0.404213 0.577921 0.00000000 :BAN00036: 36 0.404237 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691290 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556831 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766800 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529333141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443903366 Ry :2S 001: 2S -59.370660176 Ry :2PP001: 2P* -51.072625707 Ry :2P 001: 2P -50.155223517 Ry :3S 001: 3S -6.038156811 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.146 0.000 0.000 549.146 :1S 002: 1S -860.283064936 Ry :2S 002: 2S -108.414994965 Ry :2PP002: 2P* -96.771607127 Ry :2P 002: 2P -94.084314898 Ry :3S 002: 3S -13.171725277 Ry :3PP002: 3P* -9.260671688 Ry :3P 002: 3P -8.891615651 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963105 0.000000 14883.124328 14889.087433 :RTO002: 2 39.158634 0.000000 34991.582758 35030.741392 :RTO003: 3 13.991753 0.000000 0.000000 13.991753 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546583 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487416 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002802 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000852 :DIS : CHARGE DISTANCE ( 0.0005272 for atom 1 spin 1) 0.0002976 :BIG check (qbig,qrms,qtot) 0.176D-03 0.246D-03 0.298D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.148D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.354D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.140D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 1.0091 Expected 0.0078 Next 0.0059 All 1.0084 :INFO : Bounds 0.971D-01 0.200D+00 0.170D+02 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 3.530 RED 1.009 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.971D-01 0.589D-02 :DIRP : |BROYD|= 0.853D-05 |PRATT|= 0.144D-03 ANGLE= 63.0 DEGREES :DIRB : |BROYD|= 0.297D-04 |PRATT|= 0.540D-03 ANGLE= 61.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.848 0.000 0.000 -145.848 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.848 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.848000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE116:116. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51484 *10**21 V / m**2 V20 TOT/SRF= 0.44586 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25742 0.00000 0.00000 -0.25742 0.00000 0.00000 0.00000 -0.25742 0.00000 0.00000 -0.25742 0.00000 0.00000 0.00000 0.51484 0.00000 0.00000 0.51484 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75611 *10**21 V / m**2 V20 TOT/SRF= -4.11892 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37806 0.00000 0.00000 2.37806 0.00000 0.00000 0.00000 2.37806 0.00000 0.00000 2.37806 0.00000 0.00000 0.00000 -4.75611 0.00000 0.00000 -4.75611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.990 0.000 0.000 -694.990 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.370 0.000 0.000 -16.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393395E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393395E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058846E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058846E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545721E-02 :DEN : DENSITY INTEGRALS = -5974.751003 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60060 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505552 -3.5505552 -3.5425783 -3.5425783 -3.5411074 :EIG00006: -3.5392981 -2.9736849 -2.9733172 -2.1787538 -2.1787014 :EIG00011: -2.1781661 -2.1780115 -2.1772281 -2.1772281 -2.1770959 :EIG00016: -2.1770959 -2.1761064 -2.1760690 -0.4963156 -0.3971093 :EIG00021: -0.0042691 0.0928256 0.1388695 0.1388695 0.1747425 :EIG00026: 0.2345377 0.2345377 0.2746577 0.2941363 0.3493668 :EIG00031: 0.3572934 0.3572934 0.3963095 0.4764345 0.5779212 :EIG00036: 0.5779212 0.6146050 0.7296286 0.7630122 0.8250500 :EIG00041: 0.8250500 0.8257628 0.9270646 1.0974930 1.1368299 :EIG00046: 1.1368299 1.1624357 1.2066388 1.2195358 1.2195358 :EIG00051: 1.3338637 1.3739621 1.5010032 1.5082252 1.5082252 :EIG00056: 1.6336790 1.6336790 1.6419583 1.7082937 1.7082937 :EIG00061: 1.7564080 1.7744607 1.8146014 1.9697898 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140692 0.207372 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209191 0.251895 2.00000000 :BAN00028: 28 0.217422 0.298351 2.00000000 :BAN00029: 29 0.223639 0.316544 2.00000000 :BAN00030: 30 0.232007 0.349368 1.95510997 :BAN00031: 31 0.288259 0.366960 1.88921063 :BAN00032: 32 0.288350 0.370994 1.86208879 :BAN00033: 33 0.323761 0.460532 0.18059319 :BAN00034: 34 0.324512 0.484692 0.11299742 :BAN00035: 35 0.404213 0.577921 0.00000000 :BAN00036: 36 0.404237 0.578052 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691291 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155468 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556739 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766819 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130932 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529328126 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443903661 Ry :2S 001: 2S -59.370659823 Ry :2PP001: 2P* -51.072625420 Ry :2P 001: 2P -50.155223225 Ry :3S 001: 3S -6.038156802 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.143 0.000 0.000 549.143 :1S 002: 1S -860.283064319 Ry :2S 002: 2S -108.414994425 Ry :2PP002: 2P* -96.771606570 Ry :2P 002: 2P -94.084314344 Ry :3S 002: 3S -13.171724981 Ry :3PP002: 3P* -9.260671392 Ry :3P 002: 3P -8.891615358 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963110 0.000000 14883.124329 14889.087439 :RTO002: 2 39.158632 0.000000 34991.582797 35030.741428 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508761 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546599 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552413 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002789 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000849 :DIS : CHARGE DISTANCE ( 0.0005245 for atom 1 spin 1) 0.0002961 :BIG check (qbig,qrms,qtot) 0.175D-03 0.245D-03 0.296D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.147D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.352D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.645D+00 :INFO : Block 3 0.997D+00 :INFO : Block 4 0.163D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 0.9955 Expected 0.0059 Next 0.0033 All 0.9953 :INFO : Bounds 0.976D-01 0.200D+00 0.299D+02 0.976D-01 :DIRM : MEMORY 8/8 RESCALE 3.505 RED 0.995 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.976D-01 0.334D-02 :DIRP : |BROYD|= 0.823D-05 |PRATT|= 0.143D-03 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.239D-04 |PRATT|= 0.540D-03 ANGLE= 44.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487437 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192062 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.847 0.000 0.000 -145.847 partial forces :FOR003: 3.ATOM 16.370 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.847 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.370000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE117:117. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51483 *10**21 V / m**2 V20 TOT/SRF= 0.44586 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25742 0.00000 0.00000 -0.25742 0.00000 0.00000 0.00000 -0.25742 0.00000 0.00000 -0.25742 0.00000 0.00000 0.00000 0.51483 0.00000 0.00000 0.51483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75607 *10**21 V / m**2 V20 TOT/SRF= -4.11887 0.00362 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37803 0.00000 0.00000 2.37803 0.00000 0.00000 0.00000 2.37803 0.00000 0.00000 2.37803 0.00000 0.00000 0.00000 -4.75607 0.00000 0.00000 -4.75607 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00682 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.986 0.000 0.000 -694.986 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.370 0.000 0.000 -16.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393382E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393382E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058841E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058841E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545716E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545716E-02 :DEN : DENSITY INTEGRALS = -5974.751084 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36828 -0.60060 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67823 -0.67546 v5,v5c,v5x 0.00278 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505550 -3.5505550 -3.5425781 -3.5425781 -3.5411073 :EIG00006: -3.5392980 -2.9736849 -2.9733172 -2.1787527 -2.1787003 :EIG00011: -2.1781650 -2.1780104 -2.1772271 -2.1772271 -2.1770949 :EIG00016: -2.1770949 -2.1761054 -2.1760680 -0.4963155 -0.3971090 :EIG00021: -0.0042691 0.0928254 0.1388695 0.1388695 0.1747424 :EIG00026: 0.2345379 0.2345379 0.2746578 0.2941364 0.3493669 :EIG00031: 0.3572935 0.3572935 0.3963096 0.4764347 0.5779215 :EIG00036: 0.5779215 0.6146051 0.7296286 0.7630124 0.8250500 :EIG00041: 0.8250500 0.8257630 0.9270647 1.0974932 1.1368299 :EIG00046: 1.1368299 1.1624358 1.2066391 1.2195360 1.2195360 :EIG00051: 1.3338640 1.3739623 1.5010031 1.5082254 1.5082254 :EIG00056: 1.6336790 1.6336790 1.6419580 1.7082935 1.7082935 :EIG00061: 1.7564082 1.7744606 1.8146015 1.9697900 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178379 2.00000000 :BAN00025: 25 0.140692 0.207373 2.00000000 :BAN00026: 26 0.181969 0.245624 2.00000000 :BAN00027: 27 0.209191 0.251895 2.00000000 :BAN00028: 28 0.217422 0.298351 2.00000000 :BAN00029: 29 0.223639 0.316544 2.00000000 :BAN00030: 30 0.232006 0.349368 1.95510988 :BAN00031: 31 0.288259 0.366960 1.88921091 :BAN00032: 32 0.288350 0.370994 1.86208916 :BAN00033: 33 0.323761 0.460532 0.18059267 :BAN00034: 34 0.324512 0.484692 0.11299738 :BAN00035: 35 0.404213 0.577922 0.00000000 :BAN00036: 36 0.404238 0.578053 0.00000000 :BAN00037: 37 0.614605 0.792984 0.00000000 :BAN00038: 38 0.626719 0.816511 0.00000000 :BAN00039: 39 0.691291 0.863245 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84231 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155472 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1448 4.3349 0.0000 1.3558 1.2640 1.2169 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.556725 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849766 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766843 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619298 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3114 0.1607 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130933 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000006 :SUM : SUM OF EIGENVALUES = -94.529301165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443903145 Ry :2S 001: 2S -59.370659159 Ry :2PP001: 2P* -51.072624766 Ry :2P 001: 2P -50.155222571 Ry :3S 001: 3S -6.038156595 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.139 0.000 0.000 549.139 :1S 002: 1S -860.283063009 Ry :2S 002: 2S -108.414993217 Ry :2PP002: 2P* -96.771605350 Ry :2P 002: 2P -94.084313125 Ry :3S 002: 3S -13.171723877 Ry :3PP002: 3P* -9.260670293 Ry :3P 002: 3P -8.891614263 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963116 0.000000 14883.124311 14889.087428 :RTO002: 2 39.158618 0.000000 34991.582781 35030.741398 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508774 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546642 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490524 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192980 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99691 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487437 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192062 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002763 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000853 :DIS : CHARGE DISTANCE ( 0.0005203 for atom 1 spin 1) 0.0002940 :BIG check (qbig,qrms,qtot) 0.173D-03 0.243D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88592 DISTAN 0.146D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.350D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.990D+00 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.357D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 0.9923 Expected 0.0033 Next 0.3405 All 0.9935 :INFO : Bounds 0.982D-01 0.200D+00 0.294D+00 0.982D-01 :DIRM : MEMORY 8/8 RESCALE 3.570 RED 0.992 PRED 0.003 NEXT 0.341 :INFO : DMIXM and Projections 0.982D-01 0.341D+00 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.146D-03 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.312D-02 |PRATT|= 0.540D-03 ANGLE= 37.7 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488956 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.847 0.000 0.000 -145.847 partial forces :FOR003: 3.ATOM 16.370 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.847 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.370000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE118:118. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34410E+00 :EFG001: EFG = 0.51945 *10**21 V / m**2 V20 TOT/SRF= 0.44986 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25973 0.00000 0.00000 -0.25973 0.00000 0.00000 0.00000 -0.25973 0.00000 0.00000 -0.25973 0.00000 0.00000 0.00000 0.51945 0.00000 0.00000 0.51945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14712E+00 :EFG002: EFG = -4.74909 *10**21 V / m**2 V20 TOT/SRF= -4.11283 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37455 0.00000 0.00000 2.37455 0.00000 0.00000 0.00000 2.37455 0.00000 0.00000 2.37455 0.00000 0.00000 0.00000 -4.74909 0.00000 0.00000 -4.74909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11030 *10**21 V / m**2 V20 TOT/SRF= -0.09552 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05515 0.00000 0.00000 0.05515 0.00000 0.00000 0.00000 0.05515 0.00000 0.00000 0.05515 0.00000 0.00000 0.00000 -0.11030 0.00000 0.00000 -0.11030 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.400 0.000 0.000 -695.400 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.321 0.000 0.000 -16.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390858E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058527E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058527E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544370E-02 :DEN : DENSITY INTEGRALS = -5974.755808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60074 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54088 -0.46614 v5,v5c,v5x -1.36840 -0.60074 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67824 -0.67547 v5,v5c,v5x 0.00277 0.67824 -0.67547 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505632 -3.5505632 -3.5425857 -3.5425857 -3.5411549 :EIG00006: -3.5393454 -2.9736529 -2.9732852 -2.1786610 -2.1786086 :EIG00011: -2.1780733 -2.1779187 -2.1771446 -2.1771446 -2.1770124 :EIG00016: -2.1770124 -2.1760259 -2.1759885 -0.4963150 -0.3970841 :EIG00021: -0.0042777 0.0927833 0.1388393 0.1388393 0.1747022 :EIG00026: 0.2345274 0.2345274 0.2746376 0.2941013 0.3493443 :EIG00031: 0.3572652 0.3572652 0.3962958 0.4764544 0.5779457 :EIG00036: 0.5779457 0.6146070 0.7296127 0.7630179 0.8250491 :EIG00041: 0.8250491 0.8257769 0.9270708 1.0975300 1.1368280 :EIG00046: 1.1368280 1.1624479 1.2066660 1.2195554 1.2195554 :EIG00051: 1.3338925 1.3739668 1.5009983 1.5082452 1.5082452 :EIG00056: 1.6336864 1.6336864 1.6419008 1.7082661 1.7082661 :EIG00061: 1.7564305 1.7744414 1.8146050 1.9698231 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125036 0.178392 2.00000000 :BAN00025: 25 0.140687 0.207361 2.00000000 :BAN00026: 26 0.181960 0.245605 2.00000000 :BAN00027: 27 0.209149 0.251856 2.00000000 :BAN00028: 28 0.217382 0.298311 2.00000000 :BAN00029: 29 0.223588 0.316522 2.00000000 :BAN00030: 30 0.231972 0.349345 1.95509773 :BAN00031: 31 0.288215 0.366930 1.88922691 :BAN00032: 32 0.288308 0.370963 1.86215707 :BAN00033: 33 0.323719 0.460533 0.18054599 :BAN00034: 34 0.324471 0.484698 0.11297230 :BAN00035: 35 0.404200 0.577946 0.00000000 :BAN00036: 36 0.404224 0.578077 0.00000000 :BAN00037: 37 0.614607 0.792998 0.00000000 :BAN00038: 38 0.626741 0.816506 0.00000000 :BAN00039: 39 0.691298 0.863227 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84228 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2268 0.0302 2.1448 4.3349 0.0000 1.3559 1.2640 1.2168 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4139 0.1356 6.1563 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.544127 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.769300 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619225 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130958 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528232365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367186628 = 26.1647073595 sum_i Sigma_oo(i)*n(i)/2= 81.8133814205 *n/2= 81.7907230418 :EORB -0.625327164662 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443891153 Ry :2S 001: 2S -59.370622614 Ry :2PP001: 2P* -51.072590412 Ry :2P 001: 2P -50.155188050 Ry :3S 001: 3S -6.038171925 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.244 0.000 0.000 549.244 :1S 002: 1S -860.282979459 Ry :2S 002: 2S -108.414913201 Ry :2PP002: 2P* -96.771525391 Ry :2P 002: 2P -94.084233164 Ry :3S 002: 3S -13.171635440 Ry :3PP002: 3P* -9.260582168 Ry :3P 002: 3P -8.891526136 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963995 0.000000 14883.125149 14889.089143 :RTO002: 2 39.157398 0.000000 34991.583263 35030.740661 :RTO003: 3 13.991582 0.000000 0.000000 13.991582 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506894 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488140 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488956 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000916 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000728 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000721 :DIS : CHARGE DISTANCE ( 0.0000916 for atom 1 spin 1) 0.0000788 :BIG check (qbig,qrms,qtot) 0.305D-04 0.561D-04 0.788D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88607 DISTAN 0.730D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.103D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.161D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 0.4112 Expected 0.3405 Next 0.9708 All 0.3132 :INFO : Bounds 0.200D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.440 RED 0.411 PRED 0.341 NEXT 0.971 :INFO : DMIXM and Projections 0.103D+00 0.971D+00 :DIRP : |BROYD|= 0.604D-04 |PRATT|= 0.737D-04 ANGLE= 36.5 DEGREES :DIRB : |BROYD|= 0.218D-03 |PRATT|= 0.177D-03 ANGLE= 36.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488905 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191544 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.264593 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.156 0.000 0.000 -146.156 partial forces :FOR003: 3.ATOM 16.321 0.000 0.000 -16.321 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 -146.156 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.321 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 -146.156000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.321000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE119:119. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34409E+00 :EFG001: EFG = 0.51980 *10**21 V / m**2 V20 TOT/SRF= 0.45016 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25990 0.00000 0.00000 -0.25990 0.00000 0.00000 0.00000 -0.25990 0.00000 0.00000 -0.25990 0.00000 0.00000 0.00000 0.51980 0.00000 0.00000 0.51980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14711E+00 :EFG002: EFG = -4.74787 *10**21 V / m**2 V20 TOT/SRF= -4.11178 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37394 0.00000 0.00000 2.37394 0.00000 0.00000 0.00000 2.37394 0.00000 0.00000 2.37394 0.00000 0.00000 0.00000 -4.74787 0.00000 0.00000 -4.74787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11029 *10**21 V / m**2 V20 TOT/SRF= -0.09551 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05514 0.00000 0.00000 0.05514 0.00000 0.00000 0.00000 0.05514 0.00000 0.00000 0.05514 0.00000 0.00000 0.00000 -0.11029 0.00000 0.00000 -0.11029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.737 0.000 0.000 -695.737 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.305 0.000 0.000 -16.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058445E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058445E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544296E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544296E-02 :DEN : DENSITY INTEGRALS = -5974.755081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54090 -0.46614 v5,v5c,v5x -1.36842 -0.60075 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67824 -0.67547 v5,v5c,v5x 0.00277 0.67824 -0.67547 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505738 -3.5505738 -3.5425963 -3.5425963 -3.5411700 :EIG00006: -3.5393606 -2.9736512 -2.9732835 -2.1786642 -2.1786118 :EIG00011: -2.1780766 -2.1779220 -2.1771479 -2.1771479 -2.1770157 :EIG00016: -2.1770157 -2.1760291 -2.1759917 -0.4963184 -0.3970864 :EIG00021: -0.0042787 0.0927763 0.1388301 0.1388301 0.1746922 :EIG00026: 0.2345210 0.2345210 0.2746291 0.2940896 0.3493340 :EIG00031: 0.3572564 0.3572564 0.3962858 0.4764547 0.5779417 :EIG00036: 0.5779417 0.6146058 0.7296070 0.7630154 0.8250500 :EIG00041: 0.8250500 0.8257748 0.9270706 1.0975351 1.1368278 :EIG00046: 1.1368278 1.1624493 1.2066678 1.2195554 1.2195554 :EIG00051: 1.3338931 1.3739650 1.5009975 1.5082462 1.5082462 :EIG00056: 1.6336878 1.6336878 1.6418944 1.7082636 1.7082636 :EIG00061: 1.7564310 1.7744375 1.8146044 1.9698271 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125031 0.178388 2.00000000 :BAN00025: 25 0.140682 0.207355 2.00000000 :BAN00026: 26 0.181954 0.245597 2.00000000 :BAN00027: 27 0.209139 0.251845 2.00000000 :BAN00028: 28 0.217372 0.298299 2.00000000 :BAN00029: 29 0.223581 0.316513 2.00000000 :BAN00030: 30 0.231967 0.349335 1.95509126 :BAN00031: 31 0.288203 0.366922 1.88923916 :BAN00032: 32 0.288296 0.370954 1.86216683 :BAN00033: 33 0.323706 0.460528 0.18053963 :BAN00034: 34 0.324458 0.484695 0.11296312 :BAN00035: 35 0.404191 0.577942 0.00000000 :BAN00036: 36 0.404216 0.578073 0.00000000 :BAN00037: 37 0.614606 0.792998 0.00000000 :BAN00038: 38 0.626742 0.816502 0.00000000 :BAN00039: 39 0.691296 0.863224 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84227 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3566 1.2649 1.2151 2.3918 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.494183 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849132 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5591 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1235 1.6051 0.1382 0.0584 0.2456 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750551 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619014 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1206 0.3112 0.1600 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131088 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529876990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443894370 Ry :2S 001: 2S -59.370630885 Ry :2PP001: 2P* -51.072598040 Ry :2P 001: 2P -50.155195735 Ry :3S 001: 3S -6.038184109 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.443 0.000 0.000 549.443 :1S 002: 1S -860.282985191 Ry :2S 002: 2S -108.414918274 Ry :2PP002: 2P* -96.771530586 Ry :2P 002: 2P -94.084238343 Ry :3S 002: 3S -13.171638829 Ry :3PP002: 3P* -9.260585542 Ry :3P 002: 3P -8.891529479 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964196 0.000000 14883.125344 14889.089541 :RTO002: 2 39.155043 0.000000 34991.583273 35030.738316 :RTO003: 3 13.991538 0.000000 0.000000 13.991538 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7494424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488905 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191544 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004219 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001433 :DIS : CHARGE DISTANCE ( 0.0008159 for atom 1 spin 1) 0.0004604 :BIG check (qbig,qrms,qtot) 0.272D-03 0.380D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.194D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.632D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.644D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.161D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 4.7209 Expected 0.9708 Next 0.1425 All 5.6672 :INFO : Bounds 0.515D-01 0.200D+00 0.702D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.487 RED 4.721 PRED 0.971 NEXT 0.143 :INFO : DMIXM and Projections 0.515D-01 0.143D+00 :DIRP : |BROYD|= 0.995D-04 |PRATT|= 0.992D-04 ANGLE= 51.8 DEGREES :DIRB : |BROYD|= 0.353D-03 |PRATT|= 0.503D-03 ANGLE= 67.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535754 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488783 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191596 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274781 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.294 0.000 0.000 -146.294 partial forces :FOR003: 3.ATOM 16.305 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.294 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.305000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE120:120. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34411E+00 :EFG001: EFG = 0.51908 *10**21 V / m**2 V20 TOT/SRF= 0.44954 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25954 0.00000 0.00000 -0.25954 0.00000 0.00000 0.00000 -0.25954 0.00000 0.00000 -0.25954 0.00000 0.00000 0.00000 0.51908 0.00000 0.00000 0.51908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14711E+00 :EFG002: EFG = -4.74893 *10**21 V / m**2 V20 TOT/SRF= -4.11269 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37446 0.00000 0.00000 2.37446 0.00000 0.00000 0.00000 2.37446 0.00000 0.00000 2.37446 0.00000 0.00000 0.00000 -4.74893 0.00000 0.00000 -4.74893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00667 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.460 0.000 0.000 -695.460 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.320 0.000 0.000 -16.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390766E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390766E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544485E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544485E-02 :DEN : DENSITY INTEGRALS = -5974.755295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54088 -0.46613 v5,v5c,v5x -1.36840 -0.60073 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67823 -0.67547 v5,v5c,v5x 0.00277 0.67823 -0.67547 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505622 -3.5505622 -3.5425847 -3.5425847 -3.5411518 :EIG00006: -3.5393423 -2.9736551 -2.9732874 -2.1786719 -2.1786195 :EIG00011: -2.1780843 -2.1779297 -2.1771548 -2.1771548 -2.1770226 :EIG00016: -2.1770226 -2.1760358 -2.1759984 -0.4963166 -0.3970878 :EIG00021: -0.0042772 0.0927861 0.1388406 0.1388406 0.1747050 :EIG00026: 0.2345270 0.2345270 0.2746388 0.2941033 0.3493462 :EIG00031: 0.3572668 0.3572668 0.3962971 0.4764524 0.5779430 :EIG00036: 0.5779430 0.6146062 0.7296133 0.7630172 0.8250494 :EIG00041: 0.8250494 0.8257749 0.9270703 1.0975281 1.1368281 :EIG00046: 1.1368281 1.1624476 1.2066638 1.2195535 1.2195535 :EIG00051: 1.3338901 1.3739654 1.5009984 1.5082436 1.5082436 :EIG00056: 1.6336861 1.6336861 1.6419040 1.7082684 1.7082684 :EIG00061: 1.7564288 1.7744418 1.8146052 1.9698212 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125038 0.178390 2.00000000 :BAN00025: 25 0.140687 0.207362 2.00000000 :BAN00026: 26 0.181959 0.245605 2.00000000 :BAN00027: 27 0.209152 0.251858 2.00000000 :BAN00028: 28 0.217385 0.298314 2.00000000 :BAN00029: 29 0.223591 0.316523 2.00000000 :BAN00030: 30 0.231974 0.349347 1.95509972 :BAN00031: 31 0.288218 0.366932 1.88922272 :BAN00032: 32 0.288311 0.370964 1.86215196 :BAN00033: 33 0.323722 0.460532 0.18055099 :BAN00034: 34 0.324474 0.484697 0.11297461 :BAN00035: 35 0.404201 0.577943 0.00000000 :BAN00036: 36 0.404225 0.578074 0.00000000 :BAN00037: 37 0.614606 0.792997 0.00000000 :BAN00038: 38 0.626740 0.816505 0.00000000 :BAN00039: 39 0.691297 0.863228 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84229 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2282 0.0302 2.1446 4.3349 0.0000 1.3565 1.2649 1.2151 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1577 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.496430 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0200 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1235 1.6051 0.1382 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750454 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619035 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1206 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131089 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529658783 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443886034 Ry :2S 001: 2S -59.370621719 Ry :2PP001: 2P* -51.072589005 Ry :2P 001: 2P -50.155186686 Ry :3S 001: 3S -6.038170581 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.290 0.000 0.000 549.290 :1S 002: 1S -860.282989767 Ry :2S 002: 2S -108.414923188 Ry :2PP002: 2P* -96.771535361 Ry :2P 002: 2P -94.084243136 Ry :3S 002: 3S -13.171646226 Ry :3PP002: 3P* -9.260592910 Ry :3P 002: 3P -8.891536872 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.964076 0.000000 14883.124951 14889.089027 :RTO002: 2 39.155151 0.000000 34991.583207 35030.738358 :RTO003: 3 13.991554 0.000000 0.000000 13.991554 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7495321 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1561847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484640 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190349 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535754 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488783 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191596 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007329 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003701 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001280 :DIS : CHARGE DISTANCE ( 0.0007329 for atom 1 spin 1) 0.0004103 :BIG check (qbig,qrms,qtot) 0.244D-03 0.339D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.179D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.574D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.641D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.161D+01 :INFO : Dynamic rescale 0.353D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 0.9172 Expected 0.1425 Next 0.1438 All 0.9094 :INFO : Bounds 0.566D-01 0.200D+00 0.695D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 3.535 RED 0.917 PRED 0.143 NEXT 0.144 :INFO : DMIXM and Projections 0.566D-01 0.144D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.102D-03 ANGLE= 52.3 DEGREES :DIRB : |BROYD|= 0.411D-03 |PRATT|= 0.503D-03 ANGLE= 63.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535463 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274758 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.170 0.000 0.000 -146.170 partial forces :FOR003: 3.ATOM 16.320 0.000 0.000 -16.320 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.170 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.320 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.170000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.320000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE121:121. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.51801 *10**21 V / m**2 V20 TOT/SRF= 0.44861 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25900 0.00000 0.00000 -0.25900 0.00000 0.00000 0.00000 -0.25900 0.00000 0.00000 -0.25900 0.00000 0.00000 0.00000 0.51801 0.00000 0.00000 0.51801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14711E+00 :EFG002: EFG = -4.74990 *10**21 V / m**2 V20 TOT/SRF= -4.11354 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37495 0.00000 0.00000 2.37495 0.00000 0.00000 0.00000 2.37495 0.00000 0.00000 2.37495 0.00000 0.00000 0.00000 -4.74990 0.00000 0.00000 -4.74990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11037 *10**21 V / m**2 V20 TOT/SRF= -0.09559 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11037 0.00000 0.00000 -0.11037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.054 0.000 0.000 -695.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.340 0.000 0.000 -16.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391330E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058646E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058646E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544717E-02 :DEN : DENSITY INTEGRALS = -5974.755859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54085 -0.60070 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54085 -0.46613 v5,v5c,v5x -1.36837 -0.60070 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67823 -0.67546 v5,v5c,v5x 0.00277 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505455 -3.5505455 -3.5425681 -3.5425681 -3.5411258 :EIG00006: -3.5393163 -2.9736591 -2.9732914 -2.1786786 -2.1786262 :EIG00011: -2.1780910 -2.1779364 -2.1771609 -2.1771609 -2.1770287 :EIG00016: -2.1770287 -2.1760417 -2.1760043 -0.4963139 -0.3970884 :EIG00021: -0.0042757 0.0927984 0.1388551 0.1388551 0.1747219 :EIG00026: 0.2345357 0.2345357 0.2746528 0.2941229 0.3493628 :EIG00031: 0.3572812 0.3572812 0.3963129 0.4764499 0.5779465 :EIG00036: 0.5779465 0.6146068 0.7296219 0.7630205 0.8250484 :EIG00041: 0.8250484 0.8257762 0.9270702 1.0975193 1.1368284 :EIG00046: 1.1368284 1.1624457 1.2066590 1.2195518 1.2195518 :EIG00051: 1.3338871 1.3739665 1.5009992 1.5082404 1.5082404 :EIG00056: 1.6336839 1.6336839 1.6419157 1.7082742 1.7082742 :EIG00061: 1.7564267 1.7744477 1.8146064 1.9698139 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125047 0.178392 2.00000000 :BAN00025: 25 0.140694 0.207371 2.00000000 :BAN00026: 26 0.181968 0.245617 2.00000000 :BAN00027: 27 0.209168 0.251876 2.00000000 :BAN00028: 28 0.217402 0.298334 2.00000000 :BAN00029: 29 0.223604 0.316536 2.00000000 :BAN00030: 30 0.231981 0.349364 1.95511186 :BAN00031: 31 0.288238 0.366946 1.88920648 :BAN00032: 32 0.288330 0.370978 1.86213652 :BAN00033: 33 0.323743 0.460540 0.18056578 :BAN00034: 34 0.324495 0.484700 0.11299172 :BAN00035: 35 0.404215 0.577946 0.00000000 :BAN00036: 36 0.404240 0.578078 0.00000000 :BAN00037: 37 0.614607 0.792996 0.00000000 :BAN00038: 38 0.626737 0.816510 0.00000000 :BAN00039: 39 0.691300 0.863233 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2280 0.0302 2.1446 4.3349 0.0000 1.3565 1.2649 1.2151 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1575 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.499595 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1236 1.6052 0.1382 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750459 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619064 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1206 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529270180 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443874021 Ry :2S 001: 2S -59.370606532 Ry :2PP001: 2P* -51.072574208 Ry :2P 001: 2P -50.155171853 Ry :3S 001: 3S -6.038150946 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.056 0.000 0.000 549.056 :1S 002: 1S -860.282992017 Ry :2S 002: 2S -108.414926213 Ry :2PP002: 2P* -96.771538163 Ry :2P 002: 2P -94.084245967 Ry :3S 002: 3S -13.171652734 Ry :3PP002: 3P* -9.260599389 Ry :3P 002: 3P -8.891543390 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963939 0.000000 14883.124363 14889.088302 :RTO002: 2 39.155248 0.000000 34991.583129 35030.738378 :RTO003: 3 13.991568 0.000000 0.000000 13.991568 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7496585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560367 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535463 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003103 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001072 :DIS : CHARGE DISTANCE ( 0.0006180 for atom 1 spin 1) 0.0003452 :BIG check (qbig,qrms,qtot) 0.206D-03 0.286D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.495D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.161D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 0.8877 Expected 0.1438 Next 0.1669 All 0.8646 :INFO : Bounds 0.655D-01 0.200D+00 0.599D+00 0.655D-01 :DIRM : MEMORY 8/8 RESCALE 3.576 RED 0.888 PRED 0.144 NEXT 0.167 :INFO : DMIXM and Projections 0.655D-01 0.167D+00 :DIRP : |BROYD|= 0.165D-04 |PRATT|= 0.109D-03 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.525D-04 |PRATT|= 0.503D-03 ANGLE= 54.7 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535432 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488675 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274727 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.998 0.000 0.000 -145.998 partial forces :FOR003: 3.ATOM 16.340 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.998 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.340000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE122:122. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.51773 *10**21 V / m**2 V20 TOT/SRF= 0.44837 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25887 0.00000 0.00000 -0.25887 0.00000 0.00000 0.00000 -0.25887 0.00000 0.00000 -0.25887 0.00000 0.00000 0.00000 0.51773 0.00000 0.00000 0.51773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14711E+00 :EFG002: EFG = -4.74957 *10**21 V / m**2 V20 TOT/SRF= -4.11325 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37479 0.00000 0.00000 2.37479 0.00000 0.00000 0.00000 2.37479 0.00000 0.00000 2.37479 0.00000 0.00000 0.00000 -4.74957 0.00000 0.00000 -4.74957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11038 *10**21 V / m**2 V20 TOT/SRF= -0.09559 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11038 0.00000 0.00000 -0.11038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.034 0.000 0.000 -695.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.341 0.000 0.000 -16.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058687E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058687E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544746E-02 :DEN : DENSITY INTEGRALS = -5974.755869 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54085 -0.60070 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54085 -0.46613 v5,v5c,v5x -1.36837 -0.60070 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67823 -0.67546 v5,v5c,v5x 0.00277 0.67823 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505451 -3.5505451 -3.5425676 -3.5425676 -3.5411235 :EIG00006: -3.5393141 -2.9736590 -2.9732913 -2.1786793 -2.1786269 :EIG00011: -2.1780916 -2.1779370 -2.1771616 -2.1771616 -2.1770294 :EIG00016: -2.1770294 -2.1760424 -2.1760050 -0.4963139 -0.3970886 :EIG00021: -0.0042757 0.0927987 0.1388559 0.1388559 0.1747222 :EIG00026: 0.2345361 0.2345361 0.2746540 0.2941245 0.3493632 :EIG00031: 0.3572821 0.3572821 0.3963131 0.4764496 0.5779467 :EIG00036: 0.5779467 0.6146068 0.7296222 0.7630208 0.8250482 :EIG00041: 0.8250482 0.8257765 0.9270702 1.0975188 1.1368284 :EIG00046: 1.1368284 1.1624457 1.2066586 1.2195517 1.2195517 :EIG00051: 1.3338869 1.3739666 1.5009991 1.5082400 1.5082400 :EIG00056: 1.6336837 1.6336837 1.6419163 1.7082745 1.7082745 :EIG00061: 1.7564267 1.7744481 1.8146063 1.9698134 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125047 0.178392 2.00000000 :BAN00025: 25 0.140694 0.207372 2.00000000 :BAN00026: 26 0.181968 0.245617 2.00000000 :BAN00027: 27 0.209169 0.251877 2.00000000 :BAN00028: 28 0.217403 0.298336 2.00000000 :BAN00029: 29 0.223605 0.316537 2.00000000 :BAN00030: 30 0.231981 0.349364 1.95510951 :BAN00031: 31 0.288239 0.366947 1.88920235 :BAN00032: 32 0.288331 0.370979 1.86213109 :BAN00033: 33 0.323745 0.460540 0.18055975 :BAN00034: 34 0.324496 0.484700 0.11299022 :BAN00035: 35 0.404216 0.577947 0.00000000 :BAN00036: 36 0.404240 0.578078 0.00000000 :BAN00037: 37 0.614607 0.792996 0.00000000 :BAN00038: 38 0.626737 0.816510 0.00000000 :BAN00039: 39 0.691300 0.863233 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84230 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156836 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2280 0.0302 2.1446 4.3349 0.0000 1.3565 1.2649 1.2151 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1575 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.500142 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849237 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1236 1.6052 0.1382 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750475 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619065 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1206 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529256607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443873835 Ry :2S 001: 2S -59.370605778 Ry :2PP001: 2P* -51.072573517 Ry :2P 001: 2P -50.155171156 Ry :3S 001: 3S -6.038149866 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.042 0.000 0.000 549.042 :1S 002: 1S -860.282992297 Ry :2S 002: 2S -108.414926596 Ry :2PP002: 2P* -96.771538519 Ry :2P 002: 2P -94.084246327 Ry :3S 002: 3S -13.171653431 Ry :3PP002: 3P* -9.260600080 Ry :3P 002: 3P -8.891544082 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963932 0.000000 14883.124280 14889.088213 :RTO002: 2 39.155258 0.000000 34991.583119 35030.738377 :RTO003: 3 13.991567 0.000000 0.000000 13.991567 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7496655 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560282 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190651 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535432 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488675 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006109 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001069 :DIS : CHARGE DISTANCE ( 0.0006109 for atom 1 spin 1) 0.0003415 :BIG check (qbig,qrms,qtot) 0.204D-03 0.282D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.162D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.489D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.161D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9879 Expected 0.1669 Next 0.1451 All 0.9877 :INFO : Bounds 0.663D-01 0.200D+00 0.689D+00 0.663D-01 :DIRM : MEMORY 8/8 RESCALE 3.618 RED 0.988 PRED 0.167 NEXT 0.145 :INFO : DMIXM and Projections 0.663D-01 0.145D+00 :DIRP : |BROYD|= 0.363D-03 |PRATT|= 0.111D-03 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.112D-02 |PRATT|= 0.504D-03 ANGLE= 54.3 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191940 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.992 0.000 0.000 -145.992 partial forces :FOR003: 3.ATOM 16.341 0.000 0.000 -16.341 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 -145.992 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.341 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 -145.992000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.341000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE123:123. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51231 *10**21 V / m**2 V20 TOT/SRF= 0.44367 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25615 0.00000 0.00000 -0.25615 0.00000 0.00000 0.00000 -0.25615 0.00000 0.00000 -0.25615 0.00000 0.00000 0.00000 0.51231 0.00000 0.00000 0.51231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74225 *10**21 V / m**2 V20 TOT/SRF= -4.10691 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37112 0.00000 0.00000 2.37112 0.00000 0.00000 0.00000 2.37112 0.00000 0.00000 2.37112 0.00000 0.00000 0.00000 -4.74225 0.00000 0.00000 -4.74225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.613 0.000 0.000 -694.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.359 0.000 0.000 -16.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391601E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391601E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545381E-02 :DEN : DENSITY INTEGRALS = -5974.756158 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46611 v5,v5c,v5x -1.36834 -0.60068 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505319 -3.5505319 -3.5425544 -3.5425544 -3.5410749 :EIG00006: -3.5392654 -2.9736587 -2.9732910 -2.1786934 -2.1786410 :EIG00011: -2.1781060 -2.1779514 -2.1771767 -2.1771767 -2.1770445 :EIG00016: -2.1770445 -2.1760576 -2.1760202 -0.4963135 -0.3970922 :EIG00021: -0.0042766 0.0928064 0.1388756 0.1388756 0.1747316 :EIG00026: 0.2345466 0.2345466 0.2746788 0.2941584 0.3493740 :EIG00031: 0.3573026 0.3573026 0.3963206 0.4764431 0.5779524 :EIG00036: 0.5779524 0.6146062 0.7296292 0.7630284 0.8250439 :EIG00041: 0.8250439 0.8257821 0.9270707 1.0975074 1.1368292 :EIG00046: 1.1368292 1.1624448 1.2066505 1.2195493 1.2195493 :EIG00051: 1.3338827 1.3739676 1.5009970 1.5082326 1.5082326 :EIG00056: 1.6336802 1.6336802 1.6419296 1.7082818 1.7082818 :EIG00061: 1.7564267 1.7744576 1.8146049 1.9698036 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125053 0.178394 2.00000000 :BAN00025: 25 0.140704 0.207384 2.00000000 :BAN00026: 26 0.181975 0.245632 2.00000000 :BAN00027: 27 0.209181 0.251894 2.00000000 :BAN00028: 28 0.217425 0.298369 2.00000000 :BAN00029: 29 0.223617 0.316560 2.00000000 :BAN00030: 30 0.231987 0.349375 1.95510340 :BAN00031: 31 0.288265 0.366967 1.88924241 :BAN00032: 32 0.288354 0.370998 1.86211938 :BAN00033: 33 0.323776 0.460549 0.18052887 :BAN00034: 34 0.324527 0.484699 0.11300594 :BAN00035: 35 0.404234 0.577952 0.00000000 :BAN00036: 36 0.404259 0.578083 0.00000000 :BAN00037: 37 0.614606 0.792994 0.00000000 :BAN00038: 38 0.626733 0.816513 0.00000000 :BAN00039: 39 0.691305 0.863238 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156642 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3564 1.2650 1.2152 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1574 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.511232 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849317 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1382 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750793 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619099 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1206 0.3113 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131101 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528930258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443865813 Ry :2S 001: 2S -59.370586726 Ry :2PP001: 2P* -51.072555687 Ry :2P 001: 2P -50.155153215 Ry :3S 001: 3S -6.038124607 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.759 0.000 0.000 548.759 :1S 002: 1S -860.282999708 Ry :2S 002: 2S -108.414935917 Ry :2PP002: 2P* -96.771547327 Ry :2P 002: 2P -94.084255201 Ry :3S 002: 3S -13.171668916 Ry :3PP002: 3P* -9.260615435 Ry :3P 002: 3P -8.891559468 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963782 0.000000 14883.122604 14889.086386 :RTO002: 2 39.155464 0.000000 34991.582919 35030.738383 :RTO003: 3 13.991569 0.000000 0.000000 13.991569 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498266 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190987 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191940 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002275 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000975 :DIS : CHARGE DISTANCE ( 0.0004487 for atom 1 spin 1) 0.0002579 :BIG check (qbig,qrms,qtot) 0.150D-03 0.209D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.120D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.354D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.633D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.159D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.7324 Expected 0.1451 Next 0.1850 All 0.7248 :INFO : Bounds 0.915D-01 0.200D+00 0.540D+00 0.915D-01 :DIRM : MEMORY 8/8 RESCALE 3.657 RED 0.732 PRED 0.145 NEXT 0.185 :INFO : DMIXM and Projections 0.915D-01 0.185D+00 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.114D-03 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.361D-03 |PRATT|= 0.504D-03 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534661 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552194 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488459 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.854 0.000 0.000 -145.854 partial forces :FOR003: 3.ATOM 16.359 0.000 0.000 -16.359 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.854 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.359 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.854000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.359000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE124:124. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.51123 *10**21 V / m**2 V20 TOT/SRF= 0.44274 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25562 0.00000 0.00000 -0.25562 0.00000 0.00000 0.00000 -0.25562 0.00000 0.00000 -0.25562 0.00000 0.00000 0.00000 0.51123 0.00000 0.00000 0.51123 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.73931 *10**21 V / m**2 V20 TOT/SRF= -4.10437 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36966 0.00000 0.00000 2.36966 0.00000 0.00000 0.00000 2.36966 0.00000 0.00000 2.36966 0.00000 0.00000 0.00000 -4.73931 0.00000 0.00000 -4.73931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.532 0.000 0.000 -694.532 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.363 0.000 0.000 -16.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391592E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391592E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059913E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059913E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545582E-02 :DEN : DENSITY INTEGRALS = -5974.756253 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36833 -0.60067 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505255 -3.5505255 -3.5425479 -3.5425479 -3.5410604 :EIG00006: -3.5392508 -2.9736616 -2.9732939 -2.1786989 -2.1786465 :EIG00011: -2.1781115 -2.1779569 -2.1771823 -2.1771823 -2.1770501 :EIG00016: -2.1770501 -2.1760632 -2.1760258 -0.4963133 -0.3970934 :EIG00021: -0.0042761 0.0928106 0.1388820 0.1388820 0.1747369 :EIG00026: 0.2345500 0.2345500 0.2746865 0.2941688 0.3493800 :EIG00031: 0.3573094 0.3573094 0.3963254 0.4764415 0.5779541 :EIG00036: 0.5779541 0.6146062 0.7296324 0.7630307 0.8250432 :EIG00041: 0.8250432 0.8257832 0.9270710 1.0975040 1.1368295 :EIG00046: 1.1368295 1.1624448 1.2066483 1.2195486 1.2195486 :EIG00051: 1.3338814 1.3739677 1.5009972 1.5082307 1.5082307 :EIG00056: 1.6336793 1.6336793 1.6419342 1.7082845 1.7082845 :EIG00061: 1.7564267 1.7744602 1.8146053 1.9698007 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125056 0.178394 2.00000000 :BAN00025: 25 0.140707 0.207388 2.00000000 :BAN00026: 26 0.181978 0.245636 2.00000000 :BAN00027: 27 0.209187 0.251901 2.00000000 :BAN00028: 28 0.217433 0.298379 2.00000000 :BAN00029: 29 0.223622 0.316567 2.00000000 :BAN00030: 30 0.231989 0.349381 1.95510507 :BAN00031: 31 0.288275 0.366973 1.88924270 :BAN00032: 32 0.288363 0.371005 1.86211347 :BAN00033: 33 0.323786 0.460553 0.18052663 :BAN00034: 34 0.324538 0.484700 0.11301212 :BAN00035: 35 0.404241 0.577954 0.00000000 :BAN00036: 36 0.404265 0.578085 0.00000000 :BAN00037: 37 0.614606 0.792994 0.00000000 :BAN00038: 38 0.626733 0.816515 0.00000000 :BAN00039: 39 0.691306 0.863239 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3564 1.2650 1.2152 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1573 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.513781 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849345 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6053 0.1382 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750807 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131104 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528824895 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443858923 Ry :2S 001: 2S -59.370578503 Ry :2PP001: 2P* -51.072547600 Ry :2P 001: 2P -50.155145116 Ry :3S 001: 3S -6.038115417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.707 0.000 0.000 548.707 :1S 002: 1S -860.283004587 Ry :2S 002: 2S -108.414940876 Ry :2PP002: 2P* -96.771552221 Ry :2P 002: 2P -94.084260103 Ry :3S 002: 3S -13.171674745 Ry :3PP002: 3P* -9.260621224 Ry :3P 002: 3P -8.891565252 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963730 0.000000 14883.122244 14889.085974 :RTO002: 2 39.155543 0.000000 34991.582866 35030.738408 :RTO003: 3 13.991588 0.000000 0.000000 13.991588 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486315 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191103 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534661 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552194 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488459 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000915 :DIS : CHARGE DISTANCE ( 0.0003934 for atom 1 spin 1) 0.0002275 :BIG check (qbig,qrms,qtot) 0.131D-03 0.184D-03 0.227D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.309D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.631D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.157D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 0.8739 Expected 0.1850 Next 0.0483 All 0.8726 :INFO : Bounds 0.105D+00 0.200D+00 0.207D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 3.698 RED 0.874 PRED 0.185 NEXT 0.048 :INFO : DMIXM and Projections 0.105D+00 0.483D-01 :DIRP : |BROYD|= 0.402D-03 |PRATT|= 0.116D-03 ANGLE= 33.7 DEGREES :DIRB : |BROYD|= 0.913D-03 |PRATT|= 0.504D-03 ANGLE= 58.9 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534744 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488211 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192110 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274669 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.825 0.000 0.000 -145.825 partial forces :FOR003: 3.ATOM 16.363 0.000 0.000 -16.363 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 -145.825 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.363 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 -145.825000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.363000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE125:125. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.51169 *10**21 V / m**2 V20 TOT/SRF= 0.44314 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25585 0.00000 0.00000 -0.25585 0.00000 0.00000 0.00000 -0.25585 0.00000 0.00000 -0.25585 0.00000 0.00000 0.00000 0.51169 0.00000 0.00000 0.51169 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.73017 *10**21 V / m**2 V20 TOT/SRF= -4.09645 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36509 0.00000 0.00000 2.36509 0.00000 0.00000 0.00000 2.36509 0.00000 0.00000 2.36509 0.00000 0.00000 0.00000 -4.73017 0.00000 0.00000 -4.73017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.674 0.000 0.000 -694.674 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.361 0.000 0.000 -16.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060820E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545975E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545975E-02 :DEN : DENSITY INTEGRALS = -5974.756330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54077 -0.46609 v5,v5c,v5x -1.36831 -0.60063 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505063 -3.5505063 -3.5425287 -3.5425287 -3.5410383 :EIG00006: -3.5392288 -2.9736817 -2.9733140 -2.1787130 -2.1786606 :EIG00011: -2.1781260 -2.1779714 -2.1771964 -2.1771964 -2.1770642 :EIG00016: -2.1770642 -2.1760770 -2.1760396 -0.4963118 -0.3970958 :EIG00021: -0.0042716 0.0928259 0.1388940 0.1388940 0.1747555 :EIG00026: 0.2345565 0.2345565 0.2746994 0.2941859 0.3494003 :EIG00031: 0.3573226 0.3573226 0.3963429 0.4764408 0.5779562 :EIG00036: 0.5779562 0.6146070 0.7296423 0.7630342 0.8250454 :EIG00041: 0.8250454 0.8257826 0.9270724 1.0974980 1.1368303 :EIG00046: 1.1368303 1.1624461 1.2066464 1.2195474 1.2195474 :EIG00051: 1.3338788 1.3739673 1.5010013 1.5082293 1.5082293 :EIG00056: 1.6336788 1.6336788 1.6419455 1.7082918 1.7082918 :EIG00061: 1.7564263 1.7744630 1.8146091 1.9697964 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125067 0.178395 2.00000000 :BAN00025: 25 0.140713 0.207398 2.00000000 :BAN00026: 26 0.181986 0.245645 2.00000000 :BAN00027: 27 0.209205 0.251919 2.00000000 :BAN00028: 28 0.217449 0.298397 2.00000000 :BAN00029: 29 0.223637 0.316579 2.00000000 :BAN00030: 30 0.231999 0.349401 1.95512220 :BAN00031: 31 0.288295 0.366986 1.88919851 :BAN00032: 32 0.288383 0.371018 1.86209676 :BAN00033: 33 0.323805 0.460560 0.18055460 :BAN00034: 34 0.324557 0.484704 0.11302793 :BAN00035: 35 0.404255 0.577956 0.00000000 :BAN00036: 36 0.404280 0.578087 0.00000000 :BAN00037: 37 0.614607 0.792994 0.00000000 :BAN00038: 38 0.626732 0.816520 0.00000000 :BAN00039: 39 0.691309 0.863243 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3563 1.2649 1.2152 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1572 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.514688 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849407 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0104 0.5592 1.0573 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6053 0.1382 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750370 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619135 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528661825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443829443 Ry :2S 001: 2S -59.370557444 Ry :2PP001: 2P* -51.072525562 Ry :2P 001: 2P -50.155123164 Ry :3S 001: 3S -6.038095298 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.814 0.000 0.000 548.814 :1S 002: 1S -860.283024665 Ry :2S 002: 2S -108.414958669 Ry :2PP002: 2P* -96.771570339 Ry :2P 002: 2P -94.084278176 Ry :3S 002: 3S -13.171689478 Ry :3PP002: 3P* -9.260635895 Ry :3P 002: 3P -8.891579852 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963601 0.000000 14883.122533 14889.086134 :RTO002: 2 39.155748 0.000000 34991.582778 35030.738526 :RTO003: 3 13.991712 0.000000 0.000000 13.991712 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486940 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191353 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534744 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488211 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192110 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002834 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000716 :DIS : CHARGE DISTANCE ( 0.0002834 for atom 1 spin 1) 0.0001582 :BIG check (qbig,qrms,qtot) 0.945D-04 0.129D-03 0.158D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.666D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.219D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.155D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 0.6737 Expected 0.0483 Next 0.0588 All 0.7061 :INFO : Bounds 0.148D+00 0.200D+00 0.170D+01 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 3.760 RED 0.674 PRED 0.048 NEXT 0.059 :INFO : DMIXM and Projections 0.148D+00 0.588D-01 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.106D-03 ANGLE= 37.9 DEGREES :DIRB : |BROYD|= 0.882D-04 |PRATT|= 0.505D-03 ANGLE= 59.8 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534731 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552330 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488206 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192098 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274640 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.860 0.000 0.000 -145.860 partial forces :FOR003: 3.ATOM 16.361 0.000 0.000 -16.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.860 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.860000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.361000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE126:126. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51134 *10**21 V / m**2 V20 TOT/SRF= 0.44283 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25567 0.00000 0.00000 -0.25567 0.00000 0.00000 0.00000 -0.25567 0.00000 0.00000 -0.25567 0.00000 0.00000 0.00000 0.51134 0.00000 0.00000 0.51134 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72936 *10**21 V / m**2 V20 TOT/SRF= -4.09575 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36468 0.00000 0.00000 2.36468 0.00000 0.00000 0.00000 2.36468 0.00000 0.00000 2.36468 0.00000 0.00000 0.00000 -4.72936 0.00000 0.00000 -4.72936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.647 0.000 0.000 -694.647 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.363 0.000 0.000 -16.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391184E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391184E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060945E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060945E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545996E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545996E-02 :DEN : DENSITY INTEGRALS = -5974.756557 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54077 -0.46609 v5,v5c,v5x -1.36830 -0.60063 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505040 -3.5505040 -3.5425265 -3.5425265 -3.5410344 :EIG00006: -3.5392248 -2.9736833 -2.9733156 -2.1787115 -2.1786591 :EIG00011: -2.1781244 -2.1779698 -2.1771949 -2.1771949 -2.1770627 :EIG00016: -2.1770627 -2.1760755 -2.1760381 -0.4963105 -0.3970949 :EIG00021: -0.0042708 0.0928280 0.1388964 0.1388964 0.1747579 :EIG00026: 0.2345583 0.2345583 0.2747017 0.2941890 0.3494026 :EIG00031: 0.3573249 0.3573249 0.3963449 0.4764410 0.5779573 :EIG00036: 0.5779573 0.6146077 0.7296439 0.7630351 0.8250456 :EIG00041: 0.8250456 0.8257833 0.9270727 1.0974968 1.1368306 :EIG00046: 1.1368306 1.1624461 1.2066464 1.2195477 1.2195477 :EIG00051: 1.3338788 1.3739680 1.5010021 1.5082293 1.5082293 :EIG00056: 1.6336787 1.6336787 1.6419476 1.7082927 1.7082927 :EIG00061: 1.7564265 1.7744641 1.8146094 1.9697956 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125069 0.178396 2.00000000 :BAN00025: 25 0.140714 0.207399 2.00000000 :BAN00026: 26 0.181987 0.245647 2.00000000 :BAN00027: 27 0.209207 0.251922 2.00000000 :BAN00028: 28 0.217452 0.298401 2.00000000 :BAN00029: 29 0.223639 0.316582 2.00000000 :BAN00030: 30 0.232001 0.349403 1.95512298 :BAN00031: 31 0.288298 0.366988 1.88919725 :BAN00032: 32 0.288386 0.371020 1.86209474 :BAN00033: 33 0.323809 0.460562 0.18055543 :BAN00034: 34 0.324560 0.484705 0.11302959 :BAN00035: 35 0.404257 0.577957 0.00000000 :BAN00036: 36 0.404282 0.578088 0.00000000 :BAN00037: 37 0.614608 0.792994 0.00000000 :BAN00038: 38 0.626732 0.816521 0.00000000 :BAN00039: 39 0.691309 0.863244 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2276 0.0302 2.1446 4.3348 0.0000 1.3563 1.2649 1.2152 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1572 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.515248 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849412 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0104 0.5592 1.0573 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6053 0.1382 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750350 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131109 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528550404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443827250 Ry :2S 001: 2S -59.370555710 Ry :2PP001: 2P* -51.072523805 Ry :2P 001: 2P -50.155121408 Ry :3S 001: 3S -6.038092517 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.803 0.000 0.000 548.803 :1S 002: 1S -860.283022335 Ry :2S 002: 2S -108.414956444 Ry :2PP002: 2P* -96.771568091 Ry :2P 002: 2P -94.084275931 Ry :3S 002: 3S -13.171687846 Ry :3PP002: 3P* -9.260634281 Ry :3P 002: 3P -8.891578255 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963583 0.000000 14883.122700 14889.086283 :RTO002: 2 39.155730 0.000000 34991.582739 35030.738469 :RTO003: 3 13.991719 0.000000 0.000000 13.991719 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556079 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191398 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534731 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552330 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488206 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192098 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002698 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000663 :DIS : CHARGE DISTANCE ( 0.0002698 for atom 1 spin 1) 0.0001499 :BIG check (qbig,qrms,qtot) 0.899D-04 0.123D-03 0.150D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.629D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.209D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.154D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.9496 Expected 0.0588 Next 0.0372 All 0.9536 :INFO : Bounds 0.156D+00 0.200D+00 0.269D+01 0.156D+00 :DIRM : MEMORY 8/8 RESCALE 3.826 RED 0.950 PRED 0.059 NEXT 0.037 :INFO : DMIXM and Projections 0.156D+00 0.372D-01 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.107D-03 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.284D-03 |PRATT|= 0.505D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.156 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552404 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192067 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274637 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.844 0.000 0.000 -145.844 partial forces :FOR003: 3.ATOM 16.363 0.000 0.000 -16.363 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 -145.844 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.363 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 -145.844000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.363000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE127:127. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50994 *10**21 V / m**2 V20 TOT/SRF= 0.44162 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25497 0.00000 0.00000 -0.25497 0.00000 0.00000 0.00000 -0.25497 0.00000 0.00000 -0.25497 0.00000 0.00000 0.00000 0.50994 0.00000 0.00000 0.50994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72706 *10**21 V / m**2 V20 TOT/SRF= -4.09376 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36353 0.00000 0.00000 2.36353 0.00000 0.00000 0.00000 2.36353 0.00000 0.00000 2.36353 0.00000 0.00000 0.00000 -4.72706 0.00000 0.00000 -4.72706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.530 0.000 0.000 -694.530 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546043E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546043E-02 :DEN : DENSITY INTEGRALS = -5974.757216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36830 -0.60062 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504978 -3.5504978 -3.5425202 -3.5425202 -3.5410209 :EIG00006: -3.5392113 -2.9736860 -2.9733183 -2.1787066 -2.1786542 :EIG00011: -2.1781196 -2.1779650 -2.1771903 -2.1771903 -2.1770581 :EIG00016: -2.1770581 -2.1760711 -2.1760337 -0.4963066 -0.3970920 :EIG00021: -0.0042688 0.0928334 0.1389041 0.1389041 0.1747642 :EIG00026: 0.2345639 0.2345639 0.2747093 0.2941993 0.3494088 :EIG00031: 0.3573321 0.3573321 0.3963501 0.4764417 0.5779609 :EIG00036: 0.5779609 0.6146096 0.7296485 0.7630381 0.8250456 :EIG00041: 0.8250456 0.8257860 0.9270737 1.0974932 1.1368314 :EIG00046: 1.1368314 1.1624459 1.2066462 1.2195484 1.2195484 :EIG00051: 1.3338787 1.3739702 1.5010039 1.5082290 1.5082290 :EIG00056: 1.6336782 1.6336782 1.6419542 1.7082955 1.7082955 :EIG00061: 1.7564274 1.7744682 1.8146099 1.9697933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125074 0.178399 2.00000000 :BAN00025: 25 0.140719 0.207404 2.00000000 :BAN00026: 26 0.181992 0.245654 2.00000000 :BAN00027: 27 0.209214 0.251929 2.00000000 :BAN00028: 28 0.217460 0.298411 2.00000000 :BAN00029: 29 0.223645 0.316589 2.00000000 :BAN00030: 30 0.232005 0.349410 1.95512361 :BAN00031: 31 0.288308 0.366995 1.88919925 :BAN00032: 32 0.288395 0.371027 1.86208928 :BAN00033: 33 0.323819 0.460566 0.18055355 :BAN00034: 34 0.324570 0.484707 0.11303433 :BAN00035: 35 0.404264 0.577961 0.00000000 :BAN00036: 36 0.404288 0.578092 0.00000000 :BAN00037: 37 0.614610 0.792995 0.00000000 :BAN00038: 38 0.626732 0.816524 0.00000000 :BAN00039: 39 0.691312 0.863247 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156362 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2276 0.0302 2.1446 4.3348 0.0000 1.3563 1.2649 1.2152 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1571 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.517560 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0104 0.5592 1.0573 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.750354 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131111 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528203836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443823163 Ry :2S 001: 2S -59.370551319 Ry :2PP001: 2P* -51.072519551 Ry :2P 001: 2P -50.155117142 Ry :3S 001: 3S -6.038083975 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.747 0.000 0.000 548.747 :1S 002: 1S -860.283015729 Ry :2S 002: 2S -108.414950145 Ry :2PP002: 2P* -96.771561732 Ry :2P 002: 2P -94.084269580 Ry :3S 002: 3S -13.171682960 Ry :3PP002: 3P* -9.260629441 Ry :3P 002: 3P -8.891573458 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963533 0.000000 14883.123183 14889.086716 :RTO002: 2 39.155672 0.000000 34991.582647 35030.738319 :RTO003: 3 13.991729 0.000000 0.000000 13.991729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487120 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552404 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192067 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002267 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000983 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0002267 for atom 1 spin 1) 0.0001251 :BIG check (qbig,qrms,qtot) 0.756D-04 0.103D-03 0.125D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.521D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.177D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.612D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.8354 Expected 0.0372 Next 0.1333 All 0.8429 :INFO : Bounds 0.185D+00 0.200D+00 0.750D+00 0.185D+00 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.835 PRED 0.037 NEXT 0.133 :INFO : DMIXM and Projections 0.185D+00 0.133D+00 :DIRP : |BROYD|= 0.484D-03 |PRATT|= 0.112D-03 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.507D-03 ANGLE= 55.4 DEGREES MSEC1 MIXING SCHEME WITH 0.185 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274625 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.783 0.000 0.000 -145.783 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.783 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE128:128. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50513 *10**21 V / m**2 V20 TOT/SRF= 0.43745 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25256 0.00000 0.00000 -0.25256 0.00000 0.00000 0.00000 -0.25256 0.00000 0.00000 -0.25256 0.00000 0.00000 0.00000 0.50513 0.00000 0.00000 0.50513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.71930 *10**21 V / m**2 V20 TOT/SRF= -4.08703 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.35965 0.00000 0.00000 2.35965 0.00000 0.00000 0.00000 2.35965 0.00000 0.00000 2.35965 0.00000 0.00000 0.00000 -4.71930 0.00000 0.00000 -4.71930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09586 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.998 0.000 0.000 -693.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.405 0.000 0.000 -16.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392615E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392615E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546465E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546465E-02 :DEN : DENSITY INTEGRALS = -5974.758532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46607 v5,v5c,v5x -1.36826 -0.60057 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67543 v5,v5c,v5x 0.00277 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504708 -3.5504708 -3.5424932 -3.5424932 -3.5409615 :EIG00006: -3.5391519 -2.9736947 -2.9733270 -2.1787105 -2.1786581 :EIG00011: -2.1781237 -2.1779691 -2.1771949 -2.1771949 -2.1770627 :EIG00016: -2.1770627 -2.1760758 -2.1760384 -0.4962976 -0.3970885 :EIG00021: -0.0042637 0.0928549 0.1389348 0.1389348 0.1747902 :EIG00026: 0.2345835 0.2345835 0.2747416 0.2942433 0.3494351 :EIG00031: 0.3573623 0.3573623 0.3963723 0.4764393 0.5779717 :EIG00036: 0.5779717 0.6146136 0.7296655 0.7630486 0.8250439 :EIG00041: 0.8250439 0.8257940 0.9270759 1.0974774 1.1368337 :EIG00046: 1.1368337 1.1624441 1.2066404 1.2195479 1.2195479 :EIG00051: 1.3338747 1.3739751 1.5010079 1.5082240 1.5082240 :EIG00056: 1.6336750 1.6336750 1.6419796 1.7083072 1.7083072 :EIG00061: 1.7564283 1.7744833 1.8146113 1.9697813 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178407 2.00000000 :BAN00025: 25 0.140736 0.207425 2.00000000 :BAN00026: 26 0.182009 0.245679 2.00000000 :BAN00027: 27 0.209241 0.251960 2.00000000 :BAN00028: 28 0.217494 0.298455 2.00000000 :BAN00029: 29 0.223679 0.316620 2.00000000 :BAN00030: 30 0.232020 0.349436 1.95512909 :BAN00031: 31 0.288348 0.367025 1.88920152 :BAN00032: 32 0.288432 0.371057 1.86206212 :BAN00033: 33 0.323863 0.460583 0.18054623 :BAN00034: 34 0.324613 0.484714 0.11305788 :BAN00035: 35 0.404292 0.577972 0.00000000 :BAN00036: 36 0.404316 0.578102 0.00000000 :BAN00037: 37 0.614614 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816534 0.00000000 :BAN00039: 39 0.691319 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2274 0.0302 2.1446 4.3348 0.0000 1.3562 1.2650 1.2152 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0977 0.4136 0.1356 6.1569 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.527879 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6054 0.1383 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.750382 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619209 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131120 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527264914 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5797842075 = 26.1703263114 sum_i Sigma_oo(i)*n(i)/2= 81.8486527221 *n/2= 81.8944976265 :EORB -0.634251229726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443807595 Ry :2S 001: 2S -59.370529433 Ry :2PP001: 2P* -51.072498664 Ry :2P 001: 2P -50.155096162 Ry :3S 001: 3S -6.038046517 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.453 0.000 0.000 548.453 :1S 002: 1S -860.283018188 Ry :2S 002: 2S -108.414952554 Ry :2PP002: 2P* -96.771564063 Ry :2P 002: 2P -94.084271920 Ry :3S 002: 3S -13.171687449 Ry :3PP002: 3P* -9.260633925 Ry :3P 002: 3P -8.891577973 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963292 0.000000 14883.123614 14889.086906 :RTO002: 2 39.155724 0.000000 34991.582489 35030.738213 :RTO003: 3 13.991764 0.000000 0.000000 13.991764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502930 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488038 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000074 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000155 for atom 1 spin 1) 0.0000088 :BIG check (qbig,qrms,qtot) 0.518D-05 0.718D-05 0.881D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.139D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.180D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.2018 Expected 0.1333 Next 0.7019 All 0.1139 :INFO : Bounds 0.369D+00 0.200D+00 0.142D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 0.202 PRED 0.133 NEXT 0.702 :INFO : DMIXM and Projections 0.142D+00 0.702D+00 :DIRP : |BROYD|= 0.538D-04 |PRATT|= 0.214D-04 ANGLE= 21.3 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.444D-04 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534084 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192122 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274570 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.545 0.000 0.000 -145.545 partial forces :FOR003: 3.ATOM 16.405 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.545 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.545000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.405000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE129:129. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50558 *10**21 V / m**2 V20 TOT/SRF= 0.43784 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25279 0.00000 0.00000 -0.25279 0.00000 0.00000 0.00000 -0.25279 0.00000 0.00000 -0.25279 0.00000 0.00000 0.00000 0.50558 0.00000 0.00000 0.50558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72012 *10**21 V / m**2 V20 TOT/SRF= -4.08774 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36006 0.00000 0.00000 2.36006 0.00000 0.00000 0.00000 2.36006 0.00000 0.00000 2.36006 0.00000 0.00000 0.00000 -4.72012 0.00000 0.00000 -4.72012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11069 *10**21 V / m**2 V20 TOT/SRF= -0.09586 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11069 0.00000 0.00000 -0.11069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.993 0.000 0.000 -693.993 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.406 0.000 0.000 -16.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393031E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393031E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546416E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546416E-02 :DEN : DENSITY INTEGRALS = -5974.758336 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46607 v5,v5c,v5x -1.36825 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504702 -3.5504702 -3.5424926 -3.5424926 -3.5409609 :EIG00006: -3.5391513 -2.9736941 -2.9733264 -2.1787127 -2.1786603 :EIG00011: -2.1781259 -2.1779713 -2.1771970 -2.1771970 -2.1770648 :EIG00016: -2.1770648 -2.1760779 -2.1760406 -0.4962976 -0.3970888 :EIG00021: -0.0042635 0.0928556 0.1389352 0.1389352 0.1747912 :EIG00026: 0.2345837 0.2345837 0.2747420 0.2942438 0.3494359 :EIG00031: 0.3573628 0.3573628 0.3963729 0.4764394 0.5779715 :EIG00036: 0.5779715 0.6146136 0.7296659 0.7630485 0.8250440 :EIG00041: 0.8250440 0.8257940 0.9270758 1.0974774 1.1368337 :EIG00046: 1.1368337 1.1624437 1.2066403 1.2195477 1.2195477 :EIG00051: 1.3338743 1.3739749 1.5010082 1.5082239 1.5082239 :EIG00056: 1.6336750 1.6336750 1.6419805 1.7083073 1.7083073 :EIG00061: 1.7564281 1.7744839 1.8146112 1.9697812 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125092 0.178407 2.00000000 :BAN00025: 25 0.140736 0.207425 2.00000000 :BAN00026: 26 0.182010 0.245679 2.00000000 :BAN00027: 27 0.209242 0.251961 2.00000000 :BAN00028: 28 0.217495 0.298456 2.00000000 :BAN00029: 29 0.223679 0.316621 2.00000000 :BAN00030: 30 0.232021 0.349437 1.95513028 :BAN00031: 31 0.288349 0.367025 1.88920035 :BAN00032: 32 0.288433 0.371057 1.86206213 :BAN00033: 33 0.323863 0.460583 0.18054835 :BAN00034: 34 0.324614 0.484714 0.11305890 :BAN00035: 35 0.404292 0.577972 0.00000000 :BAN00036: 36 0.404316 0.578102 0.00000000 :BAN00037: 37 0.614614 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816534 0.00000000 :BAN00039: 39 0.691319 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155925 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.495928 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763346 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131140 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528505226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443810209 Ry :2S 001: 2S -59.370530935 Ry :2PP001: 2P* -51.072500344 Ry :2P 001: 2P -50.155097826 Ry :3S 001: 3S -6.038045910 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.451 0.000 0.000 548.451 :1S 002: 1S -860.283023810 Ry :2S 002: 2S -108.414957354 Ry :2PP002: 2P* -96.771569033 Ry :2P 002: 2P -94.084276867 Ry :3S 002: 3S -13.171689776 Ry :3PP002: 3P* -9.260636235 Ry :3P 002: 3P -8.891580240 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963196 0.000000 14883.123809 14889.087005 :RTO002: 2 39.155654 0.000000 34991.582591 35030.738245 :RTO003: 3 13.991769 0.000000 0.000000 13.991769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551173 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486497 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192190 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534084 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192122 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006083 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0006083 for atom 1 spin 1) 0.0002559 :BIG check (qbig,qrms,qtot) 0.203D-03 0.255D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.425D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.610D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 18.1070 Expected 0.7019 Next 0.0329 All 21.2166 :INFO : Bounds 0.712D-01 0.200D+00 0.304D+01 0.712D-01 :DIRM : MEMORY 8/8 RESCALE 3.788 RED 18.107 PRED 0.702 NEXT 0.033 :INFO : DMIXM and Projections 0.712D-01 0.329D-01 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.107D-03 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.710D-04 |PRATT|= 0.470D-03 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488066 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192114 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.542 0.000 0.000 -145.542 partial forces :FOR003: 3.ATOM 16.406 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.542 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.542000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.406000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE130:130. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50512 *10**21 V / m**2 V20 TOT/SRF= 0.43745 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25256 0.00000 0.00000 -0.25256 0.00000 0.00000 0.00000 -0.25256 0.00000 0.00000 -0.25256 0.00000 0.00000 0.00000 0.50512 0.00000 0.00000 0.50512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.71966 *10**21 V / m**2 V20 TOT/SRF= -4.08734 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.35983 0.00000 0.00000 2.35983 0.00000 0.00000 0.00000 2.35983 0.00000 0.00000 2.35983 0.00000 0.00000 0.00000 -4.71966 0.00000 0.00000 -4.71966 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.978 0.000 0.000 -693.978 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.407 0.000 0.000 -16.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062862E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062862E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546428E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546428E-02 :DEN : DENSITY INTEGRALS = -5974.758518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54071 -0.46607 v5,v5c,v5x -1.36826 -0.60057 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504705 -3.5504705 -3.5424929 -3.5424929 -3.5409606 :EIG00006: -3.5391510 -2.9736946 -2.9733269 -2.1787103 -2.1786579 :EIG00011: -2.1781235 -2.1779689 -2.1771947 -2.1771947 -2.1770625 :EIG00016: -2.1770625 -2.1760756 -2.1760382 -0.4962971 -0.3970881 :EIG00021: -0.0042635 0.0928555 0.1389355 0.1389355 0.1747909 :EIG00026: 0.2345841 0.2345841 0.2747422 0.2942440 0.3494355 :EIG00031: 0.3573629 0.3573629 0.3963726 0.4764395 0.5779719 :EIG00036: 0.5779719 0.6146139 0.7296660 0.7630488 0.8250439 :EIG00041: 0.8250439 0.8257943 0.9270760 1.0974772 1.1368338 :EIG00046: 1.1368338 1.1624439 1.2066404 1.2195480 1.2195480 :EIG00051: 1.3338746 1.3739754 1.5010082 1.5082240 1.5082240 :EIG00056: 1.6336750 1.6336750 1.6419806 1.7083073 1.7083073 :EIG00061: 1.7564284 1.7744840 1.8146112 1.9697811 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125092 0.178407 2.00000000 :BAN00025: 25 0.140737 0.207425 2.00000000 :BAN00026: 26 0.182010 0.245679 2.00000000 :BAN00027: 27 0.209242 0.251961 2.00000000 :BAN00028: 28 0.217495 0.298456 2.00000000 :BAN00029: 29 0.223679 0.316621 2.00000000 :BAN00030: 30 0.232021 0.349436 1.95512750 :BAN00031: 31 0.288349 0.367025 1.88919640 :BAN00032: 32 0.288433 0.371058 1.86205736 :BAN00033: 33 0.323863 0.460583 0.18054260 :BAN00034: 34 0.324614 0.484714 0.11305636 :BAN00035: 35 0.404292 0.577972 0.00000000 :BAN00036: 36 0.404316 0.578103 0.00000000 :BAN00037: 37 0.614614 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816534 0.00000000 :BAN00039: 39 0.691319 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.496105 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849360 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763373 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131141 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528456995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443809220 Ry :2S 001: 2S -59.370530599 Ry :2PP001: 2P* -51.072499925 Ry :2P 001: 2P -50.155097415 Ry :3S 001: 3S -6.038046044 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.444 0.000 0.000 548.444 :1S 002: 1S -860.283019241 Ry :2S 002: 2S -108.414953296 Ry :2PP002: 2P* -96.771564873 Ry :2P 002: 2P -94.084272722 Ry :3S 002: 3S -13.171687289 Ry :3PP002: 3P* -9.260633768 Ry :3P 002: 3P -8.891577804 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963198 0.000000 14883.123801 14889.086999 :RTO002: 2 39.155631 0.000000 34991.582525 35030.738156 :RTO003: 3 13.991771 0.000000 0.000000 13.991771 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486470 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192194 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488066 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192114 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006068 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000167 :DIS : CHARGE DISTANCE ( 0.0006068 for atom 1 spin 1) 0.0002564 :BIG check (qbig,qrms,qtot) 0.202D-03 0.255D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.138D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.422D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.605D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.9945 Expected 0.0329 Next 0.0188 All 0.9941 :INFO : Bounds 0.717D-01 0.200D+00 0.533D+01 0.717D-01 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 0.994 PRED 0.033 NEXT 0.019 :INFO : DMIXM and Projections 0.717D-01 0.188D-01 :DIRP : |BROYD|= 0.601D-04 |PRATT|= 0.107D-03 ANGLE= 106.9 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.470D-03 ANGLE= 112.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534049 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552783 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.534 0.000 0.000 -145.534 partial forces :FOR003: 3.ATOM 16.407 0.000 0.000 -16.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.534 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.534000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.407000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE131:131. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50617 *10**21 V / m**2 V20 TOT/SRF= 0.43835 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25308 0.00000 0.00000 -0.25308 0.00000 0.00000 0.00000 -0.25308 0.00000 0.00000 -0.25308 0.00000 0.00000 0.00000 0.50617 0.00000 0.00000 0.50617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72083 *10**21 V / m**2 V20 TOT/SRF= -4.08836 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36041 0.00000 0.00000 2.36041 0.00000 0.00000 0.00000 2.36041 0.00000 0.00000 2.36041 0.00000 0.00000 0.00000 -4.72083 0.00000 0.00000 -4.72083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11069 *10**21 V / m**2 V20 TOT/SRF= -0.09586 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11069 0.00000 0.00000 -0.11069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.014 0.000 0.000 -694.014 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.405 0.000 0.000 -16.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393290E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393290E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062905E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546405E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546405E-02 :DEN : DENSITY INTEGRALS = -5974.758152 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46608 v5,v5c,v5x -1.36825 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504701 -3.5504701 -3.5424925 -3.5424925 -3.5409617 :EIG00006: -3.5391521 -2.9736931 -2.9733254 -2.1787152 -2.1786628 :EIG00011: -2.1781283 -2.1779737 -2.1771993 -2.1771993 -2.1770671 :EIG00016: -2.1770671 -2.1760802 -2.1760429 -0.4962985 -0.3970897 :EIG00021: -0.0042638 0.0928551 0.1389345 0.1389345 0.1747909 :EIG00026: 0.2345830 0.2345830 0.2747415 0.2942430 0.3494360 :EIG00031: 0.3573622 0.3573622 0.3963729 0.4764392 0.5779711 :EIG00036: 0.5779711 0.6146131 0.7296656 0.7630481 0.8250439 :EIG00041: 0.8250439 0.8257935 0.9270757 1.0974781 1.1368335 :EIG00046: 1.1368335 1.1624435 1.2066403 1.2195474 1.2195474 :EIG00051: 1.3338741 1.3739743 1.5010081 1.5082238 1.5082238 :EIG00056: 1.6336751 1.6336751 1.6419797 1.7083069 1.7083069 :EIG00061: 1.7564279 1.7744835 1.8146111 1.9697816 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178406 2.00000000 :BAN00025: 25 0.140736 0.207425 2.00000000 :BAN00026: 26 0.182009 0.245678 2.00000000 :BAN00027: 27 0.209242 0.251961 2.00000000 :BAN00028: 28 0.217494 0.298455 2.00000000 :BAN00029: 29 0.223679 0.316620 2.00000000 :BAN00030: 30 0.232020 0.349437 1.95513016 :BAN00031: 31 0.288348 0.367025 1.88919485 :BAN00032: 32 0.288433 0.371057 1.86206009 :BAN00033: 33 0.323863 0.460583 0.18054734 :BAN00034: 34 0.324614 0.484714 0.11305804 :BAN00035: 35 0.404292 0.577971 0.00000000 :BAN00036: 36 0.404316 0.578102 0.00000000 :BAN00037: 37 0.614613 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816534 0.00000000 :BAN00039: 39 0.691319 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155926 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.495646 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763333 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131140 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528567052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443811068 Ry :2S 001: 2S -59.370530835 Ry :2PP001: 2P* -51.072500344 Ry :2P 001: 2P -50.155097817 Ry :3S 001: 3S -6.038046078 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.459 0.000 0.000 548.459 :1S 002: 1S -860.283028019 Ry :2S 002: 2S -108.414961191 Ry :2PP002: 2P* -96.771572946 Ry :2P 002: 2P -94.084280771 Ry :3S 002: 3S -13.171692267 Ry :3PP002: 3P* -9.260638702 Ry :3P 002: 3P -8.891582677 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963201 0.000000 14883.123734 14889.086935 :RTO002: 2 39.155678 0.000000 34991.582659 35030.738337 :RTO003: 3 13.991765 0.000000 0.000000 13.991765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509258 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486514 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534049 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552783 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006122 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001437 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0006122 for atom 1 spin 1) 0.0002564 :BIG check (qbig,qrms,qtot) 0.204D-03 0.257D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.428D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.188D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 1.0127 Expected 0.0188 Next 0.0185 All 1.0145 :INFO : Bounds 0.706D-01 0.200D+00 0.539D+01 0.706D-01 :DIRM : MEMORY 8/8 RESCALE 3.794 RED 1.013 PRED 0.019 NEXT 0.019 :INFO : DMIXM and Projections 0.706D-01 0.185D-01 :DIRP : |BROYD|= 0.330D-05 |PRATT|= 0.106D-03 ANGLE= 110.2 DEGREES :DIRB : |BROYD|= 0.119D-04 |PRATT|= 0.470D-03 ANGLE= 135.7 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552782 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488059 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.555 0.000 0.000 -145.555 partial forces :FOR003: 3.ATOM 16.405 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.555 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.405000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE132:132. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50621 *10**21 V / m**2 V20 TOT/SRF= 0.43839 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25311 0.00000 0.00000 -0.25311 0.00000 0.00000 0.00000 -0.25311 0.00000 0.00000 -0.25311 0.00000 0.00000 0.00000 0.50621 0.00000 0.00000 0.50621 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72085 *10**21 V / m**2 V20 TOT/SRF= -4.08838 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36043 0.00000 0.00000 2.36043 0.00000 0.00000 0.00000 2.36043 0.00000 0.00000 2.36043 0.00000 0.00000 0.00000 -4.72085 0.00000 0.00000 -4.72085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11069 *10**21 V / m**2 V20 TOT/SRF= -0.09586 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11069 0.00000 0.00000 -0.11069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.015 0.000 0.000 -694.015 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.405 0.000 0.000 -16.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393303E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393303E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062902E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062902E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546411E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546411E-02 :DEN : DENSITY INTEGRALS = -5974.758155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46608 v5,v5c,v5x -1.36825 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504700 -3.5504700 -3.5424924 -3.5424924 -3.5409616 :EIG00006: -3.5391520 -2.9736930 -2.9733253 -2.1787153 -2.1786629 :EIG00011: -2.1781284 -2.1779738 -2.1771995 -2.1771995 -2.1770673 :EIG00016: -2.1770673 -2.1760804 -2.1760430 -0.4962987 -0.3970898 :EIG00021: -0.0042639 0.0928550 0.1389344 0.1389344 0.1747908 :EIG00026: 0.2345829 0.2345829 0.2747415 0.2942430 0.3494360 :EIG00031: 0.3573622 0.3573622 0.3963730 0.4764392 0.5779711 :EIG00036: 0.5779711 0.6146130 0.7296655 0.7630481 0.8250438 :EIG00041: 0.8250438 0.8257934 0.9270757 1.0974782 1.1368335 :EIG00046: 1.1368335 1.1624435 1.2066402 1.2195474 1.2195474 :EIG00051: 1.3338741 1.3739742 1.5010080 1.5082237 1.5082237 :EIG00056: 1.6336751 1.6336751 1.6419795 1.7083069 1.7083069 :EIG00061: 1.7564278 1.7744834 1.8146111 1.9697817 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178406 2.00000000 :BAN00025: 25 0.140736 0.207425 2.00000000 :BAN00026: 26 0.182009 0.245678 2.00000000 :BAN00027: 27 0.209242 0.251961 2.00000000 :BAN00028: 28 0.217494 0.298455 2.00000000 :BAN00029: 29 0.223679 0.316620 2.00000000 :BAN00030: 30 0.232020 0.349437 1.95513034 :BAN00031: 31 0.288348 0.367025 1.88919499 :BAN00032: 32 0.288433 0.371057 1.86206042 :BAN00033: 33 0.323863 0.460583 0.18054747 :BAN00034: 34 0.324614 0.484714 0.11305824 :BAN00035: 35 0.404292 0.577971 0.00000000 :BAN00036: 36 0.404316 0.578102 0.00000000 :BAN00037: 37 0.614613 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816534 0.00000000 :BAN00039: 39 0.691319 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155927 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.495647 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763337 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131140 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.528568673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443810753 Ry :2S 001: 2S -59.370530366 Ry :2PP001: 2P* -51.072499883 Ry :2P 001: 2P -50.155097356 Ry :3S 001: 3S -6.038045950 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.458 0.000 0.000 548.458 :1S 002: 1S -860.283028012 Ry :2S 002: 2S -108.414961243 Ry :2PP002: 2P* -96.771572986 Ry :2P 002: 2P -94.084280812 Ry :3S 002: 3S -13.171692426 Ry :3PP002: 3P* -9.260638859 Ry :3P 002: 3P -8.891582834 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963203 0.000000 14883.123686 14889.086890 :RTO002: 2 39.155681 0.000000 34991.582657 35030.738338 :RTO003: 3 13.991765 0.000000 0.000000 13.991765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509268 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486519 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552782 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488059 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006134 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0006134 for atom 1 spin 1) 0.0002567 :BIG check (qbig,qrms,qtot) 0.204D-03 0.257D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.200D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 1.0014 Expected 0.0185 Next 0.0178 All 1.0014 :INFO : Bounds 0.705D-01 0.200D+00 0.562D+01 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 3.801 RED 1.001 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.705D-01 0.178D-01 :DIRP : |BROYD|= 0.781D-05 |PRATT|= 0.107D-03 ANGLE= 67.8 DEGREES :DIRB : |BROYD|= 0.219D-04 |PRATT|= 0.470D-03 ANGLE= 62.2 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192133 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.557 0.000 0.000 -145.557 partial forces :FOR003: 3.ATOM 16.405 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.557 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.557000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.405000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE133:133. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50627 *10**21 V / m**2 V20 TOT/SRF= 0.43844 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25313 0.00000 0.00000 -0.25313 0.00000 0.00000 0.00000 -0.25313 0.00000 0.00000 -0.25313 0.00000 0.00000 0.00000 0.50627 0.00000 0.00000 0.50627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72099 *10**21 V / m**2 V20 TOT/SRF= -4.08849 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36049 0.00000 0.00000 2.36049 0.00000 0.00000 0.00000 2.36049 0.00000 0.00000 2.36049 0.00000 0.00000 0.00000 -4.72099 0.00000 0.00000 -4.72099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09586 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.025 0.000 0.000 -694.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.405 0.000 0.000 -16.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393304E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393304E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546395E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546395E-02 :DEN : DENSITY INTEGRALS = -5974.758118 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46608 v5,v5c,v5x -1.36826 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504706 -3.5504706 -3.5424930 -3.5424930 -3.5409627 :EIG00006: -3.5391531 -2.9736930 -2.9733253 -2.1787152 -2.1786628 :EIG00011: -2.1781283 -2.1779737 -2.1771994 -2.1771994 -2.1770672 :EIG00016: -2.1770672 -2.1760803 -2.1760429 -0.4962986 -0.3970897 :EIG00021: -0.0042638 0.0928548 0.1389340 0.1389340 0.1747904 :EIG00026: 0.2345827 0.2345827 0.2747410 0.2942423 0.3494355 :EIG00031: 0.3573618 0.3573618 0.3963725 0.4764393 0.5779709 :EIG00036: 0.5779709 0.6146131 0.7296653 0.7630480 0.8250440 :EIG00041: 0.8250440 0.8257934 0.9270757 1.0974784 1.1368336 :EIG00046: 1.1368336 1.1624436 1.2066404 1.2195475 1.2195475 :EIG00051: 1.3338742 1.3739742 1.5010081 1.5082239 1.5082239 :EIG00056: 1.6336752 1.6336752 1.6419794 1.7083068 1.7083068 :EIG00061: 1.7564279 1.7744834 1.8146111 1.9697819 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178406 2.00000000 :BAN00025: 25 0.140735 0.207425 2.00000000 :BAN00026: 26 0.182009 0.245678 2.00000000 :BAN00027: 27 0.209242 0.251960 2.00000000 :BAN00028: 28 0.217494 0.298455 2.00000000 :BAN00029: 29 0.223678 0.316620 2.00000000 :BAN00030: 30 0.232020 0.349436 1.95513108 :BAN00031: 31 0.288348 0.367024 1.88919890 :BAN00032: 32 0.288432 0.371056 1.86206352 :BAN00033: 33 0.323862 0.460582 0.18054985 :BAN00034: 34 0.324613 0.484714 0.11305883 :BAN00035: 35 0.404291 0.577971 0.00000000 :BAN00036: 36 0.404315 0.578102 0.00000000 :BAN00037: 37 0.614613 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816534 0.00000000 :BAN00039: 39 0.691319 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155930 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.495497 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763327 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528584422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443811500 Ry :2S 001: 2S -59.370531402 Ry :2PP001: 2P* -51.072500895 Ry :2P 001: 2P -50.155098370 Ry :3S 001: 3S -6.038046746 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.466 0.000 0.000 548.466 :1S 002: 1S -860.283028274 Ry :2S 002: 2S -108.414961396 Ry :2PP002: 2P* -96.771573162 Ry :2P 002: 2P -94.084280985 Ry :3S 002: 3S -13.171692307 Ry :3PP002: 3P* -9.260638742 Ry :3P 002: 3P -8.891582714 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963205 0.000000 14883.123750 14889.086955 :RTO002: 2 39.155679 0.000000 34991.582673 35030.738352 :RTO003: 3 13.991764 0.000000 0.000000 13.991764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486500 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534067 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192133 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006099 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001450 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0006099 for atom 1 spin 1) 0.0002559 :BIG check (qbig,qrms,qtot) 0.203D-03 0.256D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.427D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.217D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.9964 Expected 0.0178 Next 0.0182 All 0.9948 :INFO : Bounds 0.709D-01 0.200D+00 0.550D+01 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 3.808 RED 0.996 PRED 0.018 NEXT 0.018 :INFO : DMIXM and Projections 0.709D-01 0.182D-01 :DIRP : |BROYD|= 0.229D-05 |PRATT|= 0.107D-03 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.793D-05 |PRATT|= 0.470D-03 ANGLE= 127.9 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.559 0.000 0.000 -145.559 partial forces :FOR003: 3.ATOM 16.405 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.559 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.559000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.405000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE134:134. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50634 *10**21 V / m**2 V20 TOT/SRF= 0.43850 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25317 0.00000 0.00000 -0.25317 0.00000 0.00000 0.00000 -0.25317 0.00000 0.00000 -0.25317 0.00000 0.00000 0.00000 0.50634 0.00000 0.00000 0.50634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72095 *10**21 V / m**2 V20 TOT/SRF= -4.08846 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36048 0.00000 0.00000 2.36048 0.00000 0.00000 0.00000 2.36048 0.00000 0.00000 2.36048 0.00000 0.00000 0.00000 -4.72095 0.00000 0.00000 -4.72095 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09586 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.030 0.000 0.000 -694.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.404 0.000 0.000 -16.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393299E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393299E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546399E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546399E-02 :DEN : DENSITY INTEGRALS = -5974.758115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46608 v5,v5c,v5x -1.36826 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504705 -3.5504705 -3.5424929 -3.5424929 -3.5409628 :EIG00006: -3.5391532 -2.9736931 -2.9733254 -2.1787154 -2.1786630 :EIG00011: -2.1781285 -2.1779739 -2.1771995 -2.1771995 -2.1770673 :EIG00016: -2.1770673 -2.1760804 -2.1760430 -0.4962987 -0.3970898 :EIG00021: -0.0042639 0.0928548 0.1389339 0.1389339 0.1747905 :EIG00026: 0.2345826 0.2345826 0.2747409 0.2942422 0.3494356 :EIG00031: 0.3573617 0.3573617 0.3963726 0.4764393 0.5779709 :EIG00036: 0.5779709 0.6146130 0.7296653 0.7630479 0.8250440 :EIG00041: 0.8250440 0.8257933 0.9270757 1.0974785 1.1368335 :EIG00046: 1.1368335 1.1624436 1.2066404 1.2195474 1.2195474 :EIG00051: 1.3338742 1.3739742 1.5010081 1.5082239 1.5082239 :EIG00056: 1.6336752 1.6336752 1.6419793 1.7083068 1.7083068 :EIG00061: 1.7564279 1.7744832 1.8146112 1.9697819 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178406 2.00000000 :BAN00025: 25 0.140735 0.207425 2.00000000 :BAN00026: 26 0.182009 0.245678 2.00000000 :BAN00027: 27 0.209242 0.251960 2.00000000 :BAN00028: 28 0.217494 0.298454 2.00000000 :BAN00029: 29 0.223678 0.316620 2.00000000 :BAN00030: 30 0.232020 0.349436 1.95513141 :BAN00031: 31 0.288348 0.367024 1.88919825 :BAN00032: 32 0.288432 0.371056 1.86206364 :BAN00033: 33 0.323862 0.460582 0.18055044 :BAN00034: 34 0.324613 0.484714 0.11305899 :BAN00035: 35 0.404291 0.577971 0.00000000 :BAN00036: 36 0.404316 0.578102 0.00000000 :BAN00037: 37 0.614613 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816533 0.00000000 :BAN00039: 39 0.691319 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.495426 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763324 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.528586898 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443811109 Ry :2S 001: 2S -59.370531065 Ry :2PP001: 2P* -51.072500546 Ry :2P 001: 2P -50.155098022 Ry :3S 001: 3S -6.038046670 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.468 0.000 0.000 548.468 :1S 002: 1S -860.283028453 Ry :2S 002: 2S -108.414961573 Ry :2PP002: 2P* -96.771573340 Ry :2P 002: 2P -94.084281162 Ry :3S 002: 3S -13.171692469 Ry :3PP002: 3P* -9.260638903 Ry :3P 002: 3P -8.891582874 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963206 0.000000 14883.123735 14889.086941 :RTO002: 2 39.155681 0.000000 34991.582673 35030.738354 :RTO003: 3 13.991765 0.000000 0.000000 13.991765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192165 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006102 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001448 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0006102 for atom 1 spin 1) 0.0002559 :BIG check (qbig,qrms,qtot) 0.203D-03 0.256D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.427D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.580D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.239D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 1.0006 Expected 0.0182 Next 0.0192 All 1.0003 :INFO : Bounds 0.709D-01 0.200D+00 0.520D+01 0.709D-01 :DIRM : MEMORY 8/8 RESCALE 3.795 RED 1.001 PRED 0.018 NEXT 0.019 :INFO : DMIXM and Projections 0.709D-01 0.192D-01 :DIRP : |BROYD|= 0.102D-04 |PRATT|= 0.107D-03 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.303D-04 |PRATT|= 0.470D-03 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534079 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192135 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.562 0.000 0.000 -145.562 partial forces :FOR003: 3.ATOM 16.404 0.000 0.000 -16.404 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 -145.562 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.404 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 -145.562000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.404000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE135:135. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50608 *10**21 V / m**2 V20 TOT/SRF= 0.43828 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25304 0.00000 0.00000 -0.25304 0.00000 0.00000 0.00000 -0.25304 0.00000 0.00000 -0.25304 0.00000 0.00000 0.00000 0.50608 0.00000 0.00000 0.50608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72101 *10**21 V / m**2 V20 TOT/SRF= -4.08852 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36051 0.00000 0.00000 2.36051 0.00000 0.00000 0.00000 2.36051 0.00000 0.00000 2.36051 0.00000 0.00000 0.00000 -4.72101 0.00000 0.00000 -4.72101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09586 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.013 0.000 0.000 -694.013 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.405 0.000 0.000 -16.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393245E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393245E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062869E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062869E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546398E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546398E-02 :DEN : DENSITY INTEGRALS = -5974.758052 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46608 v5,v5c,v5x -1.36826 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504713 -3.5504713 -3.5424937 -3.5424937 -3.5409628 :EIG00006: -3.5391532 -2.9736925 -2.9733248 -2.1787157 -2.1786633 :EIG00011: -2.1781288 -2.1779742 -2.1771999 -2.1771999 -2.1770677 :EIG00016: -2.1770677 -2.1760808 -2.1760434 -0.4962987 -0.3970898 :EIG00021: -0.0042640 0.0928546 0.1389339 0.1389339 0.1747900 :EIG00026: 0.2345826 0.2345826 0.2747409 0.2942422 0.3494349 :EIG00031: 0.3573616 0.3573616 0.3963719 0.4764391 0.5779707 :EIG00036: 0.5779707 0.6146130 0.7296651 0.7630479 0.8250439 :EIG00041: 0.8250439 0.8257935 0.9270756 1.0974783 1.1368336 :EIG00046: 1.1368336 1.1624436 1.2066402 1.2195474 1.2195474 :EIG00051: 1.3338741 1.3739743 1.5010079 1.5082237 1.5082237 :EIG00056: 1.6336752 1.6336752 1.6419795 1.7083068 1.7083068 :EIG00061: 1.7564279 1.7744835 1.8146110 1.9697817 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178406 2.00000000 :BAN00025: 25 0.140735 0.207424 2.00000000 :BAN00026: 26 0.182009 0.245678 2.00000000 :BAN00027: 27 0.209241 0.251960 2.00000000 :BAN00028: 28 0.217493 0.298454 2.00000000 :BAN00029: 29 0.223678 0.316619 2.00000000 :BAN00030: 30 0.232020 0.349436 1.95513083 :BAN00031: 31 0.288347 0.367024 1.88920305 :BAN00032: 32 0.288432 0.371056 1.86206502 :BAN00033: 33 0.323862 0.460582 0.18054976 :BAN00034: 34 0.324613 0.484713 0.11305904 :BAN00035: 35 0.404291 0.577971 0.00000000 :BAN00036: 36 0.404315 0.578101 0.00000000 :BAN00037: 37 0.614613 0.792995 0.00000000 :BAN00038: 38 0.626728 0.816533 0.00000000 :BAN00039: 39 0.691319 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.495667 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849363 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763338 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619216 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131139 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528604131 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443812759 Ry :2S 001: 2S -59.370532464 Ry :2PP001: 2P* -51.072501986 Ry :2P 001: 2P -50.155099459 Ry :3S 001: 3S -6.038047278 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.458 0.000 0.000 548.458 :1S 002: 1S -860.283028955 Ry :2S 002: 2S -108.414962027 Ry :2PP002: 2P* -96.771573800 Ry :2P 002: 2P -94.084281622 Ry :3S 002: 3S -13.171692862 Ry :3PP002: 3P* -9.260639293 Ry :3P 002: 3P -8.891583262 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963202 0.000000 14883.123703 14889.086905 :RTO002: 2 39.155684 0.000000 34991.582659 35030.738343 :RTO003: 3 13.991761 0.000000 0.000000 13.991761 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551239 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192163 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534079 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192135 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006064 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001446 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000127 :DIS : CHARGE DISTANCE ( 0.0006064 for atom 1 spin 1) 0.0002546 :BIG check (qbig,qrms,qtot) 0.202D-03 0.255D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.138D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.424D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.268D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9932 Expected 0.0192 Next 0.0153 All 0.9932 :INFO : Bounds 0.714D-01 0.200D+00 0.656D+01 0.714D-01 :DIRM : MEMORY 8/8 RESCALE 3.780 RED 0.993 PRED 0.019 NEXT 0.015 :INFO : DMIXM and Projections 0.714D-01 0.153D-01 :DIRP : |BROYD|= 0.454D-04 |PRATT|= 0.107D-03 ANGLE= 139.1 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.470D-03 ANGLE= 140.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552778 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488092 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.555 0.000 0.000 -145.555 partial forces :FOR003: 3.ATOM 16.405 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.555 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.405000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE136:136. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.50684 *10**21 V / m**2 V20 TOT/SRF= 0.43894 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25342 0.00000 0.00000 -0.25342 0.00000 0.00000 0.00000 -0.25342 0.00000 0.00000 -0.25342 0.00000 0.00000 0.00000 0.50684 0.00000 0.00000 0.50684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72119 *10**21 V / m**2 V20 TOT/SRF= -4.08867 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36060 0.00000 0.00000 2.36060 0.00000 0.00000 0.00000 2.36060 0.00000 0.00000 2.36060 0.00000 0.00000 0.00000 -4.72119 0.00000 0.00000 -4.72119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.047 0.000 0.000 -694.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.404 0.000 0.000 -16.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393565E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393565E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062950E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062950E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546379E-02 :DEN : DENSITY INTEGRALS = -5974.758365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46608 v5,v5c,v5x -1.36826 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504685 -3.5504685 -3.5424909 -3.5424909 -3.5409623 :EIG00006: -3.5391527 -2.9736934 -2.9733258 -2.1787129 -2.1786605 :EIG00011: -2.1781260 -2.1779714 -2.1771971 -2.1771971 -2.1770649 :EIG00016: -2.1770649 -2.1760780 -2.1760406 -0.4962984 -0.3970892 :EIG00021: -0.0042636 0.0928554 0.1389343 0.1389343 0.1747916 :EIG00026: 0.2345830 0.2345830 0.2747414 0.2942425 0.3494373 :EIG00031: 0.3573622 0.3573622 0.3963743 0.4764401 0.5779718 :EIG00036: 0.5779718 0.6146132 0.7296660 0.7630481 0.8250441 :EIG00041: 0.8250441 0.8257933 0.9270759 1.0974790 1.1368334 :EIG00046: 1.1368334 1.1624435 1.2066411 1.2195478 1.2195478 :EIG00051: 1.3338746 1.3739741 1.5010086 1.5082244 1.5082244 :EIG00056: 1.6336753 1.6336753 1.6419790 1.7083066 1.7083066 :EIG00061: 1.7564280 1.7744831 1.8146116 1.9697824 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178407 2.00000000 :BAN00025: 25 0.140736 0.207425 2.00000000 :BAN00026: 26 0.182009 0.245678 2.00000000 :BAN00027: 27 0.209242 0.251961 2.00000000 :BAN00028: 28 0.217494 0.298455 2.00000000 :BAN00029: 29 0.223678 0.316620 2.00000000 :BAN00030: 30 0.232020 0.349438 1.95513194 :BAN00031: 31 0.288348 0.367025 1.88918790 :BAN00032: 32 0.288433 0.371057 1.86205999 :BAN00033: 33 0.323863 0.460583 0.18055004 :BAN00034: 34 0.324614 0.484714 0.11305843 :BAN00035: 35 0.404292 0.577972 0.00000000 :BAN00036: 36 0.404316 0.578102 0.00000000 :BAN00037: 37 0.614613 0.792995 0.00000000 :BAN00038: 38 0.626729 0.816534 0.00000000 :BAN00039: 39 0.691320 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155927 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.495004 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763314 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131140 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528507799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443808067 Ry :2S 001: 2S -59.370527926 Ry :2PP001: 2P* -51.072497400 Ry :2P 001: 2P -50.155094878 Ry :3S 001: 3S -6.038045057 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.478 0.000 0.000 548.478 :1S 002: 1S -860.283025208 Ry :2S 002: 2S -108.414958618 Ry :2PP002: 2P* -96.771570346 Ry :2P 002: 2P -94.084278174 Ry :3S 002: 3S -13.171689907 Ry :3PP002: 3P* -9.260636356 Ry :3P 002: 3P -8.891580340 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963218 0.000000 14883.123858 14889.087075 :RTO002: 2 39.155650 0.000000 34991.582718 35030.738368 :RTO003: 3 13.991768 0.000000 0.000000 13.991768 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509289 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552778 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488092 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006231 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001486 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0006231 for atom 1 spin 1) 0.0002617 :BIG check (qbig,qrms,qtot) 0.208D-03 0.262D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.569D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.307D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0282 Expected 0.0153 Next 0.0132 All 1.0298 :INFO : Bounds 0.693D-01 0.200D+00 0.757D+01 0.693D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 1.028 PRED 0.015 NEXT 0.013 :INFO : DMIXM and Projections 0.693D-01 0.132D-01 :DIRP : |BROYD|= 0.182D-04 |PRATT|= 0.106D-03 ANGLE= 152.8 DEGREES :DIRB : |BROYD|= 0.431D-04 |PRATT|= 0.470D-03 ANGLE= 138.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488110 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192124 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.569 0.000 0.000 -145.569 partial forces :FOR003: 3.ATOM 16.404 0.000 0.000 -16.404 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 -145.569 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.404 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 -145.569000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.404000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE137:137. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.50695 *10**21 V / m**2 V20 TOT/SRF= 0.43903 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25347 0.00000 0.00000 -0.25347 0.00000 0.00000 0.00000 -0.25347 0.00000 0.00000 -0.25347 0.00000 0.00000 0.00000 0.50695 0.00000 0.00000 0.50695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.72116 *10**21 V / m**2 V20 TOT/SRF= -4.08864 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36058 0.00000 0.00000 2.36058 0.00000 0.00000 0.00000 2.36058 0.00000 0.00000 2.36058 0.00000 0.00000 0.00000 -4.72116 0.00000 0.00000 -4.72116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.036 0.000 0.000 -694.036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.405 0.000 0.000 -16.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062990E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546381E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546381E-02 :DEN : DENSITY INTEGRALS = -5974.758511 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54071 -0.46608 v5,v5c,v5x -1.36826 -0.60058 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504673 -3.5504673 -3.5424896 -3.5424896 -3.5409613 :EIG00006: -3.5391516 -2.9736934 -2.9733257 -2.1787117 -2.1786593 :EIG00011: -2.1781247 -2.1779701 -2.1771958 -2.1771958 -2.1770637 :EIG00016: -2.1770637 -2.1760768 -2.1760394 -0.4962981 -0.3970887 :EIG00021: -0.0042634 0.0928560 0.1389349 0.1389349 0.1747924 :EIG00026: 0.2345835 0.2345835 0.2747420 0.2942433 0.3494385 :EIG00031: 0.3573629 0.3573629 0.3963754 0.4764404 0.5779724 :EIG00036: 0.5779724 0.6146134 0.7296666 0.7630483 0.8250442 :EIG00041: 0.8250442 0.8257935 0.9270761 1.0974790 1.1368335 :EIG00046: 1.1368335 1.1624435 1.2066414 1.2195480 1.2195480 :EIG00051: 1.3338748 1.3739743 1.5010089 1.5082246 1.5082246 :EIG00056: 1.6336754 1.6336754 1.6419793 1.7083067 1.7083067 :EIG00061: 1.7564281 1.7744833 1.8146118 1.9697825 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125092 0.178407 2.00000000 :BAN00025: 25 0.140736 0.207426 2.00000000 :BAN00026: 26 0.182010 0.245679 2.00000000 :BAN00027: 27 0.209243 0.251962 2.00000000 :BAN00028: 28 0.217495 0.298456 2.00000000 :BAN00029: 29 0.223679 0.316621 2.00000000 :BAN00030: 30 0.232021 0.349439 1.95513401 :BAN00031: 31 0.288349 0.367025 1.88918925 :BAN00032: 32 0.288434 0.371057 1.86206260 :BAN00033: 33 0.323864 0.460584 0.18055368 :BAN00034: 34 0.324615 0.484715 0.11306046 :BAN00035: 35 0.404293 0.577972 0.00000000 :BAN00036: 36 0.404317 0.578103 0.00000000 :BAN00037: 37 0.614613 0.792996 0.00000000 :BAN00038: 38 0.626729 0.816534 0.00000000 :BAN00039: 39 0.691320 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1446 4.3349 0.0000 1.3568 1.2639 1.2156 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.494937 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849362 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763321 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131140 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528452183 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443806550 Ry :2S 001: 2S -59.370526116 Ry :2PP001: 2P* -51.072495617 Ry :2P 001: 2P -50.155093092 Ry :3S 001: 3S -6.038043798 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.471 0.000 0.000 548.471 :1S 002: 1S -860.283023534 Ry :2S 002: 2S -108.414957111 Ry :2PP002: 2P* -96.771568814 Ry :2P 002: 2P -94.084276645 Ry :3S 002: 3S -13.171688621 Ry :3PP002: 3P* -9.260635076 Ry :3P 002: 3P -8.891579066 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963221 0.000000 14883.123892 14889.087112 :RTO002: 2 39.155634 0.000000 34991.582736 35030.738369 :RTO003: 3 13.991767 0.000000 0.000000 13.991767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509352 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486491 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552777 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488110 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192124 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006304 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001497 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0006304 for atom 1 spin 1) 0.0002648 :BIG check (qbig,qrms,qtot) 0.210D-03 0.265D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88607 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.442D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.558D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.373D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0119 Expected 0.0132 Next 0.1884 All 1.0122 :INFO : Bounds 0.685D-01 0.200D+00 0.531D+00 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 4.036 RED 1.012 PRED 0.013 NEXT 0.188 :INFO : DMIXM and Projections 0.685D-01 0.188D+00 :DIRP : |BROYD|= 0.156D-02 |PRATT|= 0.113D-03 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.374D-02 |PRATT|= 0.472D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553039 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486671 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192092 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.565 0.000 0.000 -145.565 partial forces :FOR003: 3.ATOM 16.405 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.565 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.405000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE138:138. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.49046 *10**21 V / m**2 V20 TOT/SRF= 0.42475 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24523 0.00000 0.00000 -0.24523 0.00000 0.00000 0.00000 -0.24523 0.00000 0.00000 -0.24523 0.00000 0.00000 0.00000 0.49046 0.00000 0.00000 0.49046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.72293 *10**21 V / m**2 V20 TOT/SRF= -4.09018 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36146 0.00000 0.00000 2.36146 0.00000 0.00000 0.00000 2.36146 0.00000 0.00000 2.36146 0.00000 0.00000 0.00000 -4.72293 0.00000 0.00000 -4.72293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11074 *10**21 V / m**2 V20 TOT/SRF= -0.09591 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 -0.11074 0.00000 0.00000 -0.11074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.292 0.000 0.000 -694.292 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.385 0.000 0.000 -16.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383749E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383749E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546038E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546038E-02 :DEN : DENSITY INTEGRALS = -5974.748400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54068 -0.46606 v5,v5c,v5x -1.36827 -0.60053 -0.76773 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00278 0.67819 -0.67541 v5,v5c,v5x 0.00278 0.67819 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505682 -3.5505682 -3.5425915 -3.5425915 -3.5410126 :EIG00006: -3.5392032 -2.9736961 -2.9733284 -2.1787910 -2.1787386 :EIG00011: -2.1782049 -2.1780503 -2.1772733 -2.1772733 -2.1771411 :EIG00016: -2.1771411 -2.1761526 -2.1761152 -0.4963139 -0.3971144 :EIG00021: -0.0042760 0.0928185 0.1389045 0.1389045 0.1747319 :EIG00026: 0.2345571 0.2345571 0.2747073 0.2942067 0.3493479 :EIG00031: 0.3573248 0.3573248 0.3962881 0.4764142 0.5779298 :EIG00036: 0.5779298 0.6146026 0.7296248 0.7630359 0.8250374 :EIG00041: 0.8250374 0.8257876 0.9270612 1.0974651 1.1368324 :EIG00046: 1.1368324 1.1624439 1.2066184 1.2195313 1.2195313 :EIG00051: 1.3338569 1.3739703 1.5009862 1.5082068 1.5082068 :EIG00056: 1.6336693 1.6336693 1.6419784 1.7083044 1.7083044 :EIG00061: 1.7564234 1.7744807 1.8145903 1.9697671 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125064 0.178384 2.00000000 :BAN00025: 25 0.140712 0.207388 2.00000000 :BAN00026: 26 0.181978 0.245649 2.00000000 :BAN00027: 27 0.209190 0.251906 2.00000000 :BAN00028: 28 0.217456 0.298413 2.00000000 :BAN00029: 29 0.223655 0.316588 2.00000000 :BAN00030: 30 0.232008 0.349349 1.95504058 :BAN00031: 31 0.288297 0.366990 1.88945162 :BAN00032: 32 0.288376 0.371024 1.86207933 :BAN00033: 33 0.323808 0.460541 0.18042795 :BAN00034: 34 0.324559 0.484677 0.11300051 :BAN00035: 35 0.404237 0.577930 0.00000000 :BAN00036: 36 0.404261 0.578061 0.00000000 :BAN00037: 37 0.614603 0.792982 0.00000000 :BAN00038: 38 0.626711 0.816509 0.00000000 :BAN00039: 39 0.691293 0.863250 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1446 4.3349 0.0000 1.3567 1.2641 1.2158 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4137 0.1356 6.1569 0.2690 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.509371 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849350 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763118 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532018650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5556697652 = 26.167347758 sum_i Sigma_oo(i)*n(i)/2= 81.8302338251 *n/2= 81.8249165938 :EORB -0.627567763634 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443943566 Ry :2S 001: 2S -59.370684012 Ry :2PP001: 2P* -51.072652185 Ry :2P 001: 2P -50.155249749 Ry :3S 001: 3S -6.038135686 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.684 0.000 0.000 548.684 :1S 002: 1S -860.283126398 Ry :2S 002: 2S -108.415048473 Ry :2PP002: 2P* -96.771661784 Ry :2P 002: 2P -94.084369408 Ry :3S 002: 3S -13.171769431 Ry :3PP002: 3P* -9.260715635 Ry :3P 002: 3P -8.891659370 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962823 0.000000 14883.122743 14889.085567 :RTO002: 2 39.156699 0.000000 34991.581019 35030.737718 :RTO003: 3 13.991747 0.000000 0.000000 13.991747 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486372 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191650 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553039 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486671 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192092 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000934 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000363 :DIS : CHARGE DISTANCE ( 0.0000934 for atom 1 spin 1) 0.0000585 :BIG check (qbig,qrms,qtot) 0.311D-04 0.450D-04 0.585D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88574 DISTAN 0.505D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.778D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.260D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 0.2776 Expected 0.1884 Next 0.9051 All 0.1893 :INFO : Bounds 0.137D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 3.832 RED 0.278 PRED 0.188 NEXT 0.905 :INFO : DMIXM and Projections 0.110D+00 0.905D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.609D-04 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.260D-03 |PRATT|= 0.144D-03 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536240 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486732 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192048 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269163 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.608 0.000 0.000 -145.608 partial forces :FOR003: 3.ATOM 16.385 0.000 0.000 -16.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.608 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.608000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.385000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE139:139. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.49101 *10**21 V / m**2 V20 TOT/SRF= 0.42523 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24551 0.00000 0.00000 -0.24551 0.00000 0.00000 0.00000 -0.24551 0.00000 0.00000 -0.24551 0.00000 0.00000 0.00000 0.49101 0.00000 0.00000 0.49101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.72392 *10**21 V / m**2 V20 TOT/SRF= -4.09104 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36196 0.00000 0.00000 2.36196 0.00000 0.00000 0.00000 2.36196 0.00000 0.00000 2.36196 0.00000 0.00000 0.00000 -4.72392 0.00000 0.00000 -4.72392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11073 *10**21 V / m**2 V20 TOT/SRF= -0.09590 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 -0.11073 0.00000 0.00000 -0.11073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.196 0.000 0.000 -694.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.394 0.000 0.000 -16.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384599E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384599E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060290E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060290E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545972E-02 :DEN : DENSITY INTEGRALS = -5974.749651 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54068 -0.46606 v5,v5c,v5x -1.36826 -0.60054 -0.76773 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00278 0.67819 -0.67542 v5,v5c,v5x 0.00278 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505550 -3.5505550 -3.5425782 -3.5425782 -3.5409982 :EIG00006: -3.5391888 -2.9737003 -2.9733326 -2.1787845 -2.1787321 :EIG00011: -2.1781982 -2.1780437 -2.1772669 -2.1772669 -2.1771347 :EIG00016: -2.1771347 -2.1761464 -2.1761090 -0.4963120 -0.3971123 :EIG00021: -0.0042744 0.0928241 0.1389116 0.1389116 0.1747411 :EIG00026: 0.2345622 0.2345622 0.2747158 0.2942170 0.3493594 :EIG00031: 0.3573327 0.3573327 0.3962997 0.4764160 0.5779354 :EIG00036: 0.5779354 0.6146036 0.7296303 0.7630390 0.8250376 :EIG00041: 0.8250376 0.8257896 0.9270626 1.0974646 1.1368327 :EIG00046: 1.1368327 1.1624439 1.2066195 1.2195324 1.2195324 :EIG00051: 1.3338581 1.3739711 1.5009881 1.5082078 1.5082078 :EIG00056: 1.6336695 1.6336695 1.6419813 1.7083060 1.7083060 :EIG00061: 1.7564245 1.7744830 1.8145924 1.9697670 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125068 0.178387 2.00000000 :BAN00025: 25 0.140716 0.207394 2.00000000 :BAN00026: 26 0.181983 0.245655 2.00000000 :BAN00027: 27 0.209199 0.251916 2.00000000 :BAN00028: 28 0.217465 0.298424 2.00000000 :BAN00029: 29 0.223663 0.316596 2.00000000 :BAN00030: 30 0.232011 0.349360 1.95504913 :BAN00031: 31 0.288308 0.366998 1.88943241 :BAN00032: 32 0.288386 0.371031 1.86207370 :BAN00033: 33 0.323820 0.460547 0.18043508 :BAN00034: 34 0.324571 0.484681 0.11300968 :BAN00035: 35 0.404247 0.577935 0.00000000 :BAN00036: 36 0.404271 0.578066 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626712 0.816512 0.00000000 :BAN00039: 39 0.691296 0.863252 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157209 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2286 0.0302 2.1446 4.3348 0.0000 1.3566 1.2662 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.584931 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759570 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619018 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131123 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531521184 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443920937 Ry :2S 001: 2S -59.370662072 Ry :2PP001: 2P* -51.072630047 Ry :2P 001: 2P -50.155227631 Ry :3S 001: 3S -6.038121416 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.626 0.000 0.000 548.626 :1S 002: 1S -860.283114797 Ry :2S 002: 2S -108.415038420 Ry :2PP002: 2P* -96.771651464 Ry :2P 002: 2P -94.084359123 Ry :3S 002: 3S -13.171762662 Ry :3PP002: 3P* -9.260708914 Ry :3P 002: 3P -8.891652720 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962370 0.000000 14883.123021 14889.085392 :RTO002: 2 39.156996 0.000000 34991.581275 35030.738271 :RTO003: 3 13.991746 0.000000 0.000000 13.991746 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493442 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1564008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536240 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486732 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192048 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003020 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001694 :DIS : CHARGE DISTANCE ( 0.0010140 for atom 1 spin 1) 0.0004951 :BIG check (qbig,qrms,qtot) 0.338D-03 0.437D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88577 DISTAN 0.972D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.789D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.572D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.243D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 7.2970 Expected 0.9051 Next 0.0998 All 9.1664 :INFO : Bounds 0.552D-01 0.200D+00 0.100D+01 0.552D-01 :DIRM : MEMORY 8/8 RESCALE 3.958 RED 7.297 PRED 0.905 NEXT 0.100 :INFO : DMIXM and Projections 0.552D-01 0.998D-01 :DIRP : |BROYD|= 0.350D-04 |PRATT|= 0.606D-04 ANGLE= 78.0 DEGREES :DIRB : |BROYD|= 0.945D-04 |PRATT|= 0.663D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553060 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486768 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192072 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.570 0.000 0.000 -145.570 partial forces :FOR003: 3.ATOM 16.394 0.000 0.000 -16.394 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 -145.570 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.394 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 -145.570000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.394000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE140:140. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.49160 *10**21 V / m**2 V20 TOT/SRF= 0.42574 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24580 0.00000 0.00000 -0.24580 0.00000 0.00000 0.00000 -0.24580 0.00000 0.00000 -0.24580 0.00000 0.00000 0.00000 0.49160 0.00000 0.00000 0.49160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.72341 *10**21 V / m**2 V20 TOT/SRF= -4.09059 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36170 0.00000 0.00000 2.36170 0.00000 0.00000 0.00000 2.36170 0.00000 0.00000 2.36170 0.00000 0.00000 0.00000 -4.72341 0.00000 0.00000 -4.72341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11073 *10**21 V / m**2 V20 TOT/SRF= -0.09590 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 -0.11073 0.00000 0.00000 -0.11073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.227 0.000 0.000 -694.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.391 0.000 0.000 -16.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060351E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060351E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546022E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546022E-02 :DEN : DENSITY INTEGRALS = -5974.749507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54068 -0.46606 v5,v5c,v5x -1.36826 -0.60054 -0.76773 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00278 0.67819 -0.67541 v5,v5c,v5x 0.00278 0.67819 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505561 -3.5505561 -3.5425794 -3.5425794 -3.5410026 :EIG00006: -3.5391931 -2.9736981 -2.9733304 -2.1787844 -2.1787320 :EIG00011: -2.1781982 -2.1780436 -2.1772668 -2.1772668 -2.1771346 :EIG00016: -2.1771346 -2.1761463 -2.1761089 -0.4963123 -0.3971122 :EIG00021: -0.0042746 0.0928234 0.1389097 0.1389097 0.1747399 :EIG00026: 0.2345610 0.2345610 0.2747135 0.2942139 0.3493586 :EIG00031: 0.3573308 0.3573308 0.3962987 0.4764164 0.5779347 :EIG00036: 0.5779347 0.6146036 0.7296298 0.7630381 0.8250379 :EIG00041: 0.8250379 0.8257889 0.9270627 1.0974655 1.1368326 :EIG00046: 1.1368326 1.1624439 1.2066200 1.2195326 1.2195326 :EIG00051: 1.3338583 1.3739709 1.5009883 1.5082082 1.5082082 :EIG00056: 1.6336697 1.6336697 1.6419800 1.7083054 1.7083054 :EIG00061: 1.7564242 1.7744820 1.8145925 1.9697678 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125068 0.178387 2.00000000 :BAN00025: 25 0.140715 0.207393 2.00000000 :BAN00026: 26 0.181982 0.245653 2.00000000 :BAN00027: 27 0.209197 0.251914 2.00000000 :BAN00028: 28 0.217463 0.298421 2.00000000 :BAN00029: 29 0.223660 0.316594 2.00000000 :BAN00030: 30 0.232010 0.349359 1.95504817 :BAN00031: 31 0.288305 0.366996 1.88942160 :BAN00032: 32 0.288384 0.371029 1.86207071 :BAN00033: 33 0.323817 0.460546 0.18043444 :BAN00034: 34 0.324568 0.484681 0.11300643 :BAN00035: 35 0.404245 0.577935 0.00000000 :BAN00036: 36 0.404269 0.578065 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626712 0.816512 0.00000000 :BAN00039: 39 0.691296 0.863252 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157225 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2286 0.0302 2.1446 4.3348 0.0000 1.3566 1.2662 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.583916 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759529 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131122 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531570664 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443925125 Ry :2S 001: 2S -59.370664804 Ry :2PP001: 2P* -51.072632952 Ry :2P 001: 2P -50.155230521 Ry :3S 001: 3S -6.038123611 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.642 0.000 0.000 548.642 :1S 002: 1S -860.283116369 Ry :2S 002: 2S -108.415039710 Ry :2PP002: 2P* -96.771652822 Ry :2P 002: 2P -94.084360472 Ry :3S 002: 3S -13.171762627 Ry :3PP002: 3P* -9.260708863 Ry :3P 002: 3P -8.891652641 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962386 0.000000 14883.122920 14889.085306 :RTO002: 2 39.156976 0.000000 34991.581239 35030.738215 :RTO003: 3 13.991735 0.000000 0.000000 13.991735 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1564175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483527 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553060 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486768 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192072 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010237 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003123 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001741 :DIS : CHARGE DISTANCE ( 0.0010237 for atom 1 spin 1) 0.0005034 :BIG check (qbig,qrms,qtot) 0.341D-03 0.443D-03 0.503D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88577 DISTAN 0.973D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.794D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.573D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.228D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 1.0037 Expected 0.0998 Next 0.0599 All 1.0061 :INFO : Bounds 0.549D-01 0.200D+00 0.167D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.097 RED 1.004 PRED 0.100 NEXT 0.060 :INFO : DMIXM and Projections 0.549D-01 0.599D-01 :DIRP : |BROYD|= 0.150D-03 |PRATT|= 0.624D-04 ANGLE= 89.5 DEGREES :DIRB : |BROYD|= 0.360D-03 |PRATT|= 0.663D-03 ANGLE= 98.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536320 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553229 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486659 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280950 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.585 0.000 0.000 -145.585 partial forces :FOR003: 3.ATOM 16.391 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.585 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.585000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.391000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE141:141. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.48981 *10**21 V / m**2 V20 TOT/SRF= 0.42419 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24491 0.00000 0.00000 -0.24491 0.00000 0.00000 0.00000 -0.24491 0.00000 0.00000 -0.24491 0.00000 0.00000 0.00000 0.48981 0.00000 0.00000 0.48981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.72603 *10**21 V / m**2 V20 TOT/SRF= -4.09286 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36302 0.00000 0.00000 2.36302 0.00000 0.00000 0.00000 2.36302 0.00000 0.00000 2.36302 0.00000 0.00000 0.00000 -4.72603 0.00000 0.00000 -4.72603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11072 *10**21 V / m**2 V20 TOT/SRF= -0.09589 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 -0.11072 0.00000 0.00000 -0.11072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.101 0.000 0.000 -694.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.405 0.000 0.000 -16.405 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060163E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060163E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545767E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545767E-02 :DEN : DENSITY INTEGRALS = -5974.750465 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54068 -0.46607 v5,v5c,v5x -1.36826 -0.60054 -0.76773 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505493 -3.5505493 -3.5425725 -3.5425725 -3.5409834 :EIG00006: -3.5391739 -2.9737077 -2.9733400 -2.1787811 -2.1787287 :EIG00011: -2.1781948 -2.1780402 -2.1772636 -2.1772636 -2.1771314 :EIG00016: -2.1771314 -2.1761432 -2.1761058 -0.4963107 -0.3971116 :EIG00021: -0.0042736 0.0928270 0.1389183 0.1389183 0.1747458 :EIG00026: 0.2345665 0.2345665 0.2747240 0.2942276 0.3493637 :EIG00031: 0.3573394 0.3573394 0.3963045 0.4764160 0.5779388 :EIG00036: 0.5779388 0.6146040 0.7296329 0.7630423 0.8250369 :EIG00041: 0.8250369 0.8257924 0.9270629 1.0974623 1.1368329 :EIG00046: 1.1368329 1.1624438 1.2066190 1.2195323 1.2195323 :EIG00051: 1.3338578 1.3739722 1.5009882 1.5082075 1.5082075 :EIG00056: 1.6336690 1.6336690 1.6419854 1.7083075 1.7083075 :EIG00061: 1.7564261 1.7744863 1.8145924 1.9697653 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125071 0.178389 2.00000000 :BAN00025: 25 0.140720 0.207399 2.00000000 :BAN00026: 26 0.181987 0.245660 2.00000000 :BAN00027: 27 0.209204 0.251922 2.00000000 :BAN00028: 28 0.217472 0.298435 2.00000000 :BAN00029: 29 0.223670 0.316603 2.00000000 :BAN00030: 30 0.232013 0.349364 1.95504792 :BAN00031: 31 0.288316 0.367004 1.88944303 :BAN00032: 32 0.288394 0.371037 1.86206872 :BAN00033: 33 0.323830 0.460551 0.18042591 :BAN00034: 34 0.324581 0.484683 0.11301442 :BAN00035: 35 0.404253 0.577939 0.00000000 :BAN00036: 36 0.404278 0.578069 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626712 0.816514 0.00000000 :BAN00039: 39 0.691299 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43055 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157153 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2285 0.0302 2.1446 4.3348 0.0000 1.3565 1.2663 1.2158 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.587877 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849091 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759714 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619028 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131124 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531254052 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904028 Ry :2S 001: 2S -59.370649789 Ry :2PP001: 2P* -51.072617189 Ry :2P 001: 2P -50.155214824 Ry :3S 001: 3S -6.038112698 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.575 0.000 0.000 548.575 :1S 002: 1S -860.283103961 Ry :2S 002: 2S -108.415029154 Ry :2PP002: 2P* -96.771641875 Ry :2P 002: 2P -94.084349576 Ry :3S 002: 3S -13.171758908 Ry :3PP002: 3P* -9.260705236 Ry :3P 002: 3P -8.891649161 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962335 0.000000 14883.123544 14889.085879 :RTO002: 2 39.157019 0.000000 34991.581521 35030.738540 :RTO003: 3 13.991785 0.000000 0.000000 13.991785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493968 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563456 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190283 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536320 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553229 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486659 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001525 :DIS : CHARGE DISTANCE ( 0.0009743 for atom 1 spin 1) 0.0004669 :BIG check (qbig,qrms,qtot) 0.325D-03 0.418D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88577 DISTAN 0.956D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.766D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.217D+01 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.9741 Expected 0.0599 Next 0.0456 All 0.9655 :INFO : Bounds 0.569D-01 0.200D+00 0.219D+01 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 4.249 RED 0.974 PRED 0.060 NEXT 0.046 :INFO : DMIXM and Projections 0.569D-01 0.456D-01 :DIRP : |BROYD|= 0.124D-03 |PRATT|= 0.659D-04 ANGLE= 84.9 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.663D-03 ANGLE= 93.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536421 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553269 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486647 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.526 0.000 0.000 -145.526 partial forces :FOR003: 3.ATOM 16.405 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.526 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.405 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.526000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.405000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE142:142. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.49046 *10**21 V / m**2 V20 TOT/SRF= 0.42475 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24523 0.00000 0.00000 -0.24523 0.00000 0.00000 0.00000 -0.24523 0.00000 0.00000 -0.24523 0.00000 0.00000 0.00000 0.49046 0.00000 0.00000 0.49046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.72826 *10**21 V / m**2 V20 TOT/SRF= -4.09479 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36413 0.00000 0.00000 2.36413 0.00000 0.00000 0.00000 2.36413 0.00000 0.00000 2.36413 0.00000 0.00000 0.00000 -4.72826 0.00000 0.00000 -4.72826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11070 *10**21 V / m**2 V20 TOT/SRF= -0.09587 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11070 0.00000 0.00000 -0.11070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.134 0.000 0.000 -694.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.408 0.000 0.000 -16.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385168E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385168E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060092E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545517E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545517E-02 :DEN : DENSITY INTEGRALS = -5974.750720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54069 -0.46608 v5,v5c,v5x -1.36827 -0.60054 -0.76773 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505532 -3.5505532 -3.5425764 -3.5425764 -3.5409846 :EIG00006: -3.5391751 -2.9737104 -2.9733427 -2.1787759 -2.1787235 :EIG00011: -2.1781895 -2.1780349 -2.1772584 -2.1772584 -2.1771262 :EIG00016: -2.1771262 -2.1761381 -2.1761007 -0.4963104 -0.3971108 :EIG00021: -0.0042737 0.0928250 0.1389173 0.1389173 0.1747427 :EIG00026: 0.2345662 0.2345662 0.2747232 0.2942266 0.3493599 :EIG00031: 0.3573381 0.3573381 0.3963007 0.4764165 0.5779388 :EIG00036: 0.5779388 0.6146042 0.7296317 0.7630425 0.8250365 :EIG00041: 0.8250365 0.8257935 0.9270627 1.0974631 1.1368329 :EIG00046: 1.1368329 1.1624432 1.2066198 1.2195324 1.2195324 :EIG00051: 1.3338579 1.3739726 1.5009883 1.5082079 1.5082079 :EIG00056: 1.6336692 1.6336692 1.6419854 1.7083065 1.7083065 :EIG00061: 1.7564270 1.7744872 1.8145911 1.9697659 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125070 0.178390 2.00000000 :BAN00025: 25 0.140720 0.207399 2.00000000 :BAN00026: 26 0.181986 0.245660 2.00000000 :BAN00027: 27 0.209201 0.251919 2.00000000 :BAN00028: 28 0.217471 0.298433 2.00000000 :BAN00029: 29 0.223669 0.316603 2.00000000 :BAN00030: 30 0.232012 0.349361 1.95504279 :BAN00031: 31 0.288314 0.367003 1.88945738 :BAN00032: 32 0.288391 0.371036 1.86207166 :BAN00033: 33 0.323828 0.460551 0.18041701 :BAN00034: 34 0.324579 0.484682 0.11301115 :BAN00035: 35 0.404252 0.577939 0.00000000 :BAN00036: 36 0.404276 0.578069 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626712 0.816514 0.00000000 :BAN00039: 39 0.691299 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2285 0.0302 2.1446 4.3348 0.0000 1.3565 1.2663 1.2158 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.588674 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759749 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619026 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131123 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531224916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904459 Ry :2S 001: 2S -59.370652945 Ry :2PP001: 2P* -51.072620050 Ry :2P 001: 2P -50.155217712 Ry :3S 001: 3S -6.038115848 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.593 0.000 0.000 548.593 :1S 002: 1S -860.283093317 Ry :2S 002: 2S -108.415019779 Ry :2PP002: 2P* -96.771632264 Ry :2P 002: 2P -94.084339996 Ry :3S 002: 3S -13.171753320 Ry :3PP002: 3P* -9.260699718 Ry :3P 002: 3P -8.891643734 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962341 0.000000 14883.124241 14889.086582 :RTO002: 2 39.156986 0.000000 34991.581871 35030.738857 :RTO003: 3 13.991798 0.000000 0.000000 13.991798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493813 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536421 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553269 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486647 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009977 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002774 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001494 :DIS : CHARGE DISTANCE ( 0.0009977 for atom 1 spin 1) 0.0004748 :BIG check (qbig,qrms,qtot) 0.333D-03 0.427D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.963D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.780D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.207D+01 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 1.0123 Expected 0.0456 Next 0.0320 All 1.0175 :INFO : Bounds 0.559D-01 0.200D+00 0.312D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.422 RED 1.012 PRED 0.046 NEXT 0.032 :INFO : DMIXM and Projections 0.559D-01 0.320D-01 :DIRP : |BROYD|= 0.174D-03 |PRATT|= 0.679D-04 ANGLE= 90.9 DEGREES :DIRB : |BROYD|= 0.297D-03 |PRATT|= 0.663D-03 ANGLE= 95.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280939 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.541 0.000 0.000 -145.541 partial forces :FOR003: 3.ATOM 16.408 0.000 0.000 -16.408 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.541 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.408 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.408000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE143:143. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.49146 *10**21 V / m**2 V20 TOT/SRF= 0.42562 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24573 0.00000 0.00000 -0.24573 0.00000 0.00000 0.00000 -0.24573 0.00000 0.00000 -0.24573 0.00000 0.00000 0.00000 0.49146 0.00000 0.00000 0.49146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73127 *10**21 V / m**2 V20 TOT/SRF= -4.09740 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36563 0.00000 0.00000 2.36563 0.00000 0.00000 0.00000 2.36563 0.00000 0.00000 2.36563 0.00000 0.00000 0.00000 -4.73127 0.00000 0.00000 -4.73127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.186 0.000 0.000 -694.186 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.412 0.000 0.000 -16.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545173E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545173E-02 :DEN : DENSITY INTEGRALS = -5974.750901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54069 -0.46609 v5,v5c,v5x -1.36828 -0.60055 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67543 v5,v5c,v5x 0.00277 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505598 -3.5505598 -3.5425830 -3.5425830 -3.5409880 :EIG00006: -3.5391785 -2.9737132 -2.9733455 -2.1787699 -2.1787175 :EIG00011: -2.1781834 -2.1780288 -2.1772524 -2.1772524 -2.1771202 :EIG00016: -2.1771202 -2.1761322 -2.1760949 -0.4963101 -0.3971099 :EIG00021: -0.0042739 0.0928215 0.1389151 0.1389151 0.1747373 :EIG00026: 0.2345651 0.2345651 0.2747211 0.2942238 0.3493534 :EIG00031: 0.3573354 0.3573354 0.3962943 0.4764171 0.5779382 :EIG00036: 0.5779382 0.6146044 0.7296295 0.7630425 0.8250360 :EIG00041: 0.8250360 0.8257948 0.9270623 1.0974645 1.1368330 :EIG00046: 1.1368330 1.1624424 1.2066209 1.2195325 1.2195325 :EIG00051: 1.3338579 1.3739730 1.5009884 1.5082084 1.5082084 :EIG00056: 1.6336694 1.6336694 1.6419851 1.7083048 1.7083048 :EIG00061: 1.7564281 1.7744882 1.8145892 1.9697670 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125067 0.178390 2.00000000 :BAN00025: 25 0.140719 0.207397 2.00000000 :BAN00026: 26 0.181985 0.245658 2.00000000 :BAN00027: 27 0.209196 0.251914 2.00000000 :BAN00028: 28 0.217468 0.298430 2.00000000 :BAN00029: 29 0.223666 0.316601 2.00000000 :BAN00030: 30 0.232011 0.349354 1.95503510 :BAN00031: 31 0.288310 0.367001 1.88947828 :BAN00032: 32 0.288387 0.371034 1.86207650 :BAN00033: 33 0.323824 0.460549 0.18040444 :BAN00034: 34 0.324575 0.484681 0.11300568 :BAN00035: 35 0.404248 0.577938 0.00000000 :BAN00036: 36 0.404272 0.578069 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816513 0.00000000 :BAN00039: 39 0.691298 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2286 0.0302 2.1446 4.3348 0.0000 1.3565 1.2663 1.2158 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.589597 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849067 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759783 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619020 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131120 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531240676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443907194 Ry :2S 001: 2S -59.370659227 Ry :2PP001: 2P* -51.072625957 Ry :2P 001: 2P -50.155223652 Ry :3S 001: 3S -6.038121690 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.622 0.000 0.000 548.622 :1S 002: 1S -860.283081496 Ry :2S 002: 2S -108.415009307 Ry :2PP002: 2P* -96.771621548 Ry :2P 002: 2P -94.084329311 Ry :3S 002: 3S -13.171746815 Ry :3PP002: 3P* -9.260693298 Ry :3P 002: 3P -8.891637413 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962354 0.000000 14883.125190 14889.087543 :RTO002: 2 39.156944 0.000000 34991.582378 35030.739322 :RTO003: 3 13.991811 0.000000 0.000000 13.991811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1564001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483540 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190201 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001471 :DIS : CHARGE DISTANCE ( 0.0010377 for atom 1 spin 1) 0.0004902 :BIG check (qbig,qrms,qtot) 0.346D-03 0.444D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.992D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.803D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.262D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.200D+01 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 1.0302 Expected 0.0320 Next 0.0241 All 1.0303 :INFO : Bounds 0.542D-01 0.200D+00 0.416D+01 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 4.619 RED 1.030 PRED 0.032 NEXT 0.024 :INFO : DMIXM and Projections 0.542D-01 0.241D-01 :DIRP : |BROYD|= 0.470D-04 |PRATT|= 0.709D-04 ANGLE= 98.9 DEGREES :DIRB : |BROYD|= 0.849D-04 |PRATT|= 0.664D-03 ANGLE= 101.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536639 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486623 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191752 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.564 0.000 0.000 -145.564 partial forces :FOR003: 3.ATOM 16.412 0.000 0.000 -16.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.564 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.564000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.412000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE144:144. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.49160 *10**21 V / m**2 V20 TOT/SRF= 0.42574 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24580 0.00000 0.00000 -0.24580 0.00000 0.00000 0.00000 -0.24580 0.00000 0.00000 -0.24580 0.00000 0.00000 0.00000 0.49160 0.00000 0.00000 0.49160 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73194 *10**21 V / m**2 V20 TOT/SRF= -4.09798 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36597 0.00000 0.00000 2.36597 0.00000 0.00000 0.00000 2.36597 0.00000 0.00000 2.36597 0.00000 0.00000 0.00000 -4.73194 0.00000 0.00000 -4.73194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.170 0.000 0.000 -694.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.416 0.000 0.000 -16.416 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059913E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059913E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545078E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545078E-02 :DEN : DENSITY INTEGRALS = -5974.750657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36828 -0.60056 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67543 v5,v5c,v5x 0.00277 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505618 -3.5505618 -3.5425851 -3.5425851 -3.5409885 :EIG00006: -3.5391790 -2.9737123 -2.9733447 -2.1787721 -2.1787197 :EIG00011: -2.1781856 -2.1780310 -2.1772547 -2.1772547 -2.1771225 :EIG00016: -2.1771225 -2.1761345 -2.1760971 -0.4963104 -0.3971101 :EIG00021: -0.0042742 0.0928204 0.1389145 0.1389145 0.1747357 :EIG00026: 0.2345647 0.2345647 0.2747206 0.2942232 0.3493514 :EIG00031: 0.3573347 0.3573347 0.3962923 0.4764168 0.5779378 :EIG00036: 0.5779378 0.6146043 0.7296289 0.7630424 0.8250357 :EIG00041: 0.8250357 0.8257951 0.9270622 1.0974648 1.1368331 :EIG00046: 1.1368331 1.1624421 1.2066207 1.2195323 1.2195323 :EIG00051: 1.3338578 1.3739729 1.5009883 1.5082082 1.5082082 :EIG00056: 1.6336695 1.6336695 1.6419853 1.7083044 1.7083044 :EIG00061: 1.7564283 1.7744887 1.8145885 1.9697672 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125067 0.178389 2.00000000 :BAN00025: 25 0.140719 0.207396 2.00000000 :BAN00026: 26 0.181984 0.245658 2.00000000 :BAN00027: 27 0.209195 0.251913 2.00000000 :BAN00028: 28 0.217467 0.298429 2.00000000 :BAN00029: 29 0.223665 0.316600 2.00000000 :BAN00030: 30 0.232011 0.349352 1.95503271 :BAN00031: 31 0.288309 0.367000 1.88948539 :BAN00032: 32 0.288386 0.371033 1.86207760 :BAN00033: 33 0.323823 0.460548 0.18040009 :BAN00034: 34 0.324574 0.484681 0.11300421 :BAN00035: 35 0.404247 0.577938 0.00000000 :BAN00036: 36 0.404271 0.578068 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816513 0.00000000 :BAN00039: 39 0.691298 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2286 0.0302 2.1446 4.3348 0.0000 1.3565 1.2663 1.2158 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.590040 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849066 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759809 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619018 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131119 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531319986 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443907324 Ry :2S 001: 2S -59.370660356 Ry :2PP001: 2P* -51.072626963 Ry :2P 001: 2P -50.155224669 Ry :3S 001: 3S -6.038123292 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.612 0.000 0.000 548.612 :1S 002: 1S -860.283087345 Ry :2S 002: 2S -108.415014330 Ry :2PP002: 2P* -96.771626743 Ry :2P 002: 2P -94.084334482 Ry :3S 002: 3S -13.171749205 Ry :3PP002: 3P* -9.260695667 Ry :3P 002: 3P -8.891639734 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962355 0.000000 14883.125386 14889.087741 :RTO002: 2 39.156957 0.000000 34991.582610 35030.739567 :RTO003: 3 13.991805 0.000000 0.000000 13.991805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1564078 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483524 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190183 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536639 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486623 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191752 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002872 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001473 :DIS : CHARGE DISTANCE ( 0.0010480 for atom 1 spin 1) 0.0004941 :BIG check (qbig,qrms,qtot) 0.349D-03 0.448D-03 0.494D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.100D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.810D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.275D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 1.0088 Expected 0.0241 Next 0.0158 All 1.0079 :INFO : Bounds 0.538D-01 0.200D+00 0.633D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.843 RED 1.009 PRED 0.024 NEXT 0.016 :INFO : DMIXM and Projections 0.538D-01 0.158D-01 :DIRP : |BROYD|= 0.789D-04 |PRATT|= 0.745D-04 ANGLE= 102.8 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.664D-03 ANGLE= 104.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536766 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486602 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280948 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.558 0.000 0.000 -145.558 partial forces :FOR003: 3.ATOM 16.416 0.000 0.000 -16.416 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 -145.558 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.416 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 -145.558000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.416000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE145:145. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.49167 *10**21 V / m**2 V20 TOT/SRF= 0.42580 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24583 0.00000 0.00000 -0.24583 0.00000 0.00000 0.00000 -0.24583 0.00000 0.00000 -0.24583 0.00000 0.00000 0.00000 0.49167 0.00000 0.00000 0.49167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73294 *10**21 V / m**2 V20 TOT/SRF= -4.09885 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36647 0.00000 0.00000 2.36647 0.00000 0.00000 0.00000 2.36647 0.00000 0.00000 2.36647 0.00000 0.00000 0.00000 -4.73294 0.00000 0.00000 -4.73294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.131 0.000 0.000 -694.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.423 0.000 0.000 -16.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386093E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386093E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059762E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544927E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544927E-02 :DEN : DENSITY INTEGRALS = -5974.750112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36828 -0.60056 -0.76772 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505657 -3.5505657 -3.5425889 -3.5425889 -3.5409893 :EIG00006: -3.5391798 -2.9737102 -2.9733425 -2.1787775 -2.1787252 :EIG00011: -2.1781909 -2.1780363 -2.1772601 -2.1772601 -2.1771279 :EIG00016: -2.1771279 -2.1761400 -2.1761026 -0.4963109 -0.3971107 :EIG00021: -0.0042748 0.0928184 0.1389134 0.1389134 0.1747326 :EIG00026: 0.2345639 0.2345639 0.2747197 0.2942223 0.3493476 :EIG00031: 0.3573334 0.3573334 0.3962885 0.4764161 0.5779369 :EIG00036: 0.5779369 0.6146040 0.7296277 0.7630423 0.8250351 :EIG00041: 0.8250351 0.8257957 0.9270620 1.0974653 1.1368333 :EIG00046: 1.1368333 1.1624414 1.2066201 1.2195319 1.2195319 :EIG00051: 1.3338573 1.3739728 1.5009879 1.5082077 1.5082077 :EIG00056: 1.6336697 1.6336697 1.6419857 1.7083039 1.7083039 :EIG00061: 1.7564286 1.7744897 1.8145874 1.9697676 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125065 0.178389 2.00000000 :BAN00025: 25 0.140718 0.207395 2.00000000 :BAN00026: 26 0.181983 0.245657 2.00000000 :BAN00027: 27 0.209192 0.251910 2.00000000 :BAN00028: 28 0.217465 0.298428 2.00000000 :BAN00029: 29 0.223664 0.316599 2.00000000 :BAN00030: 30 0.232010 0.349348 1.95502639 :BAN00031: 31 0.288307 0.366999 1.88949314 :BAN00032: 32 0.288383 0.371032 1.86207485 :BAN00033: 33 0.323822 0.460547 0.18038779 :BAN00034: 34 0.324572 0.484680 0.11299955 :BAN00035: 35 0.404245 0.577937 0.00000000 :BAN00036: 36 0.404269 0.578068 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816512 0.00000000 :BAN00039: 39 0.691298 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157229 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2286 0.0302 2.1446 4.3348 0.0000 1.3565 1.2663 1.2158 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.590949 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849064 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759856 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131117 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531490826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443907496 Ry :2S 001: 2S -59.370662290 Ry :2PP001: 2P* -51.072628674 Ry :2P 001: 2P -50.155226399 Ry :3S 001: 3S -6.038126247 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.588 0.000 0.000 548.588 :1S 002: 1S -860.283100875 Ry :2S 002: 2S -108.415026001 Ry :2PP002: 2P* -96.771638794 Ry :2P 002: 2P -94.084346482 Ry :3S 002: 3S -13.171755009 Ry :3PP002: 3P* -9.260701416 Ry :3P 002: 3P -8.891645373 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962356 0.000000 14883.125663 14889.088019 :RTO002: 2 39.156990 0.000000 34991.583016 35030.740006 :RTO003: 3 13.991791 0.000000 0.000000 13.991791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493264 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1564211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190151 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536766 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486602 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010665 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002898 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001483 :DIS : CHARGE DISTANCE ( 0.0010665 for atom 1 spin 1) 0.0005015 :BIG check (qbig,qrms,qtot) 0.355D-03 0.455D-03 0.502D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.822D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.290D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 1.0175 Expected 0.0158 Next 0.0157 All 1.0149 :INFO : Bounds 0.530D-01 0.200D+00 0.636D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 5.102 RED 1.018 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.530D-01 0.157D-01 :DIRP : |BROYD|= 0.538D-05 |PRATT|= 0.788D-04 ANGLE= 128.8 DEGREES :DIRB : |BROYD|= 0.166D-04 |PRATT|= 0.665D-03 ANGLE= 125.3 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.543 0.000 0.000 -145.543 partial forces :FOR003: 3.ATOM 16.423 0.000 0.000 -16.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.543 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.543000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.423000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE146:146. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.49159 *10**21 V / m**2 V20 TOT/SRF= 0.42573 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24580 0.00000 0.00000 -0.24580 0.00000 0.00000 0.00000 -0.24580 0.00000 0.00000 -0.24580 0.00000 0.00000 0.00000 0.49159 0.00000 0.00000 0.49159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73297 *10**21 V / m**2 V20 TOT/SRF= -4.09887 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36649 0.00000 0.00000 2.36649 0.00000 0.00000 0.00000 2.36649 0.00000 0.00000 2.36649 0.00000 0.00000 0.00000 -4.73297 0.00000 0.00000 -4.73297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.131 0.000 0.000 -694.131 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.423 0.000 0.000 -16.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386082E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386082E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059742E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544921E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544921E-02 :DEN : DENSITY INTEGRALS = -5974.750090 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36828 -0.60056 -0.76772 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505663 -3.5505663 -3.5425896 -3.5425896 -3.5409896 :EIG00006: -3.5391801 -2.9737100 -2.9733424 -2.1787775 -2.1787251 :EIG00011: -2.1781909 -2.1780363 -2.1772601 -2.1772601 -2.1771279 :EIG00016: -2.1771279 -2.1761400 -2.1761026 -0.4963109 -0.3971107 :EIG00021: -0.0042749 0.0928181 0.1389132 0.1389132 0.1747320 :EIG00026: 0.2345637 0.2345637 0.2747195 0.2942220 0.3493469 :EIG00031: 0.3573332 0.3573332 0.3962878 0.4764160 0.5779368 :EIG00036: 0.5779368 0.6146040 0.7296275 0.7630423 0.8250351 :EIG00041: 0.8250351 0.8257957 0.9270620 1.0974653 1.1368333 :EIG00046: 1.1368333 1.1624414 1.2066201 1.2195318 1.2195318 :EIG00051: 1.3338573 1.3739729 1.5009879 1.5082077 1.5082077 :EIG00056: 1.6336697 1.6336697 1.6419857 1.7083038 1.7083038 :EIG00061: 1.7564286 1.7744897 1.8145872 1.9697676 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125065 0.178389 2.00000000 :BAN00025: 25 0.140718 0.207395 2.00000000 :BAN00026: 26 0.181983 0.245657 2.00000000 :BAN00027: 27 0.209192 0.251910 2.00000000 :BAN00028: 28 0.217465 0.298428 2.00000000 :BAN00029: 29 0.223664 0.316599 2.00000000 :BAN00030: 30 0.232010 0.349348 1.95502633 :BAN00031: 31 0.288306 0.366998 1.88949799 :BAN00032: 32 0.288383 0.371032 1.86207712 :BAN00033: 33 0.323821 0.460547 0.18038817 :BAN00034: 34 0.324572 0.484679 0.11299988 :BAN00035: 35 0.404244 0.577937 0.00000000 :BAN00036: 36 0.404269 0.578067 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626710 0.816512 0.00000000 :BAN00039: 39 0.691298 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84232 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157232 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2286 0.0302 2.1446 4.3348 0.0000 1.3565 1.2663 1.2158 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5046 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.591082 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0103 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759856 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619015 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131117 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531502268 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443907842 Ry :2S 001: 2S -59.370662836 Ry :2PP001: 2P* -51.072629196 Ry :2P 001: 2P -50.155226924 Ry :3S 001: 3S -6.038126803 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.588 0.000 0.000 548.588 :1S 002: 1S -860.283100804 Ry :2S 002: 2S -108.415025943 Ry :2PP002: 2P* -96.771638734 Ry :2P 002: 2P -94.084346423 Ry :3S 002: 3S -13.171754982 Ry :3PP002: 3P* -9.260701391 Ry :3P 002: 3P -8.891645348 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962356 0.000000 14883.125671 14889.088027 :RTO002: 2 39.156989 0.000000 34991.583016 35030.740005 :RTO003: 3 13.991791 0.000000 0.000000 13.991791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1564240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483495 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001486 :DIS : CHARGE DISTANCE ( 0.0010699 for atom 1 spin 1) 0.0005030 :BIG check (qbig,qrms,qtot) 0.357D-03 0.457D-03 0.503D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.103D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.824D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.307D+01 :INFO : Block 2 0.576D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 1.0034 Expected 0.0157 Next 0.0220 All 1.0031 :INFO : Bounds 0.529D-01 0.200D+00 0.455D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 5.406 RED 1.003 PRED 0.016 NEXT 0.022 :INFO : DMIXM and Projections 0.529D-01 0.220D-01 :DIRP : |BROYD|= 0.985D-04 |PRATT|= 0.836D-04 ANGLE= 65.2 DEGREES :DIRB : |BROYD|= 0.329D-03 |PRATT|= 0.665D-03 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280951 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.543 0.000 0.000 -145.543 partial forces :FOR003: 3.ATOM 16.423 0.000 0.000 -16.423 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.543 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.423 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.543000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.423000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE147:147. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.49305 *10**21 V / m**2 V20 TOT/SRF= 0.42700 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24653 0.00000 0.00000 -0.24653 0.00000 0.00000 0.00000 -0.24653 0.00000 0.00000 -0.24653 0.00000 0.00000 0.00000 0.49305 0.00000 0.00000 0.49305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73309 *10**21 V / m**2 V20 TOT/SRF= -4.09898 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36654 0.00000 0.00000 2.36654 0.00000 0.00000 0.00000 2.36654 0.00000 0.00000 2.36654 0.00000 0.00000 0.00000 -4.73309 0.00000 0.00000 -4.73309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.140 0.000 0.000 -694.140 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.413 0.000 0.000 -16.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386041E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386041E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060104E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060104E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544962E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544962E-02 :DEN : DENSITY INTEGRALS = -5974.750142 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36827 -0.60055 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505535 -3.5505535 -3.5425768 -3.5425768 -3.5409857 :EIG00006: -3.5391762 -2.9737134 -2.9733457 -2.1787821 -2.1787297 :EIG00011: -2.1781955 -2.1780409 -2.1772647 -2.1772647 -2.1771325 :EIG00016: -2.1771325 -2.1761446 -2.1761072 -0.4963116 -0.3971121 :EIG00021: -0.0042740 0.0928246 0.1389168 0.1389168 0.1747429 :EIG00026: 0.2345657 0.2345657 0.2747231 0.2942265 0.3493599 :EIG00031: 0.3573375 0.3573375 0.3963008 0.4764164 0.5779381 :EIG00036: 0.5779381 0.6146034 0.7296314 0.7630430 0.8250362 :EIG00041: 0.8250362 0.8257947 0.9270617 1.0974645 1.1368329 :EIG00046: 1.1368329 1.1624427 1.2066199 1.2195316 1.2195316 :EIG00051: 1.3338571 1.3739718 1.5009883 1.5082079 1.5082079 :EIG00056: 1.6336695 1.6336695 1.6419859 1.7083055 1.7083055 :EIG00061: 1.7564284 1.7744885 1.8145899 1.9697669 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125069 0.178390 2.00000000 :BAN00025: 25 0.140720 0.207398 2.00000000 :BAN00026: 26 0.181986 0.245659 2.00000000 :BAN00027: 27 0.209201 0.251919 2.00000000 :BAN00028: 28 0.217471 0.298433 2.00000000 :BAN00029: 29 0.223668 0.316603 2.00000000 :BAN00030: 30 0.232012 0.349361 1.95504358 :BAN00031: 31 0.288314 0.367002 1.88945535 :BAN00032: 32 0.288391 0.371035 1.86207218 :BAN00033: 33 0.323828 0.460550 0.18041745 :BAN00034: 34 0.324579 0.484682 0.11301143 :BAN00035: 35 0.404251 0.577938 0.00000000 :BAN00036: 36 0.404276 0.578069 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816514 0.00000000 :BAN00039: 39 0.691299 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84233 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43054 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2285 0.0302 2.1446 4.3348 0.0000 1.3565 1.2663 1.2158 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1356 6.1581 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.588422 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849087 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616210.0201 0.0104 0.5591 1.0570 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.759833 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619023 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131120 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531380351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443904422 Ry :2S 001: 2S -59.370655922 Ry :2PP001: 2P* -51.072622751 Ry :2P 001: 2P -50.155220437 Ry :3S 001: 3S -6.038116730 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.585 0.000 0.000 548.585 :1S 002: 1S -860.283108642 Ry :2S 002: 2S -108.415032674 Ry :2PP002: 2P* -96.771645661 Ry :2P 002: 2P -94.084353324 Ry :3S 002: 3S -13.171759775 Ry :3PP002: 3P* -9.260706166 Ry :3P 002: 3P -8.891650089 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962329 0.000000 14883.125626 14889.087955 :RTO002: 2 39.157069 0.000000 34991.583104 35030.740174 :RTO003: 3 13.991810 0.000000 0.000000 13.991810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7493768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563639 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483741 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001415 :DIS : CHARGE DISTANCE ( 0.0010081 for atom 1 spin 1) 0.0004712 :BIG check (qbig,qrms,qtot) 0.336D-03 0.429D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88582 DISTAN 0.968D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.777D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.366D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.199D+01 :INFO : Dynamic rescale 0.655D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9432 Expected 0.0220 Next 0.1605 All 0.9426 :INFO : Bounds 0.561D-01 0.200D+00 0.623D+00 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 6.548 RED 0.943 PRED 0.022 NEXT 0.160 :INFO : DMIXM and Projections 0.561D-01 0.160D+00 :DIRP : |BROYD|= 0.164D-02 |PRATT|= 0.101D-03 ANGLE= 53.7 DEGREES :DIRB : |BROYD|= 0.464D-02 |PRATT|= 0.668D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486434 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191924 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280939 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.555 0.000 0.000 -145.555 partial forces :FOR003: 3.ATOM 16.413 0.000 0.000 -16.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.555 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.555000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.413000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE148:148. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.51409 *10**21 V / m**2 V20 TOT/SRF= 0.44522 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25705 0.00000 0.00000 -0.25705 0.00000 0.00000 0.00000 -0.25705 0.00000 0.00000 -0.25705 0.00000 0.00000 0.00000 0.51409 0.00000 0.00000 0.51409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73035 *10**21 V / m**2 V20 TOT/SRF= -4.09661 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36518 0.00000 0.00000 2.36518 0.00000 0.00000 0.00000 2.36518 0.00000 0.00000 2.36518 0.00000 0.00000 0.00000 -4.73035 0.00000 0.00000 -4.73035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11082 *10**21 V / m**2 V20 TOT/SRF= -0.09597 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05541 0.00000 0.00000 0.05541 0.00000 0.00000 0.00000 0.05541 0.00000 0.00000 0.05541 0.00000 0.00000 0.00000 -0.11082 0.00000 0.00000 -0.11082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.970 0.000 0.000 -693.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065332E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065332E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545949E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545949E-02 :DEN : DENSITY INTEGRALS = -5974.755397 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60040 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46607 v5,v5c,v5x -1.36811 -0.60040 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503498 -3.5503498 -3.5423719 -3.5423719 -3.5409065 :EIG00006: -3.5390969 -2.9737540 -2.9733864 -2.1788071 -2.1787547 :EIG00011: -2.1782206 -2.1780660 -2.1772904 -2.1772904 -2.1771582 :EIG00016: -2.1771582 -2.1761708 -2.1761334 -0.4963117 -0.3971188 :EIG00021: -0.0042568 0.0929244 0.1389797 0.1389797 0.1749079 :EIG00026: 0.2346038 0.2346038 0.2747874 0.2943041 0.3495619 :EIG00031: 0.3574116 0.3574116 0.3965010 0.4764292 0.5779718 :EIG00036: 0.5779718 0.6146011 0.7296989 0.7630581 0.8250524 :EIG00041: 0.8250524 0.8257848 0.9270642 1.0974547 1.1368283 :EIG00046: 1.1368283 1.1624590 1.2066238 1.2195343 1.2195343 :EIG00051: 1.3338618 1.3739608 1.5010020 1.5082160 1.5082160 :EIG00056: 1.6336678 1.6336678 1.6419934 1.7083301 1.7083301 :EIG00061: 1.7564264 1.7744761 1.8146324 1.9697602 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125136 0.178407 2.00000000 :BAN00025: 25 0.140754 0.207460 2.00000000 :BAN00026: 26 0.182043 0.245709 2.00000000 :BAN00027: 27 0.209346 0.252061 2.00000000 :BAN00028: 28 0.217566 0.298524 2.00000000 :BAN00029: 29 0.223739 0.316662 2.00000000 :BAN00030: 30 0.232045 0.349563 1.95528508 :BAN00031: 31 0.288437 0.367071 1.88878780 :BAN00032: 32 0.288529 0.371102 1.86195491 :BAN00033: 33 0.323942 0.460612 0.18080310 :BAN00034: 34 0.324692 0.484729 0.11316910 :BAN00035: 35 0.404365 0.577972 0.00000000 :BAN00036: 36 0.404389 0.578102 0.00000000 :BAN00037: 37 0.614601 0.792989 0.00000000 :BAN00038: 38 0.626724 0.816542 0.00000000 :BAN00039: 39 0.691322 0.863264 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156261 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3566 1.2656 1.2155 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1357 6.1572 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.551668 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849417 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.759594 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131166 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528240615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5563492278 = 26.1664342268 sum_i Sigma_oo(i)*n(i)/2= 81.8241217628 *n/2= 81.9061934412 :EORB -0.639415361716 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797878 Ry :2S 001: 2S -59.370498808 Ry :2PP001: 2P* -51.072471789 Ry :2P 001: 2P -50.155068941 Ry :3S 001: 3S -6.037948463 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.381 0.000 0.000 548.381 :1S 002: 1S -860.283154306 Ry :2S 002: 2S -108.415071452 Ry :2PP002: 2P* -96.771685711 Ry :2P 002: 2P -94.084393211 Ry :3S 002: 3S -13.171786204 Ry :3PP002: 3P* -9.260732493 Ry :3P 002: 3P -8.891676215 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962087 0.000000 14883.124273 14889.086360 :RTO002: 2 39.157666 0.000000 34991.583664 35030.741331 :RTO003: 3 13.992060 0.000000 0.000000 13.992060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487033 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486434 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191924 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000993 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000556 :DIS : CHARGE DISTANCE ( 0.0000993 for atom 1 spin 1) 0.0000683 :BIG check (qbig,qrms,qtot) 0.331D-04 0.507D-04 0.683D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.577D-03 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.900D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.310D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.160D+01 :INFO : Dynamic rescale 0.542D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 0.4292 Expected 0.1605 Next 0.9506 All 0.1373 :INFO : Bounds 0.112D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 5.417 RED 0.429 PRED 0.160 NEXT 0.951 :INFO : DMIXM and Projections 0.105D+00 0.951D+00 :DIRP : |BROYD|= 0.149D-03 |PRATT|= 0.937D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.255D-03 |PRATT|= 0.171D-03 ANGLE= 32.3 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533263 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191882 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.589 0.000 0.000 -145.589 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.589 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.589000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE149:149. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.51689 *10**21 V / m**2 V20 TOT/SRF= 0.44764 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25844 0.00000 0.00000 -0.25844 0.00000 0.00000 0.00000 -0.25844 0.00000 0.00000 -0.25844 0.00000 0.00000 0.00000 0.51689 0.00000 0.00000 0.51689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73090 *10**21 V / m**2 V20 TOT/SRF= -4.09708 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36545 0.00000 0.00000 2.36545 0.00000 0.00000 0.00000 2.36545 0.00000 0.00000 2.36545 0.00000 0.00000 0.00000 -4.73090 0.00000 0.00000 -4.73090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11081 *10**21 V / m**2 V20 TOT/SRF= -0.09596 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11081 0.00000 0.00000 -0.11081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.836 0.000 0.000 -693.836 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.317 0.000 0.000 -16.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065145E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065145E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545749E-02 :DEN : DENSITY INTEGRALS = -5974.756278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60040 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46608 v5,v5c,v5x -1.36811 -0.60040 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503434 -3.5503434 -3.5423654 -3.5423654 -3.5409084 :EIG00006: -3.5390987 -2.9737507 -2.9733830 -2.1787985 -2.1787461 :EIG00011: -2.1782120 -2.1780574 -2.1772816 -2.1772816 -2.1771494 :EIG00016: -2.1771494 -2.1761621 -2.1761247 -0.4963091 -0.3971160 :EIG00021: -0.0042555 0.0929290 0.1389811 0.1389811 0.1749138 :EIG00026: 0.2346055 0.2346055 0.2747868 0.2943034 0.3495689 :EIG00031: 0.3574128 0.3574128 0.3965078 0.4764310 0.5779734 :EIG00036: 0.5779734 0.6146025 0.7297031 0.7630576 0.8250530 :EIG00041: 0.8250530 0.8257843 0.9270649 1.0974546 1.1368286 :EIG00046: 1.1368286 1.1624575 1.2066249 1.2195351 1.2195351 :EIG00051: 1.3338624 1.3739614 1.5010050 1.5082174 1.5082174 :EIG00056: 1.6336678 1.6336678 1.6419959 1.7083303 1.7083303 :EIG00061: 1.7564257 1.7744767 1.8146332 1.9697606 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125140 0.178409 2.00000000 :BAN00025: 25 0.140755 0.207462 2.00000000 :BAN00026: 26 0.182046 0.245711 2.00000000 :BAN00027: 27 0.209351 0.252065 2.00000000 :BAN00028: 28 0.217567 0.298524 2.00000000 :BAN00029: 29 0.223740 0.316662 2.00000000 :BAN00030: 30 0.232048 0.349570 1.95529523 :BAN00031: 31 0.288439 0.367072 1.88875772 :BAN00032: 32 0.288532 0.371104 1.86195091 :BAN00033: 33 0.323943 0.460614 0.18082310 :BAN00034: 34 0.324693 0.484731 0.11317304 :BAN00035: 35 0.404367 0.577973 0.00000000 :BAN00036: 36 0.404391 0.578104 0.00000000 :BAN00037: 37 0.614603 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816545 0.00000000 :BAN00039: 39 0.691323 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156312 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3565 1.2632 1.2158 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.467645 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849452 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.774146 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131053 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526707039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443790362 Ry :2S 001: 2S -59.370490891 Ry :2PP001: 2P* -51.072463839 Ry :2P 001: 2P -50.155060994 Ry :3S 001: 3S -6.037944548 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.305 0.000 0.000 548.305 :1S 002: 1S -860.283139359 Ry :2S 002: 2S -108.415058690 Ry :2PP002: 2P* -96.771672583 Ry :2P 002: 2P -94.084380132 Ry :3S 002: 3S -13.171777114 Ry :3PP002: 3P* -9.260723452 Ry :3P 002: 3P -8.891667245 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962018 0.000000 14883.124517 14889.086535 :RTO002: 2 39.157887 0.000000 34991.583673 35030.741560 :RTO003: 3 13.992018 0.000000 0.000000 13.992018 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487388 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191850 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533263 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191882 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005046 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000391 :DIS : CHARGE DISTANCE ( 0.0005046 for atom 1 spin 1) 0.0002061 :BIG check (qbig,qrms,qtot) 0.168D-03 0.209D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.582D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.297D+01 :INFO : Block 2 0.581D+00 :INFO : Block 3 0.136D+01 :INFO : Block 4 0.162D+01 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 4.8957 Expected 0.9506 Next 0.1723 All 5.6250 :INFO : Bounds 0.526D-01 0.200D+00 0.580D+00 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 5.221 RED 4.896 PRED 0.951 NEXT 0.172 :INFO : DMIXM and Projections 0.526D-01 0.172D+00 :DIRP : |BROYD|= 0.680D-04 |PRATT|= 0.113D-03 ANGLE= 102.1 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.477D-03 ANGLE= 68.9 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533280 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486488 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191898 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262919 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.531 0.000 0.000 -145.531 partial forces :FOR003: 3.ATOM 16.317 0.000 0.000 -16.317 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.531 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.317 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.531000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.317000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE150:150. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.51518 *10**21 V / m**2 V20 TOT/SRF= 0.44616 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25759 0.00000 0.00000 -0.25759 0.00000 0.00000 0.00000 -0.25759 0.00000 0.00000 -0.25759 0.00000 0.00000 0.00000 0.51518 0.00000 0.00000 0.51518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73066 *10**21 V / m**2 V20 TOT/SRF= -4.09687 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36533 0.00000 0.00000 2.36533 0.00000 0.00000 0.00000 2.36533 0.00000 0.00000 2.36533 0.00000 0.00000 0.00000 -4.73066 0.00000 0.00000 -4.73066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11081 *10**21 V / m**2 V20 TOT/SRF= -0.09597 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05541 0.00000 0.00000 0.05541 0.00000 0.00000 0.00000 0.05541 0.00000 0.00000 0.05541 0.00000 0.00000 0.00000 -0.11081 0.00000 0.00000 -0.11081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.900 0.000 0.000 -693.900 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.310 0.000 0.000 -16.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388179E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388179E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4065204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545846E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545846E-02 :DEN : DENSITY INTEGRALS = -5974.755980 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60040 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46608 v5,v5c,v5x -1.36811 -0.60040 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503468 -3.5503468 -3.5423688 -3.5423688 -3.5409061 :EIG00006: -3.5390965 -2.9737526 -2.9733850 -2.1788015 -2.1787491 :EIG00011: -2.1782150 -2.1780604 -2.1772846 -2.1772846 -2.1771525 :EIG00016: -2.1771525 -2.1761651 -2.1761277 -0.4963102 -0.3971171 :EIG00021: -0.0042561 0.0929265 0.1389808 0.1389808 0.1749105 :EIG00026: 0.2346050 0.2346050 0.2747878 0.2943045 0.3495650 :EIG00031: 0.3574126 0.3574126 0.3965041 0.4764302 0.5779730 :EIG00036: 0.5779730 0.6146019 0.7297010 0.7630581 0.8250526 :EIG00041: 0.8250526 0.8257849 0.9270647 1.0974546 1.1368285 :EIG00046: 1.1368285 1.1624582 1.2066244 1.2195348 1.2195348 :EIG00051: 1.3338622 1.3739613 1.5010035 1.5082167 1.5082167 :EIG00056: 1.6336678 1.6336678 1.6419949 1.7083303 1.7083303 :EIG00061: 1.7564262 1.7744767 1.8146327 1.9697604 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125138 0.178409 2.00000000 :BAN00025: 25 0.140755 0.207461 2.00000000 :BAN00026: 26 0.182045 0.245710 2.00000000 :BAN00027: 27 0.209349 0.252063 2.00000000 :BAN00028: 28 0.217567 0.298525 2.00000000 :BAN00029: 29 0.223740 0.316662 2.00000000 :BAN00030: 30 0.232047 0.349566 1.95528886 :BAN00031: 31 0.288439 0.367072 1.88877695 :BAN00032: 32 0.288531 0.371103 1.86195322 :BAN00033: 33 0.323943 0.460613 0.18081014 :BAN00034: 34 0.324693 0.484730 0.11317083 :BAN00035: 35 0.404366 0.577973 0.00000000 :BAN00036: 36 0.404390 0.578104 0.00000000 :BAN00037: 37 0.614602 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816544 0.00000000 :BAN00039: 39 0.691323 0.863265 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156316 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3565 1.2632 1.2158 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.469375 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849454 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.774198 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131054 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526820916 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443792344 Ry :2S 001: 2S -59.370493607 Ry :2PP001: 2P* -51.072466495 Ry :2P 001: 2P -50.155063655 Ry :3S 001: 3S -6.037946165 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.342 0.000 0.000 548.342 :1S 002: 1S -860.283143758 Ry :2S 002: 2S -108.415062433 Ry :2PP002: 2P* -96.771676425 Ry :2P 002: 2P -94.084383960 Ry :3S 002: 3S -13.171780231 Ry :3PP002: 3P* -9.260726557 Ry :3P 002: 3P -8.891670338 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962014 0.000000 14883.124397 14889.086411 :RTO002: 2 39.157935 0.000000 34991.583633 35030.741568 :RTO003: 3 13.992031 0.000000 0.000000 13.992031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191832 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533280 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486488 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191898 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005126 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000437 :DIS : CHARGE DISTANCE ( 0.0005126 for atom 1 spin 1) 0.0002120 :BIG check (qbig,qrms,qtot) 0.171D-03 0.213D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.577D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.579D+00 :INFO : Block 3 0.139D+01 :INFO : Block 4 0.162D+01 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 0.9976 Expected 0.1723 Next 0.0718 All 0.9925 :INFO : Bounds 0.530D-01 0.200D+00 0.139D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 5.044 RED 0.998 PRED 0.172 NEXT 0.072 :INFO : DMIXM and Projections 0.530D-01 0.718D-01 :DIRP : |BROYD|= 0.536D-03 |PRATT|= 0.110D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.976D-03 |PRATT|= 0.476D-03 ANGLE= 101.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262920 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.558 0.000 0.000 -145.558 partial forces :FOR003: 3.ATOM 16.310 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.558 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.558000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.310000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE151:151. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.52711 *10**21 V / m**2 V20 TOT/SRF= 0.45649 -0.00865 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26355 0.00000 0.00000 -0.26355 0.00000 0.00000 0.00000 -0.26355 0.00000 0.00000 -0.26355 0.00000 0.00000 0.00000 0.52711 0.00000 0.00000 0.52711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73250 *10**21 V / m**2 V20 TOT/SRF= -4.09847 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36625 0.00000 0.00000 2.36625 0.00000 0.00000 0.00000 2.36625 0.00000 0.00000 2.36625 0.00000 0.00000 0.00000 -4.73250 0.00000 0.00000 -4.73250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11076 *10**21 V / m**2 V20 TOT/SRF= -0.09592 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 -0.11076 0.00000 0.00000 -0.11076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.379 0.000 0.000 -693.379 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.374 0.000 0.000 -16.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544988E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544988E-02 :DEN : DENSITY INTEGRALS = -5974.757645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60039 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54068 -0.46609 v5,v5c,v5x -1.36810 -0.60039 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503347 -3.5503347 -3.5423568 -3.5423568 -3.5409307 :EIG00006: -3.5391211 -2.9737339 -2.9733662 -2.1787803 -2.1787279 :EIG00011: -2.1781935 -2.1780389 -2.1772625 -2.1772625 -2.1771303 :EIG00016: -2.1771303 -2.1761429 -2.1761055 -0.4963017 -0.3971083 :EIG00021: -0.0042529 0.0929398 0.1389781 0.1389781 0.1749249 :EIG00026: 0.2346064 0.2346064 0.2747751 0.2942897 0.3495817 :EIG00031: 0.3574084 0.3574084 0.3965196 0.4764349 0.5779729 :EIG00036: 0.5779729 0.6146065 0.7297130 0.7630524 0.8250546 :EIG00041: 0.8250546 0.8257805 0.9270659 1.0974547 1.1368295 :EIG00046: 1.1368295 1.1624509 1.2066274 1.2195366 1.2195366 :EIG00051: 1.3338627 1.3739627 1.5010139 1.5082210 1.5082210 :EIG00056: 1.6336679 1.6336679 1.6420032 1.7083291 1.7083291 :EIG00061: 1.7564217 1.7744776 1.8146333 1.9697623 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125148 0.178413 2.00000000 :BAN00025: 25 0.140754 0.207459 2.00000000 :BAN00026: 26 0.182049 0.245711 2.00000000 :BAN00027: 27 0.209359 0.252069 2.00000000 :BAN00028: 28 0.217564 0.298513 2.00000000 :BAN00029: 29 0.223736 0.316653 2.00000000 :BAN00030: 30 0.232053 0.349582 1.95532256 :BAN00031: 31 0.288437 0.367069 1.88867028 :BAN00032: 32 0.288533 0.371101 1.86194269 :BAN00033: 33 0.323935 0.460613 0.18088730 :BAN00034: 34 0.324686 0.484736 0.11317718 :BAN00035: 35 0.404364 0.577973 0.00000000 :BAN00036: 36 0.404387 0.578104 0.00000000 :BAN00037: 37 0.614606 0.792990 0.00000000 :BAN00038: 38 0.626723 0.816551 0.00000000 :BAN00039: 39 0.691322 0.863269 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3566 1.2631 1.2158 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1573 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.458145 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.773793 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131048 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526231178 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443786767 Ry :2S 001: 2S -59.370485577 Ry :2PP001: 2P* -51.072458553 Ry :2P 001: 2P -50.155055708 Ry :3S 001: 3S -6.037946180 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.048 0.000 0.000 548.048 :1S 002: 1S -860.283112272 Ry :2S 002: 2S -108.415035912 Ry :2PP002: 2P* -96.771649173 Ry :2P 002: 2P -94.084356801 Ry :3S 002: 3S -13.171757584 Ry :3PP002: 3P* -9.260703979 Ry :3P 002: 3P -8.891647828 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962050 0.000000 14883.125398 14889.087448 :RTO002: 2 39.157552 0.000000 34991.583898 35030.741450 :RTO003: 3 13.991902 0.000000 0.000000 13.991902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500324 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191871 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005090 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000115 :DIS : CHARGE DISTANCE ( 0.0005090 for atom 1 spin 1) 0.0001833 :BIG check (qbig,qrms,qtot) 0.170D-03 0.208D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.624D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.277D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.144D+01 :INFO : Block 4 0.165D+01 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 1.0333 Expected 0.0718 Next 0.0628 All 1.0762 :INFO : Bounds 0.492D-01 0.200D+00 0.159D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 4.910 RED 1.033 PRED 0.072 NEXT 0.063 :INFO : DMIXM and Projections 0.492D-01 0.628D-01 :DIRP : |BROYD|= 0.307D-04 |PRATT|= 0.978D-04 ANGLE= 102.4 DEGREES :DIRB : |BROYD|= 0.650D-04 |PRATT|= 0.475D-03 ANGLE= 131.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533477 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486817 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.331 0.000 0.000 -145.331 partial forces :FOR003: 3.ATOM 16.374 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.331 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.331000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.374000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE152:152. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.52765 *10**21 V / m**2 V20 TOT/SRF= 0.45695 -0.00864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26382 0.00000 0.00000 -0.26382 0.00000 0.00000 0.00000 -0.26382 0.00000 0.00000 -0.26382 0.00000 0.00000 0.00000 0.52765 0.00000 0.00000 0.52765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73218 *10**21 V / m**2 V20 TOT/SRF= -4.09819 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36609 0.00000 0.00000 2.36609 0.00000 0.00000 0.00000 2.36609 0.00000 0.00000 2.36609 0.00000 0.00000 0.00000 -4.73218 0.00000 0.00000 -4.73218 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11077 *10**21 V / m**2 V20 TOT/SRF= -0.09593 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 -0.11077 0.00000 0.00000 -0.11077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.337 0.000 0.000 -693.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.379 0.000 0.000 -16.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544946E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544946E-02 :DEN : DENSITY INTEGRALS = -5974.757386 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60039 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54068 -0.46609 v5,v5c,v5x -1.36810 -0.60039 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503346 -3.5503346 -3.5423567 -3.5423567 -3.5409334 :EIG00006: -3.5391238 -2.9737329 -2.9733652 -2.1787830 -2.1787306 :EIG00011: -2.1781962 -2.1780416 -2.1772652 -2.1772652 -2.1771330 :EIG00016: -2.1771330 -2.1761455 -2.1761081 -0.4963017 -0.3971087 :EIG00021: -0.0042530 0.0929409 0.1389776 0.1389776 0.1749260 :EIG00026: 0.2346060 0.2346060 0.2747736 0.2942882 0.3495825 :EIG00031: 0.3574077 0.3574077 0.3965203 0.4764344 0.5779718 :EIG00036: 0.5779718 0.6146064 0.7297136 0.7630516 0.8250547 :EIG00041: 0.8250547 0.8257798 0.9270656 1.0974541 1.1368295 :EIG00046: 1.1368295 1.1624503 1.2066266 1.2195362 1.2195362 :EIG00051: 1.3338621 1.3739625 1.5010143 1.5082206 1.5082206 :EIG00056: 1.6336677 1.6336677 1.6420042 1.7083293 1.7083293 :EIG00061: 1.7564210 1.7744776 1.8146331 1.9697618 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125148 0.178413 2.00000000 :BAN00025: 25 0.140753 0.207458 2.00000000 :BAN00026: 26 0.182049 0.245710 2.00000000 :BAN00027: 27 0.209360 0.252069 2.00000000 :BAN00028: 28 0.217563 0.298512 2.00000000 :BAN00029: 29 0.223736 0.316652 2.00000000 :BAN00030: 30 0.232054 0.349583 1.95532528 :BAN00031: 31 0.288436 0.367068 1.88866177 :BAN00032: 32 0.288533 0.371100 1.86194097 :BAN00033: 33 0.323934 0.460612 0.18089428 :BAN00034: 34 0.324685 0.484736 0.11317770 :BAN00035: 35 0.404363 0.577972 0.00000000 :BAN00036: 36 0.404387 0.578103 0.00000000 :BAN00037: 37 0.614606 0.792990 0.00000000 :BAN00038: 38 0.626722 0.816551 0.00000000 :BAN00039: 39 0.691322 0.863270 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3566 1.2631 1.2158 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1573 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.457285 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849421 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.773755 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131047 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526295744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443789978 Ry :2S 001: 2S -59.370488134 Ry :2PP001: 2P* -51.072461210 Ry :2P 001: 2P -50.155058355 Ry :3S 001: 3S -6.037947109 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.026 0.000 0.000 548.026 :1S 002: 1S -860.283117088 Ry :2S 002: 2S -108.415040303 Ry :2PP002: 2P* -96.771653645 Ry :2P 002: 2P -94.084361263 Ry :3S 002: 3S -13.171760464 Ry :3PP002: 3P* -9.260706832 Ry :3P 002: 3P -8.891650645 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962037 0.000000 14883.125367 14889.087404 :RTO002: 2 39.157571 0.000000 34991.583867 35030.741438 :RTO003: 3 13.991894 0.000000 0.000000 13.991894 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487081 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191873 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533477 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486817 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000312 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0005183 for atom 1 spin 1) 0.0001868 :BIG check (qbig,qrms,qtot) 0.173D-03 0.212D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.630D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.150D+01 :INFO : Block 4 0.169D+01 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 1.0099 Expected 0.0628 Next 0.0609 All 1.0110 :INFO : Bounds 0.487D-01 0.200D+00 0.164D+01 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.787 RED 1.010 PRED 0.063 NEXT 0.061 :INFO : DMIXM and Projections 0.487D-01 0.609D-01 :DIRP : |BROYD|= 0.258D-04 |PRATT|= 0.951D-04 ANGLE= 110.1 DEGREES :DIRB : |BROYD|= 0.598D-04 |PRATT|= 0.475D-03 ANGLE= 140.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533512 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486798 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.311 0.000 0.000 -145.311 partial forces :FOR003: 3.ATOM 16.379 0.000 0.000 -16.379 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 -145.311 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.379 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 -145.311000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.379000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE153:153. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34429E+00 :EFG001: EFG = 0.52806 *10**21 V / m**2 V20 TOT/SRF= 0.45732 -0.00864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26403 0.00000 0.00000 -0.26403 0.00000 0.00000 0.00000 -0.26403 0.00000 0.00000 -0.26403 0.00000 0.00000 0.00000 0.52806 0.00000 0.00000 0.52806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73184 *10**21 V / m**2 V20 TOT/SRF= -4.09789 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36592 0.00000 0.00000 2.36592 0.00000 0.00000 0.00000 2.36592 0.00000 0.00000 2.36592 0.00000 0.00000 0.00000 -4.73184 0.00000 0.00000 -4.73184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11077 *10**21 V / m**2 V20 TOT/SRF= -0.09593 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 -0.11077 0.00000 0.00000 -0.11077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.308 0.000 0.000 -693.308 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.383 0.000 0.000 -16.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544920E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544920E-02 :DEN : DENSITY INTEGRALS = -5974.757137 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60038 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54068 -0.46609 v5,v5c,v5x -1.36810 -0.60038 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503344 -3.5503344 -3.5423564 -3.5423564 -3.5409356 :EIG00006: -3.5391261 -2.9737322 -2.9733645 -2.1787857 -2.1787333 :EIG00011: -2.1781989 -2.1780443 -2.1772679 -2.1772679 -2.1771357 :EIG00016: -2.1771357 -2.1761481 -2.1761108 -0.4963018 -0.3971092 :EIG00021: -0.0042530 0.0929419 0.1389771 0.1389771 0.1749271 :EIG00026: 0.2346056 0.2346056 0.2747724 0.2942870 0.3495834 :EIG00031: 0.3574071 0.3574071 0.3965210 0.4764338 0.5779708 :EIG00036: 0.5779708 0.6146062 0.7297140 0.7630510 0.8250548 :EIG00041: 0.8250548 0.8257791 0.9270653 1.0974536 1.1368295 :EIG00046: 1.1368295 1.1624498 1.2066260 1.2195358 1.2195358 :EIG00051: 1.3338615 1.3739622 1.5010146 1.5082203 1.5082203 :EIG00056: 1.6336675 1.6336675 1.6420049 1.7083295 1.7083295 :EIG00061: 1.7564203 1.7744774 1.8146329 1.9697614 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125149 0.178412 2.00000000 :BAN00025: 25 0.140753 0.207457 2.00000000 :BAN00026: 26 0.182049 0.245710 2.00000000 :BAN00027: 27 0.209361 0.252070 2.00000000 :BAN00028: 28 0.217563 0.298511 2.00000000 :BAN00029: 29 0.223736 0.316651 2.00000000 :BAN00030: 30 0.232054 0.349584 1.95532781 :BAN00031: 31 0.288436 0.367068 1.88865390 :BAN00032: 32 0.288533 0.371100 1.86193941 :BAN00033: 33 0.323933 0.460612 0.18090061 :BAN00034: 34 0.324684 0.484736 0.11317827 :BAN00035: 35 0.404363 0.577971 0.00000000 :BAN00036: 36 0.404386 0.578102 0.00000000 :BAN00037: 37 0.614606 0.792989 0.00000000 :BAN00038: 38 0.626722 0.816551 0.00000000 :BAN00039: 39 0.691321 0.863270 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3566 1.2630 1.2158 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1573 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.456512 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.773721 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131046 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526358174 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443793071 Ry :2S 001: 2S -59.370490537 Ry :2PP001: 2P* -51.072463717 Ry :2P 001: 2P -50.155060852 Ry :3S 001: 3S -6.037947835 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.011 0.000 0.000 548.011 :1S 002: 1S -860.283121730 Ry :2S 002: 2S -108.415044511 Ry :2PP002: 2P* -96.771657934 Ry :2P 002: 2P -94.084365541 Ry :3S 002: 3S -13.171763296 Ry :3PP002: 3P* -9.260709639 Ry :3P 002: 3P -8.891653420 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962025 0.000000 14883.125322 14889.087348 :RTO002: 2 39.157592 0.000000 34991.583834 35030.741426 :RTO003: 3 13.991889 0.000000 0.000000 13.991889 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487104 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533512 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486798 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005260 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0005260 for atom 1 spin 1) 0.0001900 :BIG check (qbig,qrms,qtot) 0.175D-03 0.215D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.637D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.567D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 1.0098 Expected 0.0609 Next 0.0532 All 1.0103 :INFO : Bounds 0.482D-01 0.200D+00 0.188D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 4.672 RED 1.010 PRED 0.061 NEXT 0.053 :INFO : DMIXM and Projections 0.482D-01 0.532D-01 :DIRP : |BROYD|= 0.725D-04 |PRATT|= 0.928D-04 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.245D-03 |PRATT|= 0.474D-03 ANGLE= 31.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486809 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262927 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.297 0.000 0.000 -145.297 partial forces :FOR003: 3.ATOM 16.383 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.297 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.297000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.383000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE154:154. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34429E+00 :EFG001: EFG = 0.52699 *10**21 V / m**2 V20 TOT/SRF= 0.45639 -0.00865 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26349 0.00000 0.00000 -0.26349 0.00000 0.00000 0.00000 -0.26349 0.00000 0.00000 -0.26349 0.00000 0.00000 0.00000 0.52699 0.00000 0.00000 0.52699 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73302 *10**21 V / m**2 V20 TOT/SRF= -4.09892 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36651 0.00000 0.00000 2.36651 0.00000 0.00000 0.00000 2.36651 0.00000 0.00000 2.36651 0.00000 0.00000 0.00000 -4.73302 0.00000 0.00000 -4.73302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11076 *10**21 V / m**2 V20 TOT/SRF= -0.09592 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 -0.11076 0.00000 0.00000 -0.11076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.277 0.000 0.000 -693.277 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.386 0.000 0.000 -16.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389822E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389822E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063999E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063999E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544890E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544890E-02 :DEN : DENSITY INTEGRALS = -5974.757414 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60039 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54068 -0.46610 v5,v5c,v5x -1.36810 -0.60039 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503352 -3.5503352 -3.5423573 -3.5423573 -3.5409288 :EIG00006: -3.5391192 -2.9737321 -2.9733644 -2.1787841 -2.1787317 :EIG00011: -2.1781973 -2.1780427 -2.1772662 -2.1772662 -2.1771340 :EIG00016: -2.1771340 -2.1761464 -2.1761091 -0.4963014 -0.3971085 :EIG00021: -0.0042531 0.0929402 0.1389790 0.1389790 0.1749252 :EIG00026: 0.2346069 0.2346069 0.2747758 0.2942910 0.3495811 :EIG00031: 0.3574091 0.3574091 0.3965193 0.4764341 0.5779727 :EIG00036: 0.5779727 0.6146064 0.7297135 0.7630526 0.8250542 :EIG00041: 0.8250542 0.8257808 0.9270659 1.0974538 1.1368297 :EIG00046: 1.1368297 1.1624501 1.2066263 1.2195362 1.2195362 :EIG00051: 1.3338621 1.3739629 1.5010140 1.5082204 1.5082204 :EIG00056: 1.6336677 1.6336677 1.6420052 1.7083295 1.7083295 :EIG00061: 1.7564215 1.7744789 1.8146327 1.9697616 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125148 0.178413 2.00000000 :BAN00025: 25 0.140754 0.207459 2.00000000 :BAN00026: 26 0.182049 0.245712 2.00000000 :BAN00027: 27 0.209360 0.252069 2.00000000 :BAN00028: 28 0.217565 0.298514 2.00000000 :BAN00029: 29 0.223738 0.316654 2.00000000 :BAN00030: 30 0.232054 0.349582 1.95532122 :BAN00031: 31 0.288437 0.367070 1.88867581 :BAN00032: 32 0.288533 0.371102 1.86194129 :BAN00033: 33 0.323936 0.460613 0.18088442 :BAN00034: 34 0.324687 0.484736 0.11317727 :BAN00035: 35 0.404364 0.577973 0.00000000 :BAN00036: 36 0.404388 0.578103 0.00000000 :BAN00037: 37 0.614606 0.792990 0.00000000 :BAN00038: 38 0.626722 0.816551 0.00000000 :BAN00039: 39 0.691323 0.863270 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3566 1.2631 1.2158 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1573 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.458916 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849424 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.773808 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619189 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131047 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526283026 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443785045 Ry :2S 001: 2S -59.370484637 Ry :2PP001: 2P* -51.072457506 Ry :2P 001: 2P -50.155054669 Ry :3S 001: 3S -6.037945978 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.995 0.000 0.000 547.995 :1S 002: 1S -860.283119765 Ry :2S 002: 2S -108.415042665 Ry :2PP002: 2P* -96.771656081 Ry :2P 002: 2P -94.084363689 Ry :3S 002: 3S -13.171761519 Ry :3PP002: 3P* -9.260707877 Ry :3P 002: 3P -8.891651666 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962035 0.000000 14883.125510 14889.087545 :RTO002: 2 39.157578 0.000000 34991.583953 35030.741532 :RTO003: 3 13.991888 0.000000 0.000000 13.991888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555327 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487106 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191885 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486809 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DIS : CHARGE DISTANCE ( 0.0005149 for atom 1 spin 1) 0.0001873 :BIG check (qbig,qrms,qtot) 0.172D-03 0.211D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.614D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.164D+01 :INFO : Block 4 0.177D+01 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 0.9660 Expected 0.0532 Next 0.0525 All 0.9648 :INFO : Bounds 0.500D-01 0.200D+00 0.190D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 4.566 RED 0.966 PRED 0.053 NEXT 0.053 :INFO : DMIXM and Projections 0.500D-01 0.525D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.909D-04 ANGLE= 47.6 DEGREES :DIRB : |BROYD|= 0.352D-03 |PRATT|= 0.474D-03 ANGLE= 31.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554679 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486816 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262925 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.282 0.000 0.000 -145.282 partial forces :FOR003: 3.ATOM 16.386 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.282 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.386000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE155:155. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.52553 *10**21 V / m**2 V20 TOT/SRF= 0.45512 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26277 0.00000 0.00000 -0.26277 0.00000 0.00000 0.00000 -0.26277 0.00000 0.00000 -0.26277 0.00000 0.00000 0.00000 0.52553 0.00000 0.00000 0.52553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73480 *10**21 V / m**2 V20 TOT/SRF= -4.10046 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36740 0.00000 0.00000 2.36740 0.00000 0.00000 0.00000 2.36740 0.00000 0.00000 2.36740 0.00000 0.00000 0.00000 -4.73480 0.00000 0.00000 -4.73480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11074 *10**21 V / m**2 V20 TOT/SRF= -0.09591 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 -0.11074 0.00000 0.00000 -0.11074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.246 0.000 0.000 -693.246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.390 0.000 0.000 -16.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389952E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389952E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063677E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063677E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544834E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544834E-02 :DEN : DENSITY INTEGRALS = -5974.757678 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60040 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54068 -0.46610 v5,v5c,v5x -1.36811 -0.60040 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503365 -3.5503365 -3.5423585 -3.5423585 -3.5409193 :EIG00006: -3.5391097 -2.9737312 -2.9733636 -2.1787833 -2.1787309 :EIG00011: -2.1781965 -2.1780419 -2.1772653 -2.1772653 -2.1771331 :EIG00016: -2.1771331 -2.1761456 -2.1761082 -0.4963014 -0.3971080 :EIG00021: -0.0042533 0.0929375 0.1389814 0.1389814 0.1749224 :EIG00026: 0.2346085 0.2346085 0.2747804 0.2942965 0.3495778 :EIG00031: 0.3574118 0.3574118 0.3965169 0.4764343 0.5779752 :EIG00036: 0.5779752 0.6146065 0.7297125 0.7630548 0.8250533 :EIG00041: 0.8250533 0.8257831 0.9270666 1.0974543 1.1368300 :EIG00046: 1.1368300 1.1624506 1.2066267 1.2195366 1.2195366 :EIG00051: 1.3338628 1.3739636 1.5010129 1.5082204 1.5082204 :EIG00056: 1.6336679 1.6336679 1.6420052 1.7083295 1.7083295 :EIG00061: 1.7564233 1.7744809 1.8146324 1.9697620 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125146 0.178414 2.00000000 :BAN00025: 25 0.140756 0.207461 2.00000000 :BAN00026: 26 0.182050 0.245713 2.00000000 :BAN00027: 27 0.209358 0.252069 2.00000000 :BAN00028: 28 0.217567 0.298519 2.00000000 :BAN00029: 29 0.223740 0.316658 2.00000000 :BAN00030: 30 0.232053 0.349579 1.95531209 :BAN00031: 31 0.288439 0.367072 1.88870643 :BAN00032: 32 0.288534 0.371104 1.86194399 :BAN00033: 33 0.323940 0.460615 0.18086157 :BAN00034: 34 0.324691 0.484736 0.11317592 :BAN00035: 35 0.404366 0.577975 0.00000000 :BAN00036: 36 0.404390 0.578106 0.00000000 :BAN00037: 37 0.614607 0.792990 0.00000000 :BAN00038: 38 0.626723 0.816551 0.00000000 :BAN00039: 39 0.691324 0.863270 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3566 1.2631 1.2158 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.462248 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.773922 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619189 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131048 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526211839 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443774746 Ry :2S 001: 2S -59.370476750 Ry :2PP001: 2P* -51.072449254 Ry :2P 001: 2P -50.155046451 Ry :3S 001: 3S -6.037943410 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.979 0.000 0.000 547.979 :1S 002: 1S -860.283119938 Ry :2S 002: 2S -108.415042677 Ry :2PP002: 2P* -96.771656146 Ry :2P 002: 2P -94.084363746 Ry :3S 002: 3S -13.171760629 Ry :3PP002: 3P* -9.260706996 Ry :3P 002: 3P -8.891650777 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962050 0.000000 14883.125780 14889.087830 :RTO002: 2 39.157576 0.000000 34991.584146 35030.741722 :RTO003: 3 13.991882 0.000000 0.000000 13.991882 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500492 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555235 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487122 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554679 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486816 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004982 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000355 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0004982 for atom 1 spin 1) 0.0001836 :BIG check (qbig,qrms,qtot) 0.166D-03 0.204D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.582D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.173D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9489 Expected 0.0525 Next 0.0530 All 0.9476 :INFO : Bounds 0.527D-01 0.200D+00 0.189D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 4.466 RED 0.949 PRED 0.053 NEXT 0.053 :INFO : DMIXM and Projections 0.527D-01 0.530D-01 :DIRP : |BROYD|= 0.368D-04 |PRATT|= 0.891D-04 ANGLE= 136.2 DEGREES :DIRB : |BROYD|= 0.119D-03 |PRATT|= 0.473D-03 ANGLE= 154.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554667 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486814 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.267 0.000 0.000 -145.267 partial forces :FOR003: 3.ATOM 16.390 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.267 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.267000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.390000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE156:156. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34429E+00 :EFG001: EFG = 0.52606 *10**21 V / m**2 V20 TOT/SRF= 0.45558 -0.00865 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26303 0.00000 0.00000 -0.26303 0.00000 0.00000 0.00000 -0.26303 0.00000 0.00000 -0.26303 0.00000 0.00000 0.00000 0.52606 0.00000 0.00000 0.52606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73405 *10**21 V / m**2 V20 TOT/SRF= -4.09980 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36702 0.00000 0.00000 2.36702 0.00000 0.00000 0.00000 2.36702 0.00000 0.00000 2.36702 0.00000 0.00000 0.00000 -4.73405 0.00000 0.00000 -4.73405 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11075 *10**21 V / m**2 V20 TOT/SRF= -0.09591 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 0.05537 0.00000 0.00000 0.05537 0.00000 0.00000 0.00000 -0.11075 0.00000 0.00000 -0.11075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.207 0.000 0.000 -693.207 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.392 0.000 0.000 -16.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389885E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389885E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063749E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063749E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544846E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544846E-02 :DEN : DENSITY INTEGRALS = -5974.757648 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60040 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54068 -0.46610 v5,v5c,v5x -1.36811 -0.60040 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503359 -3.5503359 -3.5423579 -3.5423579 -3.5409224 :EIG00006: -3.5391128 -2.9737319 -2.9733642 -2.1787831 -2.1787307 :EIG00011: -2.1781962 -2.1780416 -2.1772651 -2.1772651 -2.1771329 :EIG00016: -2.1771329 -2.1761453 -2.1761080 -0.4963008 -0.3971078 :EIG00021: -0.0042531 0.0929392 0.1389811 0.1389811 0.1749241 :EIG00026: 0.2346084 0.2346084 0.2747788 0.2942948 0.3495794 :EIG00031: 0.3574112 0.3574112 0.3965181 0.4764341 0.5779743 :EIG00036: 0.5779743 0.6146068 0.7297134 0.7630539 0.8250536 :EIG00041: 0.8250536 0.8257823 0.9270663 1.0974534 1.1368300 :EIG00046: 1.1368300 1.1624500 1.2066262 1.2195364 1.2195364 :EIG00051: 1.3338623 1.3739636 1.5010136 1.5082203 1.5082203 :EIG00056: 1.6336677 1.6336677 1.6420063 1.7083298 1.7083298 :EIG00061: 1.7564224 1.7744806 1.8146324 1.9697614 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125148 0.178414 2.00000000 :BAN00025: 25 0.140756 0.207461 2.00000000 :BAN00026: 26 0.182050 0.245713 2.00000000 :BAN00027: 27 0.209359 0.252070 2.00000000 :BAN00028: 28 0.217566 0.298518 2.00000000 :BAN00029: 29 0.223740 0.316656 2.00000000 :BAN00030: 30 0.232054 0.349580 1.95531569 :BAN00031: 31 0.288439 0.367072 1.88869461 :BAN00032: 32 0.288534 0.371103 1.86194203 :BAN00033: 33 0.323939 0.460614 0.18087103 :BAN00034: 34 0.324690 0.484736 0.11317664 :BAN00035: 35 0.404366 0.577974 0.00000000 :BAN00036: 36 0.404389 0.578105 0.00000000 :BAN00037: 37 0.614607 0.792990 0.00000000 :BAN00038: 38 0.626722 0.816551 0.00000000 :BAN00039: 39 0.691324 0.863271 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3566 1.2631 1.2158 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1573 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.461103 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849425 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.773879 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619190 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131047 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526214058 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443777168 Ry :2S 001: 2S -59.370479153 Ry :2PP001: 2P* -51.072451683 Ry :2P 001: 2P -50.155048877 Ry :3S 001: 3S -6.037944203 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.958 0.000 0.000 547.958 :1S 002: 1S -860.283118781 Ry :2S 002: 2S -108.415041738 Ry :2PP002: 2P* -96.771655156 Ry :2P 002: 2P -94.084362763 Ry :3S 002: 3S -13.171760397 Ry :3PP002: 3P* -9.260706764 Ry :3P 002: 3P -8.891650554 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962036 0.000000 14883.125692 14889.087728 :RTO002: 2 39.157566 0.000000 34991.584049 35030.741614 :RTO003: 3 13.991885 0.000000 0.000000 13.991885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487119 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191904 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554667 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486814 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005089 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000350 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000175 :DIS : CHARGE DISTANCE ( 0.0005089 for atom 1 spin 1) 0.0001871 :BIG check (qbig,qrms,qtot) 0.170D-03 0.208D-03 0.187D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.136D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.594D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.182D+01 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0219 Expected 0.0530 Next 0.0428 All 1.0209 :INFO : Bounds 0.517D-01 0.200D+00 0.233D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.372 RED 1.022 PRED 0.053 NEXT 0.043 :INFO : DMIXM and Projections 0.517D-01 0.428D-01 :DIRP : |BROYD|= 0.184D-03 |PRATT|= 0.875D-04 ANGLE= 140.9 DEGREES :DIRB : |BROYD|= 0.615D-03 |PRATT|= 0.473D-03 ANGLE= 154.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486813 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.249 0.000 0.000 -145.249 partial forces :FOR003: 3.ATOM 16.392 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.249 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.249000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.392000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE157:157. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52871 *10**21 V / m**2 V20 TOT/SRF= 0.45787 -0.00861 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26435 0.00000 0.00000 -0.26435 0.00000 0.00000 0.00000 -0.26435 0.00000 0.00000 -0.26435 0.00000 0.00000 0.00000 0.52871 0.00000 0.00000 0.52871 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73013 *10**21 V / m**2 V20 TOT/SRF= -4.09642 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36507 0.00000 0.00000 2.36507 0.00000 0.00000 0.00000 2.36507 0.00000 0.00000 2.36507 0.00000 0.00000 0.00000 -4.73013 0.00000 0.00000 -4.73013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11078 *10**21 V / m**2 V20 TOT/SRF= -0.09593 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05539 0.00000 0.00000 0.05539 0.00000 0.00000 0.00000 0.05539 0.00000 0.00000 0.05539 0.00000 0.00000 0.00000 -0.11078 0.00000 0.00000 -0.11078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.934 0.000 0.000 -692.934 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.411 0.000 0.000 -16.411 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389567E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389567E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064091E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4064091E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544902E-02 :DEN : DENSITY INTEGRALS = -5974.757725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60036 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07457 0.54066 -0.46609 v5,v5c,v5x -1.36808 -0.60036 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503329 -3.5503329 -3.5423550 -3.5423550 -3.5409373 :EIG00006: -3.5391277 -2.9737364 -2.9733687 -2.1787796 -2.1787272 :EIG00011: -2.1781927 -2.1780381 -2.1772617 -2.1772617 -2.1771295 :EIG00016: -2.1771295 -2.1761420 -2.1761046 -0.4962965 -0.3971058 :EIG00021: -0.0042516 0.0929489 0.1389804 0.1389804 0.1749333 :EIG00026: 0.2346088 0.2346088 0.2747708 0.2942870 0.3495874 :EIG00031: 0.3574087 0.3574087 0.3965242 0.4764329 0.5779700 :EIG00036: 0.5779700 0.6146086 0.7297190 0.7630499 0.8250547 :EIG00041: 0.8250547 0.8257785 0.9270652 1.0974476 1.1368302 :EIG00046: 1.1368302 1.1624464 1.2066237 1.2195355 1.2195355 :EIG00051: 1.3338600 1.3739647 1.5010176 1.5082194 1.5082194 :EIG00056: 1.6336663 1.6336663 1.6420138 1.7083316 1.7083316 :EIG00061: 1.7564175 1.7744803 1.8146321 1.9697570 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125154 0.178414 2.00000000 :BAN00025: 25 0.140755 0.207457 2.00000000 :BAN00026: 26 0.182052 0.245714 2.00000000 :BAN00027: 27 0.209367 0.252074 2.00000000 :BAN00028: 28 0.217566 0.298512 2.00000000 :BAN00029: 29 0.223743 0.316651 2.00000000 :BAN00030: 30 0.232060 0.349588 1.95533364 :BAN00031: 31 0.288439 0.367070 1.88863579 :BAN00032: 32 0.288536 0.371103 1.86193092 :BAN00033: 33 0.323935 0.460612 0.18091931 :BAN00034: 34 0.324685 0.484736 0.11318033 :BAN00035: 35 0.404363 0.577970 0.00000000 :BAN00036: 36 0.404386 0.578101 0.00000000 :BAN00037: 37 0.614609 0.792989 0.00000000 :BAN00038: 38 0.626719 0.816554 0.00000000 :BAN00039: 39 0.691320 0.863273 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84248 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156332 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3566 1.2630 1.2158 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1358 6.1573 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.455602 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849423 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.773674 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131045 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526159040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443785212 Ry :2S 001: 2S -59.370489616 Ry :2PP001: 2P* -51.072461965 Ry :2P 001: 2P -50.155059172 Ry :3S 001: 3S -6.037948043 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.813 0.000 0.000 547.813 :1S 002: 1S -860.283108854 Ry :2S 002: 2S -108.415033329 Ry :2PP002: 2P* -96.771646412 Ry :2P 002: 2P -94.084354065 Ry :3S 002: 3S -13.171756818 Ry :3PP002: 3P* -9.260703205 Ry :3P 002: 3P -8.891647073 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961955 0.000000 14883.125317 14889.087272 :RTO002: 2 39.157481 0.000000 34991.583537 35030.741019 :RTO003: 3 13.991902 0.000000 0.000000 13.991902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500364 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191981 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486813 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000326 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000228 :DIS : CHARGE DISTANCE ( 0.0005721 for atom 1 spin 1) 0.0002092 :BIG check (qbig,qrms,qtot) 0.191D-03 0.234D-03 0.209D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.153D-02 % :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.657D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.531D+00 :INFO : Block 3 0.230D+01 :INFO : Block 4 0.309D+01 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 1.1158 Expected 0.0428 Next 0.1812 All 1.1063 :INFO : Bounds 0.467D-01 0.200D+00 0.552D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.777 RED 1.116 PRED 0.043 NEXT 0.181 :INFO : DMIXM and Projections 0.467D-01 0.181D+00 :DIRP : |BROYD|= 0.194D-02 |PRATT|= 0.972D-04 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.624D-02 |PRATT|= 0.475D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555191 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486928 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191320 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262924 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.121 0.000 0.000 -145.121 partial forces :FOR003: 3.ATOM 16.411 0.000 0.000 -16.411 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 -145.121 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.411 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 -145.121000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.411000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE158:158. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.49860 *10**21 V / m**2 V20 TOT/SRF= 0.43180 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24930 0.00000 0.00000 -0.24930 0.00000 0.00000 0.00000 -0.24930 0.00000 0.00000 -0.24930 0.00000 0.00000 0.00000 0.49860 0.00000 0.00000 0.49860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.76641 *10**21 V / m**2 V20 TOT/SRF= -4.12783 0.00380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38321 0.00000 0.00000 2.38321 0.00000 0.00000 0.00000 2.38321 0.00000 0.00000 2.38321 0.00000 0.00000 0.00000 -4.76641 0.00000 0.00000 -4.76641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09572 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.847 0.000 0.000 -694.847 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.284 0.000 0.000 -16.284 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060324E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060324E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544562E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544562E-02 :DEN : DENSITY INTEGRALS = -5974.759898 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54080 -0.46613 v5,v5c,v5x -1.36830 -0.60066 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67820 -0.67544 v5,v5c,v5x 0.00275 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503629 -3.5503629 -3.5423842 -3.5423842 -3.5407722 :EIG00006: -3.5389622 -2.9737091 -2.9733414 -2.1787844 -2.1787320 :EIG00011: -2.1781976 -2.1780430 -2.1772654 -2.1772654 -2.1771332 :EIG00016: -2.1771332 -2.1761458 -2.1761084 -0.4963259 -0.3971145 :EIG00021: -0.0042627 0.0928629 0.1390001 0.1390001 0.1748487 :EIG00026: 0.2346160 0.2346160 0.2748568 0.2943772 0.3495084 :EIG00031: 0.3574426 0.3574426 0.3964636 0.4764441 0.5780174 :EIG00036: 0.5780174 0.6145972 0.7296725 0.7630931 0.8250420 :EIG00041: 0.8250420 0.8258206 0.9270780 1.0974918 1.1368299 :EIG00046: 1.1368299 1.1624760 1.2066457 1.2195458 1.2195458 :EIG00051: 1.3338825 1.3739630 1.5009828 1.5082264 1.5082264 :EIG00056: 1.6336776 1.6336776 1.6419587 1.7083181 1.7083181 :EIG00061: 1.7564635 1.7744936 1.8146332 1.9697902 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125095 0.178413 2.00000000 :BAN00025: 25 0.140775 0.207494 2.00000000 :BAN00026: 26 0.182040 0.245723 2.00000000 :BAN00027: 27 0.209301 0.252042 2.00000000 :BAN00028: 28 0.217582 0.298586 2.00000000 :BAN00029: 29 0.223747 0.316716 2.00000000 :BAN00030: 30 0.232014 0.349509 1.95514718 :BAN00031: 31 0.288451 0.367094 1.88925855 :BAN00032: 32 0.288527 0.371122 1.86202229 :BAN00033: 33 0.323994 0.460641 0.18042887 :BAN00034: 34 0.324744 0.484733 0.11314311 :BAN00035: 35 0.404399 0.578017 0.00000000 :BAN00036: 36 0.404423 0.578147 0.00000000 :BAN00037: 37 0.614597 0.793002 0.00000000 :BAN00038: 38 0.626747 0.816533 0.00000000 :BAN00039: 39 0.691357 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84246 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156287 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3348 0.0000 1.3562 1.2638 1.2160 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1357 6.1571 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.515887 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849438 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.775865 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525851626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5451255548 = 26.1650087218 sum_i Sigma_oo(i)*n(i)/2= 81.81470917 *n/2= 81.7821006018 :EORB -0.622823898816 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443665535 Ry :2S 001: 2S -59.370368100 Ry :2PP001: 2P* -51.072339459 Ry :2P 001: 2P -50.154936787 Ry :3S 001: 3S -6.037905272 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.832 0.000 0.000 548.832 :1S 002: 1S -860.283147394 Ry :2S 002: 2S -108.415063935 Ry :2PP002: 2P* -96.771678920 Ry :2P 002: 2P -94.084386315 Ry :3S 002: 3S -13.171760904 Ry :3PP002: 3P* -9.260707345 Ry :3P 002: 3P -8.891650870 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962640 0.000000 14883.129021 14889.091660 :RTO002: 2 39.157953 0.000000 34991.587813 35030.745765 :RTO003: 3 13.991810 0.000000 0.000000 13.991810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554791 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487252 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191503 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555191 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486928 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191320 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000486 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000627 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0000627 for atom 2 spin 1) 0.0000433 :BIG check (qbig,qrms,qtot) 0.209D-04 0.333D-04 0.433D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88618 DISTAN 0.820D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.891D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.162D+01 :INFO : Block 4 0.273D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.3911 Expected 0.1812 Next 0.9952 All 0.1645 :INFO : Bounds 0.934D-01 0.200D+00 0.100D+00 0.934D-01 :DIRM : MEMORY 8/8 RESCALE 4.162 RED 0.391 PRED 0.181 NEXT 0.995 :INFO : DMIXM and Projections 0.934D-01 0.995D+00 :DIRP : |BROYD|= 0.894D-04 |PRATT|= 0.909D-04 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.155D-03 ANGLE= 6.6 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533090 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191335 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262913 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.015 0.000 0.000 -146.015 partial forces :FOR003: 3.ATOM 16.284 0.000 0.000 -16.284 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 -146.015 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.284 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 -146.015000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.284000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE159:159. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49833 *10**21 V / m**2 V20 TOT/SRF= 0.43157 -0.00900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24917 0.00000 0.00000 -0.24917 0.00000 0.00000 0.00000 -0.24917 0.00000 0.00000 -0.24917 0.00000 0.00000 0.00000 0.49833 0.00000 0.00000 0.49833 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.76470 *10**21 V / m**2 V20 TOT/SRF= -4.12635 0.00379 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38235 0.00000 0.00000 2.38235 0.00000 0.00000 0.00000 2.38235 0.00000 0.00000 2.38235 0.00000 0.00000 0.00000 -4.76470 0.00000 0.00000 -4.76470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.696 0.000 0.000 -694.696 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392107E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392107E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060137E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060137E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544645E-02 :DEN : DENSITY INTEGRALS = -5974.760514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60065 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54079 -0.46613 v5,v5c,v5x -1.36829 -0.60065 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67819 -0.67544 v5,v5c,v5x 0.00275 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503583 -3.5503583 -3.5423796 -3.5423796 -3.5407708 :EIG00006: -3.5389608 -2.9737115 -2.9733439 -2.1787787 -2.1787263 :EIG00011: -2.1781919 -2.1780373 -2.1772595 -2.1772595 -2.1771273 :EIG00016: -2.1771273 -2.1761397 -2.1761024 -0.4963234 -0.3971128 :EIG00021: -0.0042619 0.0928676 0.1390028 0.1390028 0.1748542 :EIG00026: 0.2346182 0.2346182 0.2748576 0.2943790 0.3495137 :EIG00031: 0.3574449 0.3574449 0.3964688 0.4764441 0.5780181 :EIG00036: 0.5780181 0.6145983 0.7296759 0.7630929 0.8250421 :EIG00041: 0.8250421 0.8258201 0.9270781 1.0974888 1.1368300 :EIG00046: 1.1368300 1.1624747 1.2066449 1.2195459 1.2195459 :EIG00051: 1.3338821 1.3739639 1.5009843 1.5082264 1.5082264 :EIG00056: 1.6336769 1.6336769 1.6419624 1.7083194 1.7083194 :EIG00061: 1.7564623 1.7744945 1.8146336 1.9697881 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178414 2.00000000 :BAN00025: 25 0.140776 0.207496 2.00000000 :BAN00026: 26 0.182042 0.245725 2.00000000 :BAN00027: 27 0.209306 0.252047 2.00000000 :BAN00028: 28 0.217585 0.298588 2.00000000 :BAN00029: 29 0.223750 0.316717 2.00000000 :BAN00030: 30 0.232016 0.349514 1.95515494 :BAN00031: 31 0.288455 0.367097 1.88924465 :BAN00032: 32 0.288531 0.371125 1.86202032 :BAN00033: 33 0.323997 0.460642 0.18044548 :BAN00034: 34 0.324747 0.484734 0.11314835 :BAN00035: 35 0.404401 0.578018 0.00000000 :BAN00036: 36 0.404425 0.578148 0.00000000 :BAN00037: 37 0.614598 0.793002 0.00000000 :BAN00038: 38 0.626746 0.816535 0.00000000 :BAN00039: 39 0.691357 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84246 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156378 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3349 0.0000 1.3536 1.2646 1.2170 2.3925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.626302 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4610 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783066 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131015 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526088975 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443667016 Ry :2S 001: 2S -59.370366748 Ry :2PP001: 2P* -51.072338456 Ry :2P 001: 2P -50.154935752 Ry :3S 001: 3S -6.037901778 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.755 0.000 0.000 548.755 :1S 002: 1S -860.283131922 Ry :2S 002: 2S -108.415051128 Ry :2PP002: 2P* -96.771665587 Ry :2P 002: 2P -94.084373052 Ry :3S 002: 3S -13.171754732 Ry :3PP002: 3P* -9.260701206 Ry :3P 002: 3P -8.891644839 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962250 0.000000 14883.128556 14889.090806 :RTO002: 2 39.157338 0.000000 34991.587245 35030.744583 :RTO003: 3 13.991808 0.000000 0.000000 13.991808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555701 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486682 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533090 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191335 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DIS : CHARGE DISTANCE ( 0.0000626 for atom 1 spin 1) 0.0000432 :BIG check (qbig,qrms,qtot) 0.209D-04 0.335D-04 0.432D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88617 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.529D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.550D+00 :INFO : Block 3 0.162D+01 :INFO : Block 4 0.289D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 4.3726 Expected 0.9952 Next 0.2010 All 4.9247 :INFO : Bounds 0.467D-01 0.200D+00 0.497D+00 0.467D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 4.373 PRED 0.995 NEXT 0.201 :INFO : DMIXM and Projections 0.467D-01 0.201D+00 :DIRP : |BROYD|= 0.482D-04 |PRATT|= 0.788D-04 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.872D-04 |PRATT|= 0.382D-03 ANGLE= 120.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555173 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486946 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191328 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.941 0.000 0.000 -145.941 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.941 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.941000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE160:160. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.49816 *10**21 V / m**2 V20 TOT/SRF= 0.43142 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24908 0.00000 0.00000 -0.24908 0.00000 0.00000 0.00000 -0.24908 0.00000 0.00000 -0.24908 0.00000 0.00000 0.00000 0.49816 0.00000 0.00000 0.49816 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.76557 *10**21 V / m**2 V20 TOT/SRF= -4.12710 0.00380 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38278 0.00000 0.00000 2.38278 0.00000 0.00000 0.00000 2.38278 0.00000 0.00000 2.38278 0.00000 0.00000 0.00000 -4.76557 0.00000 0.00000 -4.76557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09572 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.784 0.000 0.000 -694.784 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.291 0.000 0.000 -16.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392258E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392258E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060248E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544616E-02 :DEN : DENSITY INTEGRALS = -5974.760198 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54079 -0.46613 v5,v5c,v5x -1.36829 -0.60066 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67819 -0.67544 v5,v5c,v5x 0.00275 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503613 -3.5503613 -3.5423826 -3.5423826 -3.5407710 :EIG00006: -3.5389610 -2.9737105 -2.9733429 -2.1787815 -2.1787291 :EIG00011: -2.1781947 -2.1780401 -2.1772624 -2.1772624 -2.1771302 :EIG00016: -2.1771302 -2.1761427 -2.1761053 -0.4963247 -0.3971137 :EIG00021: -0.0042624 0.0928647 0.1390014 0.1390014 0.1748507 :EIG00026: 0.2346170 0.2346170 0.2748574 0.2943783 0.3495102 :EIG00031: 0.3574437 0.3574437 0.3964653 0.4764441 0.5780179 :EIG00036: 0.5780179 0.6145977 0.7296738 0.7630932 0.8250420 :EIG00041: 0.8250420 0.8258205 0.9270781 1.0974904 1.1368299 :EIG00046: 1.1368299 1.1624755 1.2066454 1.2195459 1.2195459 :EIG00051: 1.3338824 1.3739635 1.5009834 1.5082264 1.5082264 :EIG00056: 1.6336772 1.6336772 1.6419603 1.7083187 1.7083187 :EIG00061: 1.7564631 1.7744941 1.8146333 1.9697892 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125096 0.178414 2.00000000 :BAN00025: 25 0.140775 0.207495 2.00000000 :BAN00026: 26 0.182041 0.245724 2.00000000 :BAN00027: 27 0.209303 0.252044 2.00000000 :BAN00028: 28 0.217584 0.298587 2.00000000 :BAN00029: 29 0.223748 0.316717 2.00000000 :BAN00030: 30 0.232015 0.349511 1.95514892 :BAN00031: 31 0.288453 0.367095 1.88925382 :BAN00032: 32 0.288528 0.371123 1.86202023 :BAN00033: 33 0.323995 0.460641 0.18043263 :BAN00034: 34 0.324746 0.484733 0.11314440 :BAN00035: 35 0.404400 0.578018 0.00000000 :BAN00036: 36 0.404424 0.578147 0.00000000 :BAN00037: 37 0.614598 0.793002 0.00000000 :BAN00038: 38 0.626747 0.816534 0.00000000 :BAN00039: 39 0.691357 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84246 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3349 0.0000 1.3536 1.2646 1.2170 2.3925 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.627147 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849379 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4611 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783111 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619145 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1206 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131015 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526209595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443666189 Ry :2S 001: 2S -59.370367615 Ry :2PP001: 2P* -51.072339115 Ry :2P 001: 2P -50.154936430 Ry :3S 001: 3S -6.037903831 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.800 0.000 0.000 548.800 :1S 002: 1S -860.283139557 Ry :2S 002: 2S -108.415057393 Ry :2PP002: 2P* -96.771672120 Ry :2P 002: 2P -94.084379549 Ry :3S 002: 3S -13.171757742 Ry :3PP002: 3P* -9.260704202 Ry :3P 002: 3P -8.891647783 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962265 0.000000 14883.128790 14889.091055 :RTO002: 2 39.157372 0.000000 34991.587536 35030.744908 :RTO003: 3 13.991804 0.000000 0.000000 13.991804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501100 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191452 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555173 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486946 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191328 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000681 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000553 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000168 :DIS : CHARGE DISTANCE ( 0.0000681 for atom 1 spin 1) 0.0000467 :BIG check (qbig,qrms,qtot) 0.227D-04 0.365D-04 0.467D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88618 DISTAN 0.145D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.533D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.552D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.282D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 1.0110 Expected 0.2010 Next 0.1596 All 1.0088 :INFO : Bounds 0.463D-01 0.200D+00 0.626D+00 0.463D-01 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 1.011 PRED 0.201 NEXT 0.160 :INFO : DMIXM and Projections 0.463D-01 0.160D+00 :DIRP : |BROYD|= 0.322D-03 |PRATT|= 0.785D-04 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.595D-03 |PRATT|= 0.382D-03 ANGLE= 58.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533061 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487101 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.984 0.000 0.000 -145.984 partial forces :FOR003: 3.ATOM 16.291 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.984 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.984000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE161:161. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.49932 *10**21 V / m**2 V20 TOT/SRF= 0.43243 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24966 0.00000 0.00000 -0.24966 0.00000 0.00000 0.00000 -0.24966 0.00000 0.00000 -0.24966 0.00000 0.00000 0.00000 0.49932 0.00000 0.00000 0.49932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75978 *10**21 V / m**2 V20 TOT/SRF= -4.12209 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37989 0.00000 0.00000 2.37989 0.00000 0.00000 0.00000 2.37989 0.00000 0.00000 2.37989 0.00000 0.00000 0.00000 -4.75978 0.00000 0.00000 -4.75978 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.286 0.000 0.000 -694.286 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.352 0.000 0.000 -16.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059475E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059475E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544790E-02 :DEN : DENSITY INTEGRALS = -5974.761844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54076 -0.46612 v5,v5c,v5x -1.36826 -0.60062 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67819 -0.67543 v5,v5c,v5x 0.00275 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503482 -3.5503482 -3.5423695 -3.5423695 -3.5407768 :EIG00006: -3.5389668 -2.9737143 -2.9733467 -2.1787638 -2.1787114 :EIG00011: -2.1781772 -2.1780226 -2.1772441 -2.1772441 -2.1771119 :EIG00016: -2.1771119 -2.1761239 -2.1760865 -0.4963168 -0.3971082 :EIG00021: -0.0042599 0.0928802 0.1390068 0.1390068 0.1748682 :EIG00026: 0.2346221 0.2346221 0.2748543 0.2943772 0.3495271 :EIG00031: 0.3574473 0.3574473 0.3964814 0.4764440 0.5780177 :EIG00036: 0.5780177 0.6146012 0.7296850 0.7630900 0.8250428 :EIG00041: 0.8250428 0.8258172 0.9270782 1.0974814 1.1368303 :EIG00046: 1.1368303 1.1624700 1.2066424 1.2195456 1.2195456 :EIG00051: 1.3338808 1.3739660 1.5009893 1.5082263 1.5082263 :EIG00056: 1.6336750 1.6336750 1.6419721 1.7083221 1.7083221 :EIG00061: 1.7564576 1.7744956 1.8146342 1.9697829 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125108 0.178417 2.00000000 :BAN00025: 25 0.140778 0.207496 2.00000000 :BAN00026: 26 0.182048 0.245730 2.00000000 :BAN00027: 27 0.209318 0.252056 2.00000000 :BAN00028: 28 0.217590 0.298588 2.00000000 :BAN00029: 29 0.223755 0.316716 2.00000000 :BAN00030: 30 0.232024 0.349528 1.95517438 :BAN00031: 31 0.288460 0.367100 1.88917685 :BAN00032: 32 0.288538 0.371128 1.86200280 :BAN00033: 33 0.323999 0.460643 0.18049078 :BAN00034: 34 0.324750 0.484737 0.11315519 :BAN00035: 35 0.404404 0.578018 0.00000000 :BAN00036: 36 0.404427 0.578147 0.00000000 :BAN00037: 37 0.614601 0.793002 0.00000000 :BAN00038: 38 0.626743 0.816540 0.00000000 :BAN00039: 39 0.691356 0.863261 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156343 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2276 0.0302 2.1446 4.3348 0.0000 1.3536 1.2645 1.2170 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.621477 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849382 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4609 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782778 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131016 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525594083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443681265 Ry :2S 001: 2S -59.370370933 Ry :2PP001: 2P* -51.072343898 Ry :2P 001: 2P -50.154941080 Ry :3S 001: 3S -6.037897366 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.549 0.000 0.000 548.549 :1S 002: 1S -860.283091300 Ry :2S 002: 2S -108.415017892 Ry :2PP002: 2P* -96.771630909 Ry :2P 002: 2P -94.084338566 Ry :3S 002: 3S -13.171738697 Ry :3PP002: 3P* -9.260685239 Ry :3P 002: 3P -8.891629138 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962183 0.000000 14883.127264 14889.089447 :RTO002: 2 39.157144 0.000000 34991.585612 35030.742757 :RTO003: 3 13.991815 0.000000 0.000000 13.991815 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486691 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191655 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533061 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487101 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000365 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DIS : CHARGE DISTANCE ( 0.0000460 for atom 1 spin 1) 0.0000349 :BIG check (qbig,qrms,qtot) 0.153D-04 0.256D-04 0.349D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88614 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.504D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.158D+01 :INFO : Block 4 0.277D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 0.9387 Expected 0.1596 Next 0.0740 All 0.9443 :INFO : Bounds 0.490D-01 0.200D+00 0.135D+01 0.490D-01 :DIRM : MEMORY 8/8 RESCALE 4.086 RED 0.939 PRED 0.160 NEXT 0.074 :INFO : DMIXM and Projections 0.490D-01 0.740D-01 :DIRP : |BROYD|= 0.298D-03 |PRATT|= 0.770D-04 ANGLE= 80.5 DEGREES :DIRB : |BROYD|= 0.819D-03 |PRATT|= 0.382D-03 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487263 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191469 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.737 0.000 0.000 -145.737 partial forces :FOR003: 3.ATOM 16.352 0.000 0.000 -16.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.737 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.737000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.352000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE162:162. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.49888 *10**21 V / m**2 V20 TOT/SRF= 0.43204 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24944 0.00000 0.00000 -0.24944 0.00000 0.00000 0.00000 -0.24944 0.00000 0.00000 -0.24944 0.00000 0.00000 0.00000 0.49888 0.00000 0.00000 0.49888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75610 *10**21 V / m**2 V20 TOT/SRF= -4.11890 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37805 0.00000 0.00000 2.37805 0.00000 0.00000 0.00000 2.37805 0.00000 0.00000 2.37805 0.00000 0.00000 0.00000 -4.75610 0.00000 0.00000 -4.75610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.184 0.000 0.000 -694.184 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.392 0.000 0.000 -16.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390408E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390408E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058481E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058481E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544907E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544907E-02 :DEN : DENSITY INTEGRALS = -5974.762477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36826 -0.60061 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67543 v5,v5c,v5x 0.00275 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503498 -3.5503498 -3.5423711 -3.5423711 -3.5407871 :EIG00006: -3.5389771 -2.9737094 -2.9733417 -2.1787517 -2.1786993 :EIG00011: -2.1781653 -2.1780107 -2.1772312 -2.1772312 -2.1770991 :EIG00016: -2.1770991 -2.1761105 -2.1760731 -0.4963144 -0.3971057 :EIG00021: -0.0042599 0.0928821 0.1390043 0.1390043 0.1748688 :EIG00026: 0.2346212 0.2346212 0.2748480 0.2943701 0.3495269 :EIG00031: 0.3574442 0.3574442 0.3964814 0.4764442 0.5780161 :EIG00036: 0.5780161 0.6146024 0.7296867 0.7630867 0.8250427 :EIG00041: 0.8250427 0.8258148 0.9270784 1.0974795 1.1368303 :EIG00046: 1.1368303 1.1624667 1.2066416 1.2195456 1.2195456 :EIG00051: 1.3338805 1.3739668 1.5009913 1.5082267 1.5082267 :EIG00056: 1.6336743 1.6336743 1.6419740 1.7083217 1.7083217 :EIG00061: 1.7564550 1.7744949 1.8146334 1.9697817 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125109 0.178417 2.00000000 :BAN00025: 25 0.140776 0.207494 2.00000000 :BAN00026: 26 0.182047 0.245728 2.00000000 :BAN00027: 27 0.209318 0.252055 2.00000000 :BAN00028: 28 0.217586 0.298582 2.00000000 :BAN00029: 29 0.223753 0.316711 2.00000000 :BAN00030: 30 0.232025 0.349528 1.95517888 :BAN00031: 31 0.288456 0.367098 1.88916042 :BAN00032: 32 0.288535 0.371126 1.86200115 :BAN00033: 33 0.323994 0.460641 0.18050607 :BAN00034: 34 0.324744 0.484737 0.11315348 :BAN00035: 35 0.404400 0.578016 0.00000000 :BAN00036: 36 0.404423 0.578146 0.00000000 :BAN00037: 37 0.614602 0.793001 0.00000000 :BAN00038: 38 0.626742 0.816541 0.00000000 :BAN00039: 39 0.691354 0.863262 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156371 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3536 1.2645 1.2169 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.618771 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782505 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619165 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131015 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525405432 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443709071 Ry :2S 001: 2S -59.370384186 Ry :2PP001: 2P* -51.072358924 Ry :2P 001: 2P -50.154955946 Ry :3S 001: 3S -6.037901860 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.517 0.000 0.000 548.517 :1S 002: 1S -860.283057016 Ry :2S 002: 2S -108.414990378 Ry :2PP002: 2P* -96.771602098 Ry :2P 002: 2P -94.084309927 Ry :3S 002: 3S -13.171725504 Ry :3PP002: 3P* -9.260672078 Ry :3P 002: 3P -8.891616180 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962194 0.000000 14883.125908 14889.088101 :RTO002: 2 39.156987 0.000000 34991.584008 35030.740995 :RTO003: 3 13.991786 0.000000 0.000000 13.991786 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486509 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191649 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487263 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191469 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000629 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000604 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000186 :DIS : CHARGE DISTANCE ( 0.0000629 for atom 1 spin 1) 0.0000473 :BIG check (qbig,qrms,qtot) 0.210D-04 0.364D-04 0.473D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88610 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.475D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.157D+01 :INFO : Block 4 0.272D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.9634 Expected 0.0740 Next 0.0722 All 0.9443 :INFO : Bounds 0.519D-01 0.200D+00 0.139D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.049 RED 0.963 PRED 0.074 NEXT 0.072 :INFO : DMIXM and Projections 0.519D-01 0.722D-01 :DIRP : |BROYD|= 0.309D-04 |PRATT|= 0.795D-04 ANGLE= 83.8 DEGREES :DIRB : |BROYD|= 0.104D-03 |PRATT|= 0.382D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487264 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191488 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.667 0.000 0.000 -145.667 partial forces :FOR003: 3.ATOM 16.392 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.667 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.667000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.392000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE163:163. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49901 *10**21 V / m**2 V20 TOT/SRF= 0.43215 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24950 0.00000 0.00000 -0.24950 0.00000 0.00000 0.00000 -0.24950 0.00000 0.00000 -0.24950 0.00000 0.00000 0.00000 0.49901 0.00000 0.00000 0.49901 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75571 *10**21 V / m**2 V20 TOT/SRF= -4.11856 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37785 0.00000 0.00000 2.37785 0.00000 0.00000 0.00000 2.37785 0.00000 0.00000 2.37785 0.00000 0.00000 0.00000 -4.75571 0.00000 0.00000 -4.75571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.249 0.000 0.000 -694.249 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.392 0.000 0.000 -16.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390340E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390340E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544908E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544908E-02 :DEN : DENSITY INTEGRALS = -5974.762281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36826 -0.60061 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503501 -3.5503501 -3.5423714 -3.5423714 -3.5407892 :EIG00006: -3.5389793 -2.9737075 -2.9733399 -2.1787538 -2.1787014 :EIG00011: -2.1781674 -2.1780128 -2.1772333 -2.1772333 -2.1771011 :EIG00016: -2.1771011 -2.1761125 -2.1760751 -0.4963153 -0.3971065 :EIG00021: -0.0042602 0.0928815 0.1390031 0.1390031 0.1748682 :EIG00026: 0.2346201 0.2346201 0.2748468 0.2943684 0.3495266 :EIG00031: 0.3574432 0.3574432 0.3964813 0.4764441 0.5780155 :EIG00036: 0.5780155 0.6146020 0.7296862 0.7630860 0.8250428 :EIG00041: 0.8250428 0.8258141 0.9270783 1.0974803 1.1368302 :EIG00046: 1.1368302 1.1624667 1.2066416 1.2195455 1.2195455 :EIG00051: 1.3338805 1.3739662 1.5009912 1.5082267 1.5082267 :EIG00056: 1.6336744 1.6336744 1.6419729 1.7083213 1.7083213 :EIG00061: 1.7564549 1.7744941 1.8146335 1.9697823 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125109 0.178417 2.00000000 :BAN00025: 25 0.140776 0.207493 2.00000000 :BAN00026: 26 0.182046 0.245727 2.00000000 :BAN00027: 27 0.209317 0.252054 2.00000000 :BAN00028: 28 0.217585 0.298580 2.00000000 :BAN00029: 29 0.223751 0.316710 2.00000000 :BAN00030: 30 0.232024 0.349527 1.95517976 :BAN00031: 31 0.288455 0.367096 1.88915735 :BAN00032: 32 0.288534 0.371125 1.86200174 :BAN00033: 33 0.323993 0.460641 0.18050791 :BAN00034: 34 0.324743 0.484737 0.11315323 :BAN00035: 35 0.404399 0.578016 0.00000000 :BAN00036: 36 0.404422 0.578145 0.00000000 :BAN00037: 37 0.614602 0.793001 0.00000000 :BAN00038: 38 0.626742 0.816540 0.00000000 :BAN00039: 39 0.691354 0.863261 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3536 1.2645 1.2169 2.3926 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.618191 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782474 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619163 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131015 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525473383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443711542 Ry :2S 001: 2S -59.370385149 Ry :2PP001: 2P* -51.072360059 Ry :2P 001: 2P -50.154957065 Ry :3S 001: 3S -6.037902661 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.556 0.000 0.000 548.556 :1S 002: 1S -860.283060426 Ry :2S 002: 2S -108.414993553 Ry :2PP002: 2P* -96.771605316 Ry :2P 002: 2P -94.084313140 Ry :3S 002: 3S -13.171727672 Ry :3PP002: 3P* -9.260674221 Ry :3P 002: 3P -8.891618296 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962203 0.000000 14883.125732 14889.087935 :RTO002: 2 39.157008 0.000000 34991.583914 35030.740921 :RTO003: 3 13.991777 0.000000 0.000000 13.991777 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555691 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486506 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191627 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487264 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191488 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000684 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000614 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000166 :DIS : CHARGE DISTANCE ( 0.0000684 for atom 1 spin 1) 0.0000488 :BIG check (qbig,qrms,qtot) 0.228D-04 0.381D-04 0.488D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88609 DISTAN 0.132D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.470D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.267D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.9934 Expected 0.0722 Next 0.0625 All 0.9899 :INFO : Bounds 0.524D-01 0.200D+00 0.160D+01 0.524D-01 :DIRM : MEMORY 8/8 RESCALE 4.011 RED 0.993 PRED 0.072 NEXT 0.063 :INFO : DMIXM and Projections 0.524D-01 0.625D-01 :DIRP : |BROYD|= 0.755D-04 |PRATT|= 0.793D-04 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.382D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191540 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.693 0.000 0.000 -145.693 partial forces :FOR003: 3.ATOM 16.392 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.693 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.392000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE164:164. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49996 *10**21 V / m**2 V20 TOT/SRF= 0.43298 -0.00895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24998 0.00000 0.00000 -0.24998 0.00000 0.00000 0.00000 -0.24998 0.00000 0.00000 -0.24998 0.00000 0.00000 0.00000 0.49996 0.00000 0.00000 0.49996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75418 *10**21 V / m**2 V20 TOT/SRF= -4.11724 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37709 0.00000 0.00000 2.37709 0.00000 0.00000 0.00000 2.37709 0.00000 0.00000 2.37709 0.00000 0.00000 0.00000 -4.75418 0.00000 0.00000 -4.75418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.389 0.000 0.000 -694.389 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.393 0.000 0.000 -16.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390176E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390176E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544913E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544913E-02 :DEN : DENSITY INTEGRALS = -5974.761737 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60061 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67542 v5,v5c,v5x 0.00275 0.67817 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503475 -3.5503475 -3.5423689 -3.5423689 -3.5407947 :EIG00006: -3.5389848 -2.9737040 -2.9733363 -2.1787615 -2.1787091 :EIG00011: -2.1781751 -2.1780205 -2.1772408 -2.1772408 -2.1771086 :EIG00016: -2.1771086 -2.1761199 -2.1760826 -0.4963173 -0.3971088 :EIG00021: -0.0042605 0.0928826 0.1390008 0.1390008 0.1748704 :EIG00026: 0.2346180 0.2346180 0.2748439 0.2943646 0.3495296 :EIG00031: 0.3574415 0.3574415 0.3964844 0.4764437 0.5780137 :EIG00036: 0.5780137 0.6146009 0.7296865 0.7630842 0.8250433 :EIG00041: 0.8250433 0.8258117 0.9270778 1.0974814 1.1368299 :EIG00046: 1.1368299 1.1624663 1.2066411 1.2195448 1.2195448 :EIG00051: 1.3338801 1.3739646 1.5009915 1.5082266 1.5082266 :EIG00056: 1.6336746 1.6336746 1.6419714 1.7083212 1.7083212 :EIG00061: 1.7564537 1.7744921 1.8146342 1.9697829 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125109 0.178415 2.00000000 :BAN00025: 25 0.140774 0.207492 2.00000000 :BAN00026: 26 0.182045 0.245725 2.00000000 :BAN00027: 27 0.209319 0.252055 2.00000000 :BAN00028: 28 0.217583 0.298577 2.00000000 :BAN00029: 29 0.223750 0.316707 2.00000000 :BAN00030: 30 0.232024 0.349530 1.95518740 :BAN00031: 31 0.288454 0.367095 1.88913384 :BAN00032: 32 0.288533 0.371123 1.86199992 :BAN00033: 33 0.323990 0.460640 0.18052342 :BAN00034: 34 0.324741 0.484737 0.11315541 :BAN00035: 35 0.404398 0.578014 0.00000000 :BAN00036: 36 0.404422 0.578143 0.00000000 :BAN00037: 37 0.614601 0.793000 0.00000000 :BAN00038: 38 0.626742 0.816540 0.00000000 :BAN00039: 39 0.691353 0.863260 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156376 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3536 1.2645 1.2169 2.3927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.615734 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782379 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131014 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525643158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443712648 Ry :2S 001: 2S -59.370384413 Ry :2PP001: 2P* -51.072359509 Ry :2P 001: 2P -50.154956499 Ry :3S 001: 3S -6.037902655 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.643 0.000 0.000 548.643 :1S 002: 1S -860.283073938 Ry :2S 002: 2S -108.415005727 Ry :2PP002: 2P* -96.771617733 Ry :2P 002: 2P -94.084325524 Ry :3S 002: 3S -13.171735756 Ry :3PP002: 3P* -9.260682228 Ry :3P 002: 3P -8.891626204 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962209 0.000000 14883.125246 14889.087455 :RTO002: 2 39.157082 0.000000 34991.583706 35030.740788 :RTO003: 3 13.991760 0.000000 0.000000 13.991760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555678 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191599 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191540 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000572 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0000740 for atom 1 spin 1) 0.0000486 :BIG check (qbig,qrms,qtot) 0.247D-04 0.386D-04 0.486D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88607 DISTAN 0.130D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.455D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.263D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 0.9771 Expected 0.0625 Next 0.0597 All 0.9697 :INFO : Bounds 0.541D-01 0.200D+00 0.168D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 3.973 RED 0.977 PRED 0.063 NEXT 0.060 :INFO : DMIXM and Projections 0.541D-01 0.597D-01 :DIRP : |BROYD|= 0.351D-04 |PRATT|= 0.798D-04 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.381D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487236 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191551 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.746 0.000 0.000 -145.746 partial forces :FOR003: 3.ATOM 16.393 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.746 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.393000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE165:165. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.50031 *10**21 V / m**2 V20 TOT/SRF= 0.43329 -0.00894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25016 0.00000 0.00000 -0.25016 0.00000 0.00000 0.00000 -0.25016 0.00000 0.00000 -0.25016 0.00000 0.00000 0.00000 0.50031 0.00000 0.00000 0.50031 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75338 *10**21 V / m**2 V20 TOT/SRF= -4.11654 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37669 0.00000 0.00000 2.37669 0.00000 0.00000 0.00000 2.37669 0.00000 0.00000 2.37669 0.00000 0.00000 0.00000 -4.75338 0.00000 0.00000 -4.75338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.388 0.000 0.000 -694.388 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.398 0.000 0.000 -16.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390126E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390126E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544923E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544923E-02 :DEN : DENSITY INTEGRALS = -5974.761668 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60061 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67542 v5,v5c,v5x 0.00275 0.67817 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503465 -3.5503465 -3.5423679 -3.5423679 -3.5407967 :EIG00006: -3.5389867 -2.9737039 -2.9733362 -2.1787631 -2.1787107 :EIG00011: -2.1781767 -2.1780221 -2.1772424 -2.1772424 -2.1771102 :EIG00016: -2.1771102 -2.1761215 -2.1760841 -0.4963171 -0.3971090 :EIG00021: -0.0042605 0.0928840 0.1390006 0.1390006 0.1748721 :EIG00026: 0.2346179 0.2346179 0.2748426 0.2943633 0.3495311 :EIG00031: 0.3574413 0.3574413 0.3964859 0.4764434 0.5780131 :EIG00036: 0.5780131 0.6146009 0.7296873 0.7630834 0.8250435 :EIG00041: 0.8250435 0.8258108 0.9270776 1.0974808 1.1368300 :EIG00046: 1.1368300 1.1624655 1.2066404 1.2195445 1.2195445 :EIG00051: 1.3338797 1.3739646 1.5009921 1.5082264 1.5082264 :EIG00056: 1.6336745 1.6336745 1.6419724 1.7083216 1.7083216 :EIG00061: 1.7564528 1.7744919 1.8146343 1.9697824 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125110 0.178415 2.00000000 :BAN00025: 25 0.140773 0.207491 2.00000000 :BAN00026: 26 0.182045 0.245725 2.00000000 :BAN00027: 27 0.209320 0.252056 2.00000000 :BAN00028: 28 0.217583 0.298576 2.00000000 :BAN00029: 29 0.223750 0.316706 2.00000000 :BAN00030: 30 0.232025 0.349532 1.95519057 :BAN00031: 31 0.288454 0.367095 1.88912422 :BAN00032: 32 0.288534 0.371123 1.86199787 :BAN00033: 33 0.323990 0.460639 0.18053095 :BAN00034: 34 0.324740 0.484737 0.11315639 :BAN00035: 35 0.404398 0.578013 0.00000000 :BAN00036: 36 0.404421 0.578143 0.00000000 :BAN00037: 37 0.614601 0.793000 0.00000000 :BAN00038: 38 0.626741 0.816540 0.00000000 :BAN00039: 39 0.691353 0.863261 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156373 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3536 1.2645 1.2169 2.3927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.614855 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849372 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782356 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131013 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525669776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443709878 Ry :2S 001: 2S -59.370383137 Ry :2PP001: 2P* -51.072358032 Ry :2P 001: 2P -50.154955039 Ry :3S 001: 3S -6.037902690 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.649 0.000 0.000 548.649 :1S 002: 1S -860.283076583 Ry :2S 002: 2S -108.415008077 Ry :2PP002: 2P* -96.771620127 Ry :2P 002: 2P -94.084327913 Ry :3S 002: 3S -13.171737426 Ry :3PP002: 3P* -9.260683880 Ry :3P 002: 3P -8.891627837 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962200 0.000000 14883.125072 14889.087272 :RTO002: 2 39.157088 0.000000 34991.583585 35030.740674 :RTO003: 3 13.991759 0.000000 0.000000 13.991759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191607 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533102 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487236 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191551 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000557 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0000733 for atom 1 spin 1) 0.0000479 :BIG check (qbig,qrms,qtot) 0.244D-04 0.381D-04 0.479D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.128D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.449D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.557D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.259D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 0.9852 Expected 0.0597 Next 0.0565 All 0.9851 :INFO : Bounds 0.549D-01 0.200D+00 0.177D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 3.935 RED 0.985 PRED 0.060 NEXT 0.057 :INFO : DMIXM and Projections 0.549D-01 0.565D-01 :DIRP : |BROYD|= 0.563D-04 |PRATT|= 0.791D-04 ANGLE= 56.2 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.381D-03 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533189 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191564 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.739 0.000 0.000 -145.739 partial forces :FOR003: 3.ATOM 16.398 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.739 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.739000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.398000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE166:166. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.50091 *10**21 V / m**2 V20 TOT/SRF= 0.43380 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25046 0.00000 0.00000 -0.25046 0.00000 0.00000 0.00000 -0.25046 0.00000 0.00000 -0.25046 0.00000 0.00000 0.00000 0.50091 0.00000 0.00000 0.50091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75213 *10**21 V / m**2 V20 TOT/SRF= -4.11547 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37607 0.00000 0.00000 2.37607 0.00000 0.00000 0.00000 2.37607 0.00000 0.00000 2.37607 0.00000 0.00000 0.00000 -4.75213 0.00000 0.00000 -4.75213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.376 0.000 0.000 -694.376 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.406 0.000 0.000 -16.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390077E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390077E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058348E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544943E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544943E-02 :DEN : DENSITY INTEGRALS = -5974.761632 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60060 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503451 -3.5503451 -3.5423664 -3.5423664 -3.5407998 :EIG00006: -3.5389898 -2.9737042 -2.9733365 -2.1787647 -2.1787123 :EIG00011: -2.1781783 -2.1780237 -2.1772440 -2.1772440 -2.1771118 :EIG00016: -2.1771118 -2.1761231 -2.1760857 -0.4963166 -0.3971091 :EIG00021: -0.0042603 0.0928864 0.1390005 0.1390005 0.1748748 :EIG00026: 0.2346179 0.2346179 0.2748406 0.2943612 0.3495334 :EIG00031: 0.3574411 0.3574411 0.3964881 0.4764430 0.5780121 :EIG00036: 0.5780121 0.6146011 0.7296888 0.7630822 0.8250437 :EIG00041: 0.8250437 0.8258094 0.9270774 1.0974795 1.1368300 :EIG00046: 1.1368300 1.1624642 1.2066394 1.2195441 1.2195441 :EIG00051: 1.3338792 1.3739647 1.5009930 1.5082261 1.5082261 :EIG00056: 1.6336744 1.6336744 1.6419743 1.7083222 1.7083222 :EIG00061: 1.7564512 1.7744918 1.8146344 1.9697813 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125111 0.178415 2.00000000 :BAN00025: 25 0.140773 0.207491 2.00000000 :BAN00026: 26 0.182046 0.245725 2.00000000 :BAN00027: 27 0.209323 0.252057 2.00000000 :BAN00028: 28 0.217583 0.298575 2.00000000 :BAN00029: 29 0.223750 0.316705 2.00000000 :BAN00030: 30 0.232026 0.349534 1.95519539 :BAN00031: 31 0.288454 0.367095 1.88910956 :BAN00032: 32 0.288534 0.371123 1.86199443 :BAN00033: 33 0.323989 0.460639 0.18054279 :BAN00034: 34 0.324740 0.484737 0.11315783 :BAN00035: 35 0.404397 0.578012 0.00000000 :BAN00036: 36 0.404421 0.578142 0.00000000 :BAN00037: 37 0.614601 0.793000 0.00000000 :BAN00038: 38 0.626740 0.816541 0.00000000 :BAN00039: 39 0.691352 0.863262 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3536 1.2644 1.2169 2.3927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.613517 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782328 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131012 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525695383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443704176 Ry :2S 001: 2S -59.370380713 Ry :2PP001: 2P* -51.072355178 Ry :2P 001: 2P -50.154952224 Ry :3S 001: 3S -6.037902875 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.654 0.000 0.000 548.654 :1S 002: 1S -860.283079245 Ry :2S 002: 2S -108.415010395 Ry :2PP002: 2P* -96.771622490 Ry :2P 002: 2P -94.084330270 Ry :3S 002: 3S -13.171739184 Ry :3PP002: 3P* -9.260685619 Ry :3P 002: 3P -8.891629559 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962183 0.000000 14883.124828 14889.087011 :RTO002: 2 39.157089 0.000000 34991.583395 35030.740484 :RTO003: 3 13.991760 0.000000 0.000000 13.991760 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555610 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486613 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191622 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533189 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191564 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000740 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000537 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0000740 for atom 1 spin 1) 0.0000474 :BIG check (qbig,qrms,qtot) 0.247D-04 0.378D-04 0.474D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.558D+00 :INFO : Block 3 0.154D+01 :INFO : Block 4 0.256D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.9736 Expected 0.0565 Next 0.0573 All 0.9746 :INFO : Bounds 0.563D-01 0.200D+00 0.175D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 3.902 RED 0.974 PRED 0.057 NEXT 0.057 :INFO : DMIXM and Projections 0.563D-01 0.573D-01 :DIRP : |BROYD|= 0.114D-04 |PRATT|= 0.783D-04 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.432D-04 |PRATT|= 0.381D-03 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554614 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487223 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191569 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.722 0.000 0.000 -145.722 partial forces :FOR003: 3.ATOM 16.406 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.722 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.722000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.406000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE167:167. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.50130 *10**21 V / m**2 V20 TOT/SRF= 0.43413 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25065 0.00000 0.00000 -0.25065 0.00000 0.00000 0.00000 -0.25065 0.00000 0.00000 -0.25065 0.00000 0.00000 0.00000 0.50130 0.00000 0.00000 0.50130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75198 *10**21 V / m**2 V20 TOT/SRF= -4.11533 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37599 0.00000 0.00000 2.37599 0.00000 0.00000 0.00000 2.37599 0.00000 0.00000 2.37599 0.00000 0.00000 0.00000 -4.75198 0.00000 0.00000 -4.75198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.407 0.000 0.000 -694.407 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.404 0.000 0.000 -16.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390109E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390109E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058404E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058404E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544948E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544948E-02 :DEN : DENSITY INTEGRALS = -5974.761630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60060 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503445 -3.5503445 -3.5423659 -3.5423659 -3.5408012 :EIG00006: -3.5389912 -2.9737041 -2.9733364 -2.1787648 -2.1787124 :EIG00011: -2.1781784 -2.1780238 -2.1772441 -2.1772441 -2.1771120 :EIG00016: -2.1771120 -2.1761232 -2.1760859 -0.4963167 -0.3971093 :EIG00021: -0.0042602 0.0928867 0.1390001 0.1390001 0.1748754 :EIG00026: 0.2346176 0.2346176 0.2748399 0.2943603 0.3495341 :EIG00031: 0.3574407 0.3574407 0.3964888 0.4764431 0.5780118 :EIG00036: 0.5780118 0.6146010 0.7296889 0.7630818 0.8250439 :EIG00041: 0.8250439 0.8258089 0.9270773 1.0974797 1.1368300 :EIG00046: 1.1368300 1.1624641 1.2066395 1.2195441 1.2195441 :EIG00051: 1.3338793 1.3739646 1.5009931 1.5082262 1.5082262 :EIG00056: 1.6336745 1.6336745 1.6419740 1.7083222 1.7083222 :EIG00061: 1.7564509 1.7744914 1.8146346 1.9697815 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125112 0.178415 2.00000000 :BAN00025: 25 0.140773 0.207490 2.00000000 :BAN00026: 26 0.182046 0.245725 2.00000000 :BAN00027: 27 0.209323 0.252057 2.00000000 :BAN00028: 28 0.217583 0.298574 2.00000000 :BAN00029: 29 0.223750 0.316704 2.00000000 :BAN00030: 30 0.232026 0.349535 1.95519706 :BAN00031: 31 0.288453 0.367094 1.88910420 :BAN00032: 32 0.288534 0.371123 1.86199407 :BAN00033: 33 0.323989 0.460639 0.18054644 :BAN00034: 34 0.324739 0.484737 0.11315823 :BAN00035: 35 0.404397 0.578012 0.00000000 :BAN00036: 36 0.404421 0.578142 0.00000000 :BAN00037: 37 0.614601 0.793000 0.00000000 :BAN00038: 38 0.626740 0.816541 0.00000000 :BAN00039: 39 0.691352 0.863262 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3536 1.2644 1.2169 2.3927 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.612927 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4608 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782322 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131012 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525702754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443703561 Ry :2S 001: 2S -59.370380409 Ry :2PP001: 2P* -51.072354832 Ry :2P 001: 2P -50.154951881 Ry :3S 001: 3S -6.037902966 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.673 0.000 0.000 548.673 :1S 002: 1S -860.283079282 Ry :2S 002: 2S -108.415010398 Ry :2PP002: 2P* -96.771622494 Ry :2P 002: 2P -94.084330274 Ry :3S 002: 3S -13.171739312 Ry :3PP002: 3P* -9.260685750 Ry :3P 002: 3P -8.891629692 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962184 0.000000 14883.124804 14889.086988 :RTO002: 2 39.157093 0.000000 34991.583378 35030.740471 :RTO003: 3 13.991759 0.000000 0.000000 13.991759 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191618 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554614 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487223 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191569 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000749 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0000749 for atom 1 spin 1) 0.0000475 :BIG check (qbig,qrms,qtot) 0.250D-04 0.380D-04 0.475D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.124D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.434D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.207D+01 :INFO : Block 4 0.297D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9921 Expected 0.0573 Next 0.3484 All 0.9921 :INFO : Bounds 0.568D-01 0.200D+00 0.287D+00 0.568D-01 :DIRM : MEMORY 8/8 RESCALE 4.361 RED 0.992 PRED 0.057 NEXT 0.348 :INFO : DMIXM and Projections 0.568D-01 0.348D+00 :DIRP : |BROYD|= 0.128D-02 |PRATT|= 0.875D-04 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.498D-02 |PRATT|= 0.383D-03 ANGLE= 24.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554084 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487050 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192091 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.734 0.000 0.000 -145.734 partial forces :FOR003: 3.ATOM 16.404 0.000 0.000 -16.404 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 -145.734 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.404 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 -145.734000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.404000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE168:168. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.53229 *10**21 V / m**2 V20 TOT/SRF= 0.46097 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26614 0.00000 0.00000 -0.26614 0.00000 0.00000 0.00000 -0.26614 0.00000 0.00000 -0.26614 0.00000 0.00000 0.00000 0.53229 0.00000 0.00000 0.53229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.72902 *10**21 V / m**2 V20 TOT/SRF= -4.09545 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36451 0.00000 0.00000 2.36451 0.00000 0.00000 0.00000 2.36451 0.00000 0.00000 2.36451 0.00000 0.00000 0.00000 -4.72902 0.00000 0.00000 -4.72902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.515 0.000 0.000 -696.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.374 0.000 0.000 -16.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391204E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060829E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060829E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545651E-02 :DEN : DENSITY INTEGRALS = -5974.761671 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54073 -0.46609 v5,v5c,v5x -1.36816 -0.60051 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502787 -3.5502787 -3.5422998 -3.5422998 -3.5409176 :EIG00006: -3.5391078 -2.9736913 -2.9733236 -2.1787879 -2.1787355 :EIG00011: -2.1782014 -2.1780468 -2.1772667 -2.1772667 -2.1771346 :EIG00016: -2.1771346 -2.1761459 -2.1761086 -0.4963272 -0.3971251 :EIG00021: -0.0042568 0.0929338 0.1389733 0.1389733 0.1749472 :EIG00026: 0.2345981 0.2345981 0.2747780 0.2942826 0.3496153 :EIG00031: 0.3574199 0.3574199 0.3965727 0.4764469 0.5779902 :EIG00036: 0.5779902 0.6145957 0.7297129 0.7630453 0.8250587 :EIG00041: 0.8250587 0.8257639 0.9270704 1.0974837 1.1368256 :EIG00046: 1.1368256 1.1624496 1.2066348 1.2195397 1.2195397 :EIG00051: 1.3338787 1.3739540 1.5010100 1.5082317 1.5082317 :EIG00056: 1.6336783 1.6336783 1.6419666 1.7083275 1.7083275 :EIG00061: 1.7564183 1.7744593 1.8146540 1.9697822 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125138 0.178403 2.00000000 :BAN00025: 25 0.140750 0.207474 2.00000000 :BAN00026: 26 0.182046 0.245702 2.00000000 :BAN00027: 27 0.209377 0.252090 2.00000000 :BAN00028: 28 0.217567 0.298513 2.00000000 :BAN00029: 29 0.223729 0.316652 2.00000000 :BAN00030: 30 0.232039 0.349616 1.95537049 :BAN00031: 31 0.288439 0.367076 1.88857738 :BAN00032: 32 0.288540 0.371105 1.86192549 :BAN00033: 33 0.323955 0.460628 0.18091814 :BAN00034: 34 0.324706 0.484749 0.11320850 :BAN00035: 35 0.404388 0.577990 0.00000000 :BAN00036: 36 0.404411 0.578120 0.00000000 :BAN00037: 37 0.614596 0.792994 0.00000000 :BAN00038: 38 0.626736 0.816549 0.00000000 :BAN00039: 39 0.691342 0.863263 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156341 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2277 0.0302 2.1446 4.3348 0.0000 1.3540 1.2638 1.2166 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1356 6.1572 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.558221 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6053 0.1383 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.781360 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1603 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526143094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5385414632 = 26.1646248948 sum_i Sigma_oo(i)*n(i)/2= 81.8125218861 *n/2= 81.8553759686 :EORB -0.634563023724 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443630540 Ry :2S 001: 2S -59.370331304 Ry :2PP001: 2P* -51.072302131 Ry :2P 001: 2P -50.154899500 Ry :3S 001: 3S -6.037896889 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.061 0.000 0.000 550.061 :1S 002: 1S -860.283093942 Ry :2S 002: 2S -108.415024232 Ry :2PP002: 2P* -96.771635967 Ry :2P 002: 2P -94.084343799 Ry :3S 002: 3S -13.171763061 Ry :3PP002: 3P* -9.260709350 Ry :3P 002: 3P -8.891653362 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962160 0.000000 14883.119375 14889.081535 :RTO002: 2 39.157364 0.000000 34991.579174 35030.736538 :RTO003: 3 13.991713 0.000000 0.000000 13.991713 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487071 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191516 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554084 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487050 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192091 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DIS : CHARGE DISTANCE ( 0.0001668 for atom 1 spin 1) 0.0000785 :BIG check (qbig,qrms,qtot) 0.556D-04 0.712D-04 0.785D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88572 DISTAN 0.816D-03 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.122D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.190D+01 :INFO : Block 4 0.248D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.5059 Expected 0.3484 Next 0.9344 All 0.3077 :INFO : Bounds 0.114D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.052 RED 0.506 PRED 0.348 NEXT 0.934 :INFO : DMIXM and Projections 0.107D+00 0.934D+00 :DIRP : |BROYD|= 0.229D-03 |PRATT|= 0.101D-03 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.508D-03 |PRATT|= 0.221D-03 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554309 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191996 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275100 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.454 0.000 0.000 -146.454 partial forces :FOR003: 3.ATOM 16.374 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.454 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.454000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.374000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE169:169. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.53360 *10**21 V / m**2 V20 TOT/SRF= 0.46211 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26680 0.00000 0.00000 -0.26680 0.00000 0.00000 0.00000 -0.26680 0.00000 0.00000 -0.26680 0.00000 0.00000 0.00000 0.53360 0.00000 0.00000 0.53360 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73387 *10**21 V / m**2 V20 TOT/SRF= -4.09965 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36693 0.00000 0.00000 2.36693 0.00000 0.00000 0.00000 2.36693 0.00000 0.00000 2.36693 0.00000 0.00000 0.00000 -4.73387 0.00000 0.00000 -4.73387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.236 0.000 0.000 -696.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.367 0.000 0.000 -16.367 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061034E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545769E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545769E-02 :DEN : DENSITY INTEGRALS = -5974.762713 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36815 -0.60051 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67542 v5,v5c,v5x 0.00277 0.67819 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502649 -3.5502649 -3.5422860 -3.5422860 -3.5409028 :EIG00006: -3.5390930 -2.9737017 -2.9733340 -2.1787803 -2.1787278 :EIG00011: -2.1781936 -2.1780390 -2.1772590 -2.1772590 -2.1771268 :EIG00016: -2.1771268 -2.1761384 -2.1761010 -0.4963244 -0.3971224 :EIG00021: -0.0042557 0.0929397 0.1389827 0.1389827 0.1749585 :EIG00026: 0.2346049 0.2346049 0.2747875 0.2942945 0.3496273 :EIG00031: 0.3574292 0.3574292 0.3965859 0.4764484 0.5779961 :EIG00036: 0.5779961 0.6145970 0.7297176 0.7630488 0.8250591 :EIG00041: 0.8250591 0.8257670 0.9270710 1.0974811 1.1368257 :EIG00046: 1.1368257 1.1624512 1.2066353 1.2195409 1.2195409 :EIG00051: 1.3338804 1.3739563 1.5010093 1.5082323 1.5082323 :EIG00056: 1.6336783 1.6336783 1.6419690 1.7083297 1.7083297 :EIG00061: 1.7564196 1.7744621 1.8146570 1.9697801 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125143 0.178407 2.00000000 :BAN00025: 25 0.140756 0.207482 2.00000000 :BAN00026: 26 0.182053 0.245711 2.00000000 :BAN00027: 27 0.209388 0.252102 2.00000000 :BAN00028: 28 0.217577 0.298525 2.00000000 :BAN00029: 29 0.223737 0.316661 2.00000000 :BAN00030: 30 0.232042 0.349628 1.95537899 :BAN00031: 31 0.288450 0.367084 1.88856125 :BAN00032: 32 0.288552 0.371114 1.86191651 :BAN00033: 33 0.323969 0.460634 0.18092425 :BAN00034: 34 0.324720 0.484753 0.11321900 :BAN00035: 35 0.404398 0.577996 0.00000000 :BAN00036: 36 0.404422 0.578126 0.00000000 :BAN00037: 37 0.614597 0.792996 0.00000000 :BAN00038: 38 0.626737 0.816552 0.00000000 :BAN00039: 39 0.691345 0.863265 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84251 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43086 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2263 0.0302 2.1447 4.3349 0.0000 1.3559 1.2639 1.2164 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1559 0.2694 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.529026 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778598 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619343 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130916 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523650545 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443626051 Ry :2S 001: 2S -59.370322075 Ry :2PP001: 2P* -51.072293585 Ry :2P 001: 2P -50.154890894 Ry :3S 001: 3S -6.037882530 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.887 0.000 0.000 549.887 :1S 002: 1S -860.283082007 Ry :2S 002: 2S -108.415013084 Ry :2PP002: 2P* -96.771624707 Ry :2P 002: 2P -94.084332554 Ry :3S 002: 3S -13.171754826 Ry :3PP002: 3P* -9.260701213 Ry :3P 002: 3P -8.891645322 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962704 0.000000 14883.120348 14889.083052 :RTO002: 2 39.160471 0.000000 34991.579816 35030.740287 :RTO003: 3 13.991829 0.000000 0.000000 13.991829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509942 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1543520 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193433 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554309 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191996 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007446 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004976 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001392 :DIS : CHARGE DISTANCE ( 0.0007446 for atom 1 spin 1) 0.0004604 :BIG check (qbig,qrms,qtot) 0.248D-03 0.370D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88577 DISTAN 0.215D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.672D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.166D+01 :INFO : Block 4 0.236D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 4.3295 Expected 0.9344 Next 0.1579 All 5.0721 :INFO : Bounds 0.535D-01 0.200D+00 0.633D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 4.329 PRED 0.934 NEXT 0.158 :INFO : DMIXM and Projections 0.535D-01 0.158D+00 :DIRP : |BROYD|= 0.260D-03 |PRATT|= 0.132D-03 ANGLE= 69.1 DEGREES :DIRB : |BROYD|= 0.717D-03 |PRATT|= 0.561D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533412 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277146 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.349 0.000 0.000 -146.349 partial forces :FOR003: 3.ATOM 16.367 0.000 0.000 -16.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.349 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.367 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.349000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.367000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE170:170. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.52934 *10**21 V / m**2 V20 TOT/SRF= 0.45842 -0.00871 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26467 0.00000 0.00000 -0.26467 0.00000 0.00000 0.00000 -0.26467 0.00000 0.00000 -0.26467 0.00000 0.00000 0.00000 0.52934 0.00000 0.00000 0.52934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73206 *10**21 V / m**2 V20 TOT/SRF= -4.09808 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36603 0.00000 0.00000 2.36603 0.00000 0.00000 0.00000 2.36603 0.00000 0.00000 2.36603 0.00000 0.00000 0.00000 -4.73206 0.00000 0.00000 -4.73206 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.104 0.000 0.000 -696.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.391 0.000 0.000 -16.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391045E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391045E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060154E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060154E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545670E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545670E-02 :DEN : DENSITY INTEGRALS = -5974.762082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36817 -0.60052 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67818 -0.67542 v5,v5c,v5x 0.00277 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502885 -3.5502885 -3.5423097 -3.5423097 -3.5409114 :EIG00006: -3.5391016 -2.9736936 -2.9733260 -2.1787744 -2.1787220 :EIG00011: -2.1781879 -2.1780333 -2.1772529 -2.1772529 -2.1771207 :EIG00016: -2.1771207 -2.1761319 -2.1760945 -0.4963236 -0.3971205 :EIG00021: -0.0042573 0.0929286 0.1389751 0.1389751 0.1749384 :EIG00026: 0.2346004 0.2346004 0.2747812 0.2942871 0.3496045 :EIG00031: 0.3574201 0.3574201 0.3965619 0.4764471 0.5779922 :EIG00036: 0.5779922 0.6145976 0.7297104 0.7630478 0.8250571 :EIG00041: 0.8250571 0.8257688 0.9270712 1.0974821 1.1368262 :EIG00046: 1.1368262 1.1624501 1.2066356 1.2195407 1.2195407 :EIG00051: 1.3338793 1.3739566 1.5010085 1.5082316 1.5082316 :EIG00056: 1.6336776 1.6336776 1.6419679 1.7083262 1.7083262 :EIG00061: 1.7564210 1.7744630 1.8146514 1.9697813 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178405 2.00000000 :BAN00025: 25 0.140752 0.207474 2.00000000 :BAN00026: 26 0.182046 0.245705 2.00000000 :BAN00027: 27 0.209370 0.252085 2.00000000 :BAN00028: 28 0.217566 0.298515 2.00000000 :BAN00029: 29 0.223729 0.316655 2.00000000 :BAN00030: 30 0.232038 0.349605 1.95535119 :BAN00031: 31 0.288437 0.367076 1.88863293 :BAN00032: 32 0.288537 0.371105 1.86193415 :BAN00033: 33 0.323955 0.460628 0.18088112 :BAN00034: 34 0.324706 0.484748 0.11320061 :BAN00035: 35 0.404386 0.577992 0.00000000 :BAN00036: 36 0.404409 0.578123 0.00000000 :BAN00037: 37 0.614598 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816548 0.00000000 :BAN00039: 39 0.691342 0.863263 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2264 0.0302 2.1447 4.3349 0.0000 1.3559 1.2639 1.2164 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1560 0.2694 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.533189 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778384 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1869 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130914 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523929659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443662416 Ry :2S 001: 2S -59.370350858 Ry :2PP001: 2P* -51.072323364 Ry :2P 001: 2P -50.154920582 Ry :3S 001: 3S -6.037901664 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.807 0.000 0.000 549.807 :1S 002: 1S -860.283068831 Ry :2S 002: 2S -108.415002911 Ry :2PP002: 2P* -96.771614010 Ry :2P 002: 2P -94.084321926 Ry :3S 002: 3S -13.171748623 Ry :3PP002: 3P* -9.260694991 Ry :3P 002: 3P -8.891639135 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962744 0.000000 14883.119857 14889.082601 :RTO002: 2 39.160350 0.000000 34991.579197 35030.739547 :RTO003: 3 13.991782 0.000000 0.000000 13.991782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1544592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533412 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006535 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004473 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001237 :DIS : CHARGE DISTANCE ( 0.0006535 for atom 1 spin 1) 0.0004081 :BIG check (qbig,qrms,qtot) 0.218D-03 0.327D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88576 DISTAN 0.201D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.593D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.226D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.9092 Expected 0.1579 Next 0.1535 All 0.8849 :INFO : Bounds 0.605D-01 0.200D+00 0.651D+00 0.605D-01 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 0.909 PRED 0.158 NEXT 0.154 :INFO : DMIXM and Projections 0.605D-01 0.154D+00 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.137D-03 ANGLE= 61.7 DEGREES :DIRB : |BROYD|= 0.576D-03 |PRATT|= 0.560D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533517 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487248 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192056 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.297 0.000 0.000 -146.297 partial forces :FOR003: 3.ATOM 16.391 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.297 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.297000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.391000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE171:171. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.52778 *10**21 V / m**2 V20 TOT/SRF= 0.45707 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26389 0.00000 0.00000 -0.26389 0.00000 0.00000 0.00000 -0.26389 0.00000 0.00000 -0.26389 0.00000 0.00000 0.00000 0.52778 0.00000 0.00000 0.52778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73119 *10**21 V / m**2 V20 TOT/SRF= -4.09733 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36559 0.00000 0.00000 2.36559 0.00000 0.00000 0.00000 2.36559 0.00000 0.00000 2.36559 0.00000 0.00000 0.00000 -4.73119 0.00000 0.00000 -4.73119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.189 0.000 0.000 -696.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.386 0.000 0.000 -16.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390585E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390585E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545579E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545579E-02 :DEN : DENSITY INTEGRALS = -5974.761589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36818 -0.60053 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67818 -0.67542 v5,v5c,v5x 0.00277 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503059 -3.5503059 -3.5423272 -3.5423272 -3.5409228 :EIG00006: -3.5391131 -2.9736878 -2.9733201 -2.1787703 -2.1787179 :EIG00011: -2.1781838 -2.1780292 -2.1772489 -2.1772489 -2.1771167 :EIG00016: -2.1771167 -2.1761278 -2.1760904 -0.4963245 -0.3971201 :EIG00021: -0.0042584 0.0929193 0.1389669 0.1389669 0.1749227 :EIG00026: 0.2345952 0.2345952 0.2747743 0.2942778 0.3495879 :EIG00031: 0.3574112 0.3574112 0.3965443 0.4764470 0.5779888 :EIG00036: 0.5779888 0.6145975 0.7297039 0.7630464 0.8250564 :EIG00041: 0.8250564 0.8257689 0.9270711 1.0974852 1.1368261 :EIG00046: 1.1368261 1.1624504 1.2066372 1.2195409 1.2195409 :EIG00051: 1.3338791 1.3739559 1.5010079 1.5082320 1.5082320 :EIG00056: 1.6336778 1.6336778 1.6419639 1.7083229 1.7083229 :EIG00061: 1.7564220 1.7744615 1.8146481 1.9697840 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125129 0.178403 2.00000000 :BAN00025: 25 0.140748 0.207468 2.00000000 :BAN00026: 26 0.182040 0.245698 2.00000000 :BAN00027: 27 0.209356 0.252070 2.00000000 :BAN00028: 28 0.217556 0.298505 2.00000000 :BAN00029: 29 0.223719 0.316648 2.00000000 :BAN00030: 30 0.232034 0.349589 1.95533337 :BAN00031: 31 0.288425 0.367067 1.88867564 :BAN00032: 32 0.288523 0.371097 1.86194908 :BAN00033: 33 0.323942 0.460622 0.18085541 :BAN00034: 34 0.324693 0.484744 0.11318650 :BAN00035: 35 0.404375 0.577989 0.00000000 :BAN00036: 36 0.404399 0.578119 0.00000000 :BAN00037: 37 0.614597 0.792995 0.00000000 :BAN00038: 38 0.626736 0.816545 0.00000000 :BAN00039: 39 0.691339 0.863260 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84248 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155363 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3559 1.2640 1.2164 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1561 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534680 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778247 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619312 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130912 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524208051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443680148 Ry :2S 001: 2S -59.370368512 Ry :2PP001: 2P* -51.072341040 Ry :2P 001: 2P -50.154938255 Ry :3S 001: 3S -6.037917397 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.845 0.000 0.000 549.845 :1S 002: 1S -860.283062385 Ry :2S 002: 2S -108.414997460 Ry :2PP002: 2P* -96.771608397 Ry :2P 002: 2P -94.084316335 Ry :3S 002: 3S -13.171744436 Ry :3PP002: 3P* -9.260690811 Ry :3P 002: 3P -8.891634973 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962797 0.000000 14883.119769 14889.082566 :RTO002: 2 39.160280 0.000000 34991.579082 35030.739362 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508074 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193120 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533517 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487248 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192056 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001076 :DIS : CHARGE DISTANCE ( 0.0005796 for atom 1 spin 1) 0.0003654 :BIG check (qbig,qrms,qtot) 0.193D-03 0.293D-03 0.365D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88577 DISTAN 0.190D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.528D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.217D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.9180 Expected 0.1535 Next 0.1665 All 0.8935 :INFO : Bounds 0.677D-01 0.200D+00 0.601D+00 0.677D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 0.918 PRED 0.154 NEXT 0.167 :INFO : DMIXM and Projections 0.677D-01 0.167D+00 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.143D-03 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.560D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533527 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487258 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277188 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.344 0.000 0.000 -146.344 partial forces :FOR003: 3.ATOM 16.386 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.344 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.344000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.386000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE172:172. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.52806 *10**21 V / m**2 V20 TOT/SRF= 0.45731 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26403 0.00000 0.00000 -0.26403 0.00000 0.00000 0.00000 -0.26403 0.00000 0.00000 -0.26403 0.00000 0.00000 0.00000 0.52806 0.00000 0.00000 0.52806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73204 *10**21 V / m**2 V20 TOT/SRF= -4.09807 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36602 0.00000 0.00000 2.36602 0.00000 0.00000 0.00000 2.36602 0.00000 0.00000 2.36602 0.00000 0.00000 0.00000 -4.73204 0.00000 0.00000 -4.73204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.347 0.000 0.000 -696.347 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.363 0.000 0.000 -16.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390701E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390701E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545512E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545512E-02 :DEN : DENSITY INTEGRALS = -5974.761301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54075 -0.46609 v5,v5c,v5x -1.36819 -0.60054 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503129 -3.5503129 -3.5423342 -3.5423342 -3.5409288 :EIG00006: -3.5391190 -2.9736857 -2.9733180 -2.1787699 -2.1787175 :EIG00011: -2.1781834 -2.1780288 -2.1772487 -2.1772487 -2.1771166 :EIG00016: -2.1771166 -2.1761278 -2.1760904 -0.4963263 -0.3971207 :EIG00021: -0.0042589 0.0929138 0.1389619 0.1389619 0.1749149 :EIG00026: 0.2345919 0.2345919 0.2747712 0.2942729 0.3495808 :EIG00031: 0.3574065 0.3574065 0.3965367 0.4764478 0.5779876 :EIG00036: 0.5779876 0.6145969 0.7296998 0.7630462 0.8250567 :EIG00041: 0.8250567 0.8257688 0.9270712 1.0974890 1.1368259 :EIG00046: 1.1368259 1.1624521 1.2066394 1.2195415 1.2195415 :EIG00051: 1.3338798 1.3739549 1.5010071 1.5082329 1.5082329 :EIG00056: 1.6336785 1.6336785 1.6419588 1.7083207 1.7083207 :EIG00061: 1.7564233 1.7744593 1.8146475 1.9697872 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125125 0.178402 2.00000000 :BAN00025: 25 0.140745 0.207465 2.00000000 :BAN00026: 26 0.182037 0.245694 2.00000000 :BAN00027: 27 0.209348 0.252063 2.00000000 :BAN00028: 28 0.217550 0.298499 2.00000000 :BAN00029: 29 0.223713 0.316645 2.00000000 :BAN00030: 30 0.232031 0.349582 1.95532801 :BAN00031: 31 0.288418 0.367063 1.88869766 :BAN00032: 32 0.288517 0.371092 1.86196285 :BAN00033: 33 0.323935 0.460620 0.18084792 :BAN00034: 34 0.324686 0.484743 0.11318232 :BAN00035: 35 0.404371 0.577988 0.00000000 :BAN00036: 36 0.404394 0.578118 0.00000000 :BAN00037: 37 0.614597 0.792995 0.00000000 :BAN00038: 38 0.626737 0.816543 0.00000000 :BAN00039: 39 0.691338 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155412 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3559 1.2640 1.2164 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1561 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534840 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778249 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619302 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524384586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443679007 Ry :2S 001: 2S -59.370371426 Ry :2PP001: 2P* -51.072343428 Ry :2P 001: 2P -50.154940692 Ry :3S 001: 3S -6.037924010 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.918 0.000 0.000 549.918 :1S 002: 1S -860.283066379 Ry :2S 002: 2S -108.415000198 Ry :2PP002: 2P* -96.771611400 Ry :2P 002: 2P -94.084319302 Ry :3S 002: 3S -13.171744202 Ry :3PP002: 3P* -9.260690589 Ry :3P 002: 3P -8.891634716 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962844 0.000000 14883.120106 14889.082950 :RTO002: 2 39.160278 0.000000 34991.579523 35030.739801 :RTO003: 3 13.991742 0.000000 0.000000 13.991742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507646 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533527 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487258 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003925 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000976 :DIS : CHARGE DISTANCE ( 0.0005460 for atom 1 spin 1) 0.0003454 :BIG check (qbig,qrms,qtot) 0.182D-03 0.277D-03 0.345D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.181D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.493D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.210D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.9443 Expected 0.1665 Next 0.1751 All 0.9347 :INFO : Bounds 0.724D-01 0.200D+00 0.571D+00 0.724D-01 :DIRM : MEMORY 8/8 RESCALE 3.867 RED 0.944 PRED 0.167 NEXT 0.175 :INFO : DMIXM and Projections 0.724D-01 0.175D+00 :DIRP : |BROYD|= 0.605D-04 |PRATT|= 0.145D-03 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.288D-03 |PRATT|= 0.559D-03 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533536 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553879 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192065 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277198 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.429 0.000 0.000 -146.429 partial forces :FOR003: 3.ATOM 16.363 0.000 0.000 -16.363 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 -146.429 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.363 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 -146.429000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.363000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE173:173. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.52774 *10**21 V / m**2 V20 TOT/SRF= 0.45704 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26387 0.00000 0.00000 -0.26387 0.00000 0.00000 0.00000 -0.26387 0.00000 0.00000 -0.26387 0.00000 0.00000 0.00000 0.52774 0.00000 0.00000 0.52774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73224 *10**21 V / m**2 V20 TOT/SRF= -4.09824 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36612 0.00000 0.00000 2.36612 0.00000 0.00000 0.00000 2.36612 0.00000 0.00000 2.36612 0.00000 0.00000 0.00000 -4.73224 0.00000 0.00000 -4.73224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.406 0.000 0.000 -696.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.356 0.000 0.000 -16.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545471E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545471E-02 :DEN : DENSITY INTEGRALS = -5974.760827 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54076 -0.46609 v5,v5c,v5x -1.36820 -0.60054 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503174 -3.5503174 -3.5423386 -3.5423386 -3.5409328 :EIG00006: -3.5391231 -2.9736827 -2.9733150 -2.1787730 -2.1787206 :EIG00011: -2.1781865 -2.1780319 -2.1772519 -2.1772519 -2.1771197 :EIG00016: -2.1771197 -2.1761309 -2.1760936 -0.4963279 -0.3971214 :EIG00021: -0.0042594 0.0929101 0.1389583 0.1389583 0.1749097 :EIG00026: 0.2345894 0.2345894 0.2747690 0.2942695 0.3495761 :EIG00031: 0.3574031 0.3574031 0.3965319 0.4764480 0.5779866 :EIG00036: 0.5779866 0.6145962 0.7296971 0.7630459 0.8250567 :EIG00041: 0.8250567 0.8257686 0.9270713 1.0974916 1.1368257 :EIG00046: 1.1368257 1.1624531 1.2066404 1.2195416 1.2195416 :EIG00051: 1.3338801 1.3739537 1.5010065 1.5082334 1.5082334 :EIG00056: 1.6336789 1.6336789 1.6419553 1.7083191 1.7083191 :EIG00061: 1.7564241 1.7744577 1.8146470 1.9697893 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125122 0.178401 2.00000000 :BAN00025: 25 0.140743 0.207463 2.00000000 :BAN00026: 26 0.182034 0.245691 2.00000000 :BAN00027: 27 0.209343 0.252058 2.00000000 :BAN00028: 28 0.217546 0.298495 2.00000000 :BAN00029: 29 0.223709 0.316642 2.00000000 :BAN00030: 30 0.232028 0.349577 1.95532212 :BAN00031: 31 0.288414 0.367059 1.88870075 :BAN00032: 32 0.288512 0.371089 1.86196390 :BAN00033: 33 0.323931 0.460618 0.18083683 :BAN00034: 34 0.324682 0.484742 0.11317640 :BAN00035: 35 0.404368 0.577987 0.00000000 :BAN00036: 36 0.404391 0.578117 0.00000000 :BAN00037: 37 0.614596 0.792995 0.00000000 :BAN00038: 38 0.626738 0.816542 0.00000000 :BAN00039: 39 0.691338 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155443 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3559 1.2640 1.2165 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1561 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534811 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849866 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778208 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619294 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524566105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443681763 Ry :2S 001: 2S -59.370373901 Ry :2PP001: 2P* -51.072345899 Ry :2P 001: 2P -50.154943164 Ry :3S 001: 3S -6.037928166 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.940 0.000 0.000 549.940 :1S 002: 1S -860.283076228 Ry :2S 002: 2S -108.415008647 Ry :2PP002: 2P* -96.771620154 Ry :2P 002: 2P -94.084328016 Ry :3S 002: 3S -13.171747641 Ry :3PP002: 3P* -9.260693980 Ry :3P 002: 3P -8.891638010 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962882 0.000000 14883.120048 14889.082930 :RTO002: 2 39.160292 0.000000 34991.579709 35030.740001 :RTO003: 3 13.991728 0.000000 0.000000 13.991728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546351 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491525 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192940 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533536 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553879 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192065 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005210 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003776 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000896 :DIS : CHARGE DISTANCE ( 0.0005210 for atom 1 spin 1) 0.0003294 :BIG check (qbig,qrms,qtot) 0.174D-03 0.265D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.175D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.469D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.204D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.9597 Expected 0.1751 Next 0.1842 All 0.9538 :INFO : Bounds 0.759D-01 0.200D+00 0.543D+00 0.759D-01 :DIRM : MEMORY 8/8 RESCALE 3.816 RED 0.960 PRED 0.175 NEXT 0.184 :INFO : DMIXM and Projections 0.759D-01 0.184D+00 :DIRP : |BROYD|= 0.589D-04 |PRATT|= 0.145D-03 ANGLE= 58.6 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.559D-03 ANGLE= 43.9 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553809 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487324 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192080 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277204 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.466 0.000 0.000 -146.466 partial forces :FOR003: 3.ATOM 16.356 0.000 0.000 -16.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.466 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.356 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.466000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.356000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE174:174. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.52721 *10**21 V / m**2 V20 TOT/SRF= 0.45657 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26360 0.00000 0.00000 -0.26360 0.00000 0.00000 0.00000 -0.26360 0.00000 0.00000 -0.26360 0.00000 0.00000 0.00000 0.52721 0.00000 0.00000 0.52721 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73204 *10**21 V / m**2 V20 TOT/SRF= -4.09807 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36602 0.00000 0.00000 2.36602 0.00000 0.00000 0.00000 2.36602 0.00000 0.00000 2.36602 0.00000 0.00000 0.00000 -4.73204 0.00000 0.00000 -4.73204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.395 0.000 0.000 -696.395 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.357 0.000 0.000 -16.357 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060021E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060021E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545444E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545444E-02 :DEN : DENSITY INTEGRALS = -5974.760395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36820 -0.60055 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503209 -3.5503209 -3.5423421 -3.5423421 -3.5409361 :EIG00006: -3.5391264 -2.9736804 -2.9733127 -2.1787764 -2.1787240 :EIG00011: -2.1781899 -2.1780353 -2.1772552 -2.1772552 -2.1771230 :EIG00016: -2.1771230 -2.1761342 -2.1760968 -0.4963287 -0.3971218 :EIG00021: -0.0042599 0.0929076 0.1389557 0.1389557 0.1749059 :EIG00026: 0.2345876 0.2345876 0.2747671 0.2942668 0.3495726 :EIG00031: 0.3574006 0.3574006 0.3965282 0.4764479 0.5779856 :EIG00036: 0.5779856 0.6145958 0.7296955 0.7630454 0.8250566 :EIG00041: 0.8250566 0.8257682 0.9270715 1.0974930 1.1368256 :EIG00046: 1.1368256 1.1624533 1.2066407 1.2195415 1.2195415 :EIG00051: 1.3338800 1.3739530 1.5010063 1.5082335 1.5082335 :EIG00056: 1.6336790 1.6336790 1.6419535 1.7083180 1.7083180 :EIG00061: 1.7564244 1.7744567 1.8146464 1.9697906 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125120 0.178400 2.00000000 :BAN00025: 25 0.140742 0.207461 2.00000000 :BAN00026: 26 0.182032 0.245689 2.00000000 :BAN00027: 27 0.209340 0.252055 2.00000000 :BAN00028: 28 0.217543 0.298492 2.00000000 :BAN00029: 29 0.223706 0.316640 2.00000000 :BAN00030: 30 0.232027 0.349573 1.95531919 :BAN00031: 31 0.288411 0.367057 1.88870737 :BAN00032: 32 0.288509 0.371086 1.86196763 :BAN00033: 33 0.323927 0.460616 0.18083239 :BAN00034: 34 0.324678 0.484741 0.11317343 :BAN00035: 35 0.404365 0.577986 0.00000000 :BAN00036: 36 0.404389 0.578116 0.00000000 :BAN00037: 37 0.614596 0.792995 0.00000000 :BAN00038: 38 0.626738 0.816541 0.00000000 :BAN00039: 39 0.691337 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3559 1.2640 1.2165 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1561 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534785 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778167 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619289 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524721428 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443683477 Ry :2S 001: 2S -59.370375543 Ry :2PP001: 2P* -51.072347509 Ry :2P 001: 2P -50.154944777 Ry :3S 001: 3S -6.037931504 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.929 0.000 0.000 549.929 :1S 002: 1S -860.283086008 Ry :2S 002: 2S -108.415017168 Ry :2PP002: 2P* -96.771628950 Ry :2P 002: 2P -94.084336776 Ry :3S 002: 3S -13.171751280 Ry :3PP002: 3P* -9.260697563 Ry :3P 002: 3P -8.891641493 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962907 0.000000 14883.119865 14889.082772 :RTO002: 2 39.160297 0.000000 34991.579774 35030.740072 :RTO003: 3 13.991717 0.000000 0.000000 13.991717 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546585 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491450 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192890 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553809 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487324 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192080 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000841 :DIS : CHARGE DISTANCE ( 0.0004999 for atom 1 spin 1) 0.0003160 :BIG check (qbig,qrms,qtot) 0.167D-03 0.255D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.451D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.605D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.199D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 0.9685 Expected 0.1842 Next 0.1905 All 0.9624 :INFO : Bounds 0.789D-01 0.200D+00 0.525D+00 0.789D-01 :DIRM : MEMORY 8/8 RESCALE 3.763 RED 0.968 PRED 0.184 NEXT 0.190 :INFO : DMIXM and Projections 0.789D-01 0.190D+00 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.145D-03 ANGLE= 123.3 DEGREES :DIRB : |BROYD|= 0.946D-04 |PRATT|= 0.558D-03 ANGLE= 133.2 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533524 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553845 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192085 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.466 0.000 0.000 -146.466 partial forces :FOR003: 3.ATOM 16.357 0.000 0.000 -16.357 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.466 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.357 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.466000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.357000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE175:175. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.52751 *10**21 V / m**2 V20 TOT/SRF= 0.45684 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26376 0.00000 0.00000 -0.26376 0.00000 0.00000 0.00000 -0.26376 0.00000 0.00000 -0.26376 0.00000 0.00000 0.00000 0.52751 0.00000 0.00000 0.52751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73209 *10**21 V / m**2 V20 TOT/SRF= -4.09811 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36605 0.00000 0.00000 2.36605 0.00000 0.00000 0.00000 2.36605 0.00000 0.00000 2.36605 0.00000 0.00000 0.00000 -4.73209 0.00000 0.00000 -4.73209 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.439 0.000 0.000 -696.439 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.355 0.000 0.000 -16.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390401E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390401E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060094E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545449E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545449E-02 :DEN : DENSITY INTEGRALS = -5974.760448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36820 -0.60055 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503194 -3.5503194 -3.5423407 -3.5423407 -3.5409353 :EIG00006: -3.5391255 -2.9736800 -2.9733123 -2.1787761 -2.1787237 :EIG00011: -2.1781896 -2.1780350 -2.1772549 -2.1772549 -2.1771227 :EIG00016: -2.1771227 -2.1761338 -2.1760965 -0.4963290 -0.3971221 :EIG00021: -0.0042598 0.0929081 0.1389562 0.1389562 0.1749070 :EIG00026: 0.2345878 0.2345878 0.2747678 0.2942676 0.3495739 :EIG00031: 0.3574012 0.3574012 0.3965296 0.4764480 0.5779858 :EIG00036: 0.5779858 0.6145957 0.7296957 0.7630456 0.8250567 :EIG00041: 0.8250567 0.8257682 0.9270714 1.0974931 1.1368255 :EIG00046: 1.1368255 1.1624536 1.2066408 1.2195415 1.2195415 :EIG00051: 1.3338801 1.3739528 1.5010062 1.5082335 1.5082335 :EIG00056: 1.6336790 1.6336790 1.6419533 1.7083182 1.7083182 :EIG00061: 1.7564245 1.7744567 1.8146467 1.9697905 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125120 0.178400 2.00000000 :BAN00025: 25 0.140742 0.207462 2.00000000 :BAN00026: 26 0.182033 0.245689 2.00000000 :BAN00027: 27 0.209341 0.252056 2.00000000 :BAN00028: 28 0.217544 0.298493 2.00000000 :BAN00029: 29 0.223707 0.316641 2.00000000 :BAN00030: 30 0.232027 0.349575 1.95532060 :BAN00031: 31 0.288412 0.367057 1.88870388 :BAN00032: 32 0.288510 0.371087 1.86196681 :BAN00033: 33 0.323928 0.460617 0.18083408 :BAN00034: 34 0.324679 0.484741 0.11317462 :BAN00035: 35 0.404366 0.577986 0.00000000 :BAN00036: 36 0.404390 0.578116 0.00000000 :BAN00037: 37 0.614596 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816541 0.00000000 :BAN00039: 39 0.691337 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3559 1.2640 1.2165 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1561 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534623 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778162 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619290 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524686979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443686880 Ry :2S 001: 2S -59.370376561 Ry :2PP001: 2P* -51.072348844 Ry :2P 001: 2P -50.154946084 Ry :3S 001: 3S -6.037930238 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.954 0.000 0.000 549.954 :1S 002: 1S -860.283083543 Ry :2S 002: 2S -108.415015188 Ry :2PP002: 2P* -96.771626867 Ry :2P 002: 2P -94.084334707 Ry :3S 002: 3S -13.171750898 Ry :3PP002: 3P* -9.260697193 Ry :3P 002: 3P -8.891641153 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962903 0.000000 14883.119900 14889.082803 :RTO002: 2 39.160311 0.000000 34991.579732 35030.740043 :RTO003: 3 13.991715 0.000000 0.000000 13.991715 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546504 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491485 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192899 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533524 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553845 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192085 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005081 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000846 :DIS : CHARGE DISTANCE ( 0.0005081 for atom 1 spin 1) 0.0003208 :BIG check (qbig,qrms,qtot) 0.169D-03 0.259D-03 0.321D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.172D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.459D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.615D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.195D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 1.0128 Expected 0.1905 Next 0.1821 All 1.0159 :INFO : Bounds 0.776D-01 0.200D+00 0.549D+00 0.776D-01 :DIRM : MEMORY 8/8 RESCALE 3.714 RED 1.013 PRED 0.190 NEXT 0.182 :INFO : DMIXM and Projections 0.776D-01 0.182D+00 :DIRP : |BROYD|= 0.421D-04 |PRATT|= 0.142D-03 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.558D-03 ANGLE= 42.0 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553803 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192074 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.485 0.000 0.000 -146.485 partial forces :FOR003: 3.ATOM 16.355 0.000 0.000 -16.355 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 -146.485 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.355 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 -146.485000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.355000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE176:176. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.52707 *10**21 V / m**2 V20 TOT/SRF= 0.45645 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26353 0.00000 0.00000 -0.26353 0.00000 0.00000 0.00000 -0.26353 0.00000 0.00000 -0.26353 0.00000 0.00000 0.00000 0.52707 0.00000 0.00000 0.52707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73264 *10**21 V / m**2 V20 TOT/SRF= -4.09858 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36632 0.00000 0.00000 2.36632 0.00000 0.00000 0.00000 2.36632 0.00000 0.00000 2.36632 0.00000 0.00000 0.00000 -4.73264 0.00000 0.00000 -4.73264 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.443 0.000 0.000 -696.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.351 0.000 0.000 -16.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060045E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060045E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545436E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545436E-02 :DEN : DENSITY INTEGRALS = -5974.760483 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36820 -0.60055 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503225 -3.5503225 -3.5423438 -3.5423438 -3.5409369 :EIG00006: -3.5391272 -2.9736799 -2.9733122 -2.1787745 -2.1787220 :EIG00011: -2.1781880 -2.1780334 -2.1772533 -2.1772533 -2.1771212 :EIG00016: -2.1771212 -2.1761323 -2.1760950 -0.4963293 -0.3971217 :EIG00021: -0.0042600 0.0929057 0.1389545 0.1389545 0.1749035 :EIG00026: 0.2345869 0.2345869 0.2747668 0.2942659 0.3495705 :EIG00031: 0.3573995 0.3573995 0.3965263 0.4764484 0.5779858 :EIG00036: 0.5779858 0.6145957 0.7296942 0.7630456 0.8250567 :EIG00041: 0.8250567 0.8257684 0.9270717 1.0974945 1.1368255 :EIG00046: 1.1368255 1.1624540 1.2066417 1.2195419 1.2195419 :EIG00051: 1.3338806 1.3739527 1.5010060 1.5082341 1.5082341 :EIG00056: 1.6336793 1.6336793 1.6419516 1.7083172 1.7083172 :EIG00061: 1.7564250 1.7744561 1.8146464 1.9697918 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125119 0.178400 2.00000000 :BAN00025: 25 0.140741 0.207461 2.00000000 :BAN00026: 26 0.182032 0.245688 2.00000000 :BAN00027: 27 0.209337 0.252053 2.00000000 :BAN00028: 28 0.217542 0.298491 2.00000000 :BAN00029: 29 0.223704 0.316640 2.00000000 :BAN00030: 30 0.232026 0.349571 1.95531661 :BAN00031: 31 0.288409 0.367056 1.88871397 :BAN00032: 32 0.288507 0.371085 1.86197068 :BAN00033: 33 0.323926 0.460616 0.18082706 :BAN00034: 34 0.324676 0.484741 0.11317168 :BAN00035: 35 0.404365 0.577986 0.00000000 :BAN00036: 36 0.404388 0.578116 0.00000000 :BAN00037: 37 0.614596 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816540 0.00000000 :BAN00039: 39 0.691337 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3559 1.2640 1.2165 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1561 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.535012 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1384 0.0584 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778186 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619286 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524726427 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443682438 Ry :2S 001: 2S -59.370375116 Ry :2PP001: 2P* -51.072346987 Ry :2P 001: 2P -50.154944264 Ry :3S 001: 3S -6.037932764 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.952 0.000 0.000 549.952 :1S 002: 1S -860.283083264 Ry :2S 002: 2S -108.415014638 Ry :2PP002: 2P* -96.771626391 Ry :2P 002: 2P -94.084334220 Ry :3S 002: 3S -13.171749281 Ry :3PP002: 3P* -9.260695581 Ry :3P 002: 3P -8.891639528 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962929 0.000000 14883.119954 14889.082883 :RTO002: 2 39.160284 0.000000 34991.579867 35030.740152 :RTO003: 3 13.991716 0.000000 0.000000 13.991716 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507047 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491391 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553803 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192074 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003579 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000814 :DIS : CHARGE DISTANCE ( 0.0004896 for atom 1 spin 1) 0.0003096 :BIG check (qbig,qrms,qtot) 0.163D-03 0.250D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.443D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.191D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 0.9680 Expected 0.1821 Next 0.1257 All 0.9665 :INFO : Bounds 0.803D-01 0.200D+00 0.795D+00 0.803D-01 :DIRM : MEMORY 8/8 RESCALE 3.666 RED 0.968 PRED 0.182 NEXT 0.126 :INFO : DMIXM and Projections 0.803D-01 0.126D+00 :DIRP : |BROYD|= 0.811D-03 |PRATT|= 0.140D-03 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.333D-02 |PRATT|= 0.557D-03 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488026 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.491 0.000 0.000 -146.491 partial forces :FOR003: 3.ATOM 16.351 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.491 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.491000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.351000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE177:177. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.51973 *10**21 V / m**2 V20 TOT/SRF= 0.45010 -0.00887 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25987 0.00000 0.00000 -0.25987 0.00000 0.00000 0.00000 -0.25987 0.00000 0.00000 -0.25987 0.00000 0.00000 0.00000 0.51973 0.00000 0.00000 0.51973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74436 *10**21 V / m**2 V20 TOT/SRF= -4.10874 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 -4.74436 0.00000 0.00000 -4.74436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11040 *10**21 V / m**2 V20 TOT/SRF= -0.09561 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 -0.11040 0.00000 0.00000 -0.11040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 697.059 0.000 0.000 -697.059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.235 0.000 0.000 -16.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059209E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059209E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545167E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545167E-02 :DEN : DENSITY INTEGRALS = -5974.761281 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07475 0.54087 -0.46612 v5,v5c,v5x -1.36831 -0.60066 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503796 -3.5503796 -3.5424008 -3.5424008 -3.5409694 :EIG00006: -3.5391596 -2.9736640 -2.9732963 -2.1787355 -2.1786831 :EIG00011: -2.1781486 -2.1779940 -2.1772155 -2.1772155 -2.1770833 :EIG00016: -2.1770833 -2.1760950 -2.1760576 -0.4963398 -0.3971167 :EIG00021: -0.0042641 0.0928522 0.1389162 0.1389162 0.1748310 :EIG00026: 0.2345641 0.2345641 0.2747495 0.2942336 0.3495046 :EIG00031: 0.3573636 0.3573636 0.3964618 0.4764593 0.5779874 :EIG00036: 0.5779874 0.6145935 0.7296602 0.7630487 0.8250573 :EIG00041: 0.8250573 0.8257734 0.9270776 1.0975298 1.1368233 :EIG00046: 1.1368233 1.1624680 1.2066638 1.2195507 1.2195507 :EIG00051: 1.3338927 1.3739467 1.5009998 1.5082468 1.5082468 :EIG00056: 1.6336863 1.6336863 1.6419053 1.7082953 1.7082953 :EIG00061: 1.7564394 1.7744396 1.8146424 1.9698221 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178393 2.00000000 :BAN00025: 25 0.140725 0.207442 2.00000000 :BAN00026: 26 0.182005 0.245657 2.00000000 :BAN00027: 27 0.209270 0.251990 2.00000000 :BAN00028: 28 0.217497 0.298451 2.00000000 :BAN00029: 29 0.223652 0.316618 2.00000000 :BAN00030: 30 0.231995 0.349505 1.95524065 :BAN00031: 31 0.288357 0.367018 1.88890479 :BAN00032: 32 0.288451 0.371047 1.86205530 :BAN00033: 33 0.323875 0.460603 0.18068374 :BAN00034: 34 0.324626 0.484734 0.11311551 :BAN00035: 35 0.404334 0.577987 0.00000000 :BAN00036: 36 0.404358 0.578118 0.00000000 :BAN00037: 37 0.614593 0.793001 0.00000000 :BAN00038: 38 0.626755 0.816523 0.00000000 :BAN00039: 39 0.691336 0.863234 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3559 1.2642 1.2165 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1565 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.541205 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849668 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.778421 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130911 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525339019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443659122 Ry :2S 001: 2S -59.370371510 Ry :2PP001: 2P* -51.072340291 Ry :2P 001: 2P -50.154937861 Ry :3S 001: 3S -6.037979085 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.172 0.000 0.000 550.172 :1S 002: 1S -860.283047817 Ry :2S 002: 2S -108.414980511 Ry :2PP002: 2P* -96.771592460 Ry :2P 002: 2P -94.084300266 Ry :3S 002: 3S -13.171709467 Ry :3PP002: 3P* -9.260655949 Ry :3P 002: 3P -8.891599897 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963525 0.000000 14883.120962 14889.084488 :RTO002: 2 39.159839 0.000000 34991.581962 35030.741801 :RTO003: 3 13.991667 0.000000 0.000000 13.991667 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489551 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488026 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001489 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001333 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000051 :DIS : CHARGE DISTANCE ( 0.0001489 for atom 1 spin 1) 0.0000958 :BIG check (qbig,qrms,qtot) 0.496D-04 0.816D-04 0.958D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.625D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.154D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.984D+00 :INFO : Block 4 0.208D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 0.3608 Expected 0.1257 Next 0.3055 All 0.3487 :INFO : Bounds 0.161D+00 0.200D+00 0.327D+00 0.161D+00 :DIRM : MEMORY 8/8 RESCALE 3.809 RED 0.361 PRED 0.126 NEXT 0.305 :INFO : DMIXM and Projections 0.161D+00 0.305D+00 :DIRP : |BROYD|= 0.365D-03 |PRATT|= 0.109D-03 ANGLE= 25.2 DEGREES :DIRB : |BROYD|= 0.153D-02 |PRATT|= 0.390D-03 ANGLE= 44.2 DEGREES MSEC1 MIXING SCHEME WITH 0.161 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488371 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277301 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.887 0.000 0.000 -146.887 partial forces :FOR003: 3.ATOM 16.235 0.000 0.000 -16.235 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.887 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.235 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.887000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.235000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE178:178. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.51693 *10**21 V / m**2 V20 TOT/SRF= 0.44767 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25847 0.00000 0.00000 -0.25847 0.00000 0.00000 0.00000 -0.25847 0.00000 0.00000 -0.25847 0.00000 0.00000 0.00000 0.51693 0.00000 0.00000 0.51693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74785 *10**21 V / m**2 V20 TOT/SRF= -4.11176 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37392 0.00000 0.00000 2.37392 0.00000 0.00000 0.00000 2.37392 0.00000 0.00000 2.37392 0.00000 0.00000 0.00000 -4.74785 0.00000 0.00000 -4.74785 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.741 0.000 0.000 -696.741 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.222 0.000 0.000 -16.222 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389481E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389481E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058503E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058503E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545116E-02 :DEN : DENSITY INTEGRALS = -5974.762171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54090 -0.46613 v5,v5c,v5x -1.36834 -0.60068 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503957 -3.5503957 -3.5424168 -3.5424168 -3.5409781 :EIG00006: -3.5391683 -2.9736645 -2.9732968 -2.1787138 -2.1786613 :EIG00011: -2.1781267 -2.1779721 -2.1771939 -2.1771939 -2.1770617 :EIG00016: -2.1770617 -2.1760734 -2.1760361 -0.4963377 -0.3971101 :EIG00021: -0.0042640 0.0928401 0.1389076 0.1389076 0.1748120 :EIG00026: 0.2345606 0.2345606 0.2747452 0.2942260 0.3494871 :EIG00031: 0.3573542 0.3573542 0.3964441 0.4764629 0.5779893 :EIG00036: 0.5779893 0.6145952 0.7296534 0.7630503 0.8250574 :EIG00041: 0.8250574 0.8257760 0.9270802 1.0975367 1.1368230 :EIG00046: 1.1368230 1.1624711 1.2066703 1.2195541 1.2195541 :EIG00051: 1.3338962 1.3739469 1.5010000 1.5082512 1.5082512 :EIG00056: 1.6336874 1.6336874 1.6418962 1.7082891 1.7082891 :EIG00061: 1.7564434 1.7744364 1.8146408 1.9698291 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125072 0.178394 2.00000000 :BAN00025: 25 0.140722 0.207437 2.00000000 :BAN00026: 26 0.182000 0.245652 2.00000000 :BAN00027: 27 0.209252 0.251973 2.00000000 :BAN00028: 28 0.217485 0.298441 2.00000000 :BAN00029: 29 0.223639 0.316614 2.00000000 :BAN00030: 30 0.231989 0.349488 1.95521975 :BAN00031: 31 0.288344 0.367009 1.88895515 :BAN00032: 32 0.288437 0.371037 1.86207804 :BAN00033: 33 0.323861 0.460600 0.18064779 :BAN00034: 34 0.324612 0.484734 0.11309927 :BAN00035: 35 0.404326 0.577989 0.00000000 :BAN00036: 36 0.404350 0.578120 0.00000000 :BAN00037: 37 0.614595 0.793003 0.00000000 :BAN00038: 38 0.626760 0.816521 0.00000000 :BAN00039: 39 0.691335 0.863229 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2642 1.2165 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1566 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.542999 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6054 0.1384 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.778435 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130913 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525248828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5151107957 = 26.1619703064 sum_i Sigma_oo(i)*n(i)/2= 81.7961973294 *n/2= 81.8596243329 :EORB -0.638631766694 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443658171 Ry :2S 001: 2S -59.370373020 Ry :2PP001: 2P* -51.072341323 Ry :2P 001: 2P -50.154938940 Ry :3S 001: 3S -6.037992091 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.942 0.000 0.000 549.942 :1S 002: 1S -860.283021885 Ry :2S 002: 2S -108.414957088 Ry :2PP002: 2P* -96.771568770 Ry :2P 002: 2P -94.084276612 Ry :3S 002: 3S -13.171686933 Ry :3PP002: 3P* -9.260633502 Ry :3P 002: 3P -8.891577496 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963688 0.000000 14883.121300 14889.084988 :RTO002: 2 39.159534 0.000000 34991.582465 35030.741999 :RTO003: 3 13.991675 0.000000 0.000000 13.991675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502955 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488883 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191789 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488371 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000612 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000446 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000082 :DIS : CHARGE DISTANCE ( 0.0000612 for atom 1 spin 1) 0.0000380 :BIG check (qbig,qrms,qtot) 0.204D-04 0.311D-04 0.380D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.241D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.547D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.977D+00 :INFO : Block 4 0.209D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.3708 Expected 0.3055 Next 0.6737 All 0.3583 :INFO : Bounds 0.321D+00 0.200D+00 0.148D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 3.741 RED 0.371 PRED 0.305 NEXT 0.674 :INFO : DMIXM and Projections 0.148D+00 0.674D+00 :DIRP : |BROYD|= 0.750D-04 |PRATT|= 0.381D-04 ANGLE= 65.6 DEGREES :DIRB : |BROYD|= 0.242D-03 |PRATT|= 0.129D-03 ANGLE= 60.8 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533702 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552832 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.799 0.000 0.000 -146.799 partial forces :FOR003: 3.ATOM 16.222 0.000 0.000 -16.222 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 -146.799 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.222 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 -146.799000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.222000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE179:179. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.51697 *10**21 V / m**2 V20 TOT/SRF= 0.44771 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25848 0.00000 0.00000 -0.25848 0.00000 0.00000 0.00000 -0.25848 0.00000 0.00000 -0.25848 0.00000 0.00000 0.00000 0.51697 0.00000 0.00000 0.51697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74717 *10**21 V / m**2 V20 TOT/SRF= -4.11117 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37358 0.00000 0.00000 2.37358 0.00000 0.00000 0.00000 2.37358 0.00000 0.00000 2.37358 0.00000 0.00000 0.00000 -4.74717 0.00000 0.00000 -4.74717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.485 0.000 0.000 -696.485 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.236 0.000 0.000 -16.236 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389191E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389191E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058225E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058225E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545134E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545134E-02 :DEN : DENSITY INTEGRALS = -5974.762148 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54089 -0.46612 v5,v5c,v5x -1.36834 -0.60068 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504023 -3.5504023 -3.5424235 -3.5424235 -3.5409862 :EIG00006: -3.5391764 -2.9736651 -2.9732975 -2.1787072 -2.1786548 :EIG00011: -2.1781201 -2.1779656 -2.1771871 -2.1771871 -2.1770550 :EIG00016: -2.1770550 -2.1760666 -2.1760292 -0.4963347 -0.3971073 :EIG00021: -0.0042639 0.0928399 0.1389055 0.1389055 0.1748089 :EIG00026: 0.2345602 0.2345602 0.2747404 0.2942209 0.3494824 :EIG00031: 0.3573506 0.3573506 0.3964387 0.4764626 0.5779873 :EIG00036: 0.5779873 0.6145966 0.7296533 0.7630487 0.8250572 :EIG00041: 0.8250572 0.8257758 0.9270801 1.0975345 1.1368232 :EIG00046: 1.1368232 1.1624695 1.2066698 1.2195542 1.2195542 :EIG00051: 1.3338956 1.3739482 1.5010011 1.5082511 1.5082511 :EIG00056: 1.6336867 1.6336867 1.6418987 1.7082885 1.7082885 :EIG00061: 1.7564421 1.7744370 1.8146390 1.9698278 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125072 0.178395 2.00000000 :BAN00025: 25 0.140721 0.207434 2.00000000 :BAN00026: 26 0.181999 0.245651 2.00000000 :BAN00027: 27 0.209249 0.251969 2.00000000 :BAN00028: 28 0.217481 0.298436 2.00000000 :BAN00029: 29 0.223636 0.316610 2.00000000 :BAN00030: 30 0.231989 0.349483 1.95521651 :BAN00031: 31 0.288339 0.367006 1.88895974 :BAN00032: 32 0.288433 0.371035 1.86207979 :BAN00033: 33 0.323855 0.460597 0.18064966 :BAN00034: 34 0.324606 0.484733 0.11309431 :BAN00035: 35 0.404321 0.577987 0.00000000 :BAN00036: 36 0.404345 0.578118 0.00000000 :BAN00037: 37 0.614597 0.793003 0.00000000 :BAN00038: 38 0.626758 0.816521 0.00000000 :BAN00039: 39 0.691333 0.863230 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155991 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2270 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.527888 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780222 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131060 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526099035 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443676775 Ry :2S 001: 2S -59.370387960 Ry :2PP001: 2P* -51.072356800 Ry :2P 001: 2P -50.154954367 Ry :3S 001: 3S -6.037999738 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.795 0.000 0.000 549.795 :1S 002: 1S -860.283010506 Ry :2S 002: 2S -108.414947408 Ry :2PP002: 2P* -96.771558801 Ry :2P 002: 2P -94.084266681 Ry :3S 002: 3S -13.171680007 Ry :3PP002: 3P* -9.260626598 Ry :3P 002: 3P -8.891570637 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963678 0.000000 14883.121341 14889.085019 :RTO002: 2 39.158330 0.000000 34991.582245 35030.740575 :RTO003: 3 13.991679 0.000000 0.000000 13.991679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551830 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487927 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533702 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552832 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006026 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000121 :DIS : CHARGE DISTANCE ( 0.0006026 for atom 1 spin 1) 0.0002226 :BIG check (qbig,qrms,qtot) 0.201D-03 0.247D-03 0.223D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.838D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.216D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 6.0614 Expected 0.6737 Next 0.0999 All 7.5422 :INFO : Bounds 0.742D-01 0.200D+00 0.100D+01 0.742D-01 :DIRM : MEMORY 8/8 RESCALE 3.822 RED 6.061 PRED 0.674 NEXT 0.100 :INFO : DMIXM and Projections 0.742D-01 0.999D-01 :DIRP : |BROYD|= 0.862D-04 |PRATT|= 0.678D-04 ANGLE= 109.9 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.487D-03 ANGLE= 145.1 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488486 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191849 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284052 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.690 0.000 0.000 -146.690 partial forces :FOR003: 3.ATOM 16.236 0.000 0.000 -16.236 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 -146.690 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.236 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 -146.690000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.236000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE180:180. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.51639 *10**21 V / m**2 V20 TOT/SRF= 0.44721 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25819 0.00000 0.00000 -0.25819 0.00000 0.00000 0.00000 -0.25819 0.00000 0.00000 -0.25819 0.00000 0.00000 0.00000 0.51639 0.00000 0.00000 0.51639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74896 *10**21 V / m**2 V20 TOT/SRF= -4.11272 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37448 0.00000 0.00000 2.37448 0.00000 0.00000 0.00000 2.37448 0.00000 0.00000 2.37448 0.00000 0.00000 0.00000 -4.74896 0.00000 0.00000 -4.74896 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.608 0.000 0.000 -696.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.223 0.000 0.000 -16.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545131E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545131E-02 :DEN : DENSITY INTEGRALS = -5974.762451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60069 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54090 -0.46613 v5,v5c,v5x -1.36835 -0.60069 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503988 -3.5503988 -3.5424199 -3.5424199 -3.5409813 :EIG00006: -3.5391715 -2.9736648 -2.9732972 -2.1787073 -2.1786549 :EIG00011: -2.1781202 -2.1779656 -2.1771873 -2.1771873 -2.1770552 :EIG00016: -2.1770552 -2.1760669 -2.1760295 -0.4963368 -0.3971080 :EIG00021: -0.0042640 0.0928375 0.1389054 0.1389054 0.1748082 :EIG00026: 0.2345599 0.2345599 0.2747436 0.2942234 0.3494836 :EIG00031: 0.3573518 0.3573518 0.3964408 0.4764640 0.5779899 :EIG00036: 0.5779899 0.6145958 0.7296522 0.7630504 0.8250575 :EIG00041: 0.8250575 0.8257765 0.9270809 1.0975382 1.1368229 :EIG00046: 1.1368229 1.1624716 1.2066718 1.2195551 1.2195551 :EIG00051: 1.3338973 1.3739471 1.5010002 1.5082524 1.5082524 :EIG00056: 1.6336877 1.6336877 1.6418940 1.7082875 1.7082875 :EIG00061: 1.7564440 1.7744355 1.8146406 1.9698307 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125070 0.178395 2.00000000 :BAN00025: 25 0.140722 0.207436 2.00000000 :BAN00026: 26 0.181999 0.245650 2.00000000 :BAN00027: 27 0.209248 0.251970 2.00000000 :BAN00028: 28 0.217482 0.298438 2.00000000 :BAN00029: 29 0.223635 0.316612 2.00000000 :BAN00030: 30 0.231987 0.349484 1.95521626 :BAN00031: 31 0.288341 0.367007 1.88896297 :BAN00032: 32 0.288434 0.371035 1.86208279 :BAN00033: 33 0.323857 0.460599 0.18064223 :BAN00034: 34 0.324609 0.484734 0.11309575 :BAN00035: 35 0.404324 0.577990 0.00000000 :BAN00036: 36 0.404348 0.578120 0.00000000 :BAN00037: 37 0.614596 0.793004 0.00000000 :BAN00038: 38 0.626761 0.816520 0.00000000 :BAN00039: 39 0.691335 0.863228 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2269 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.528336 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780328 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131062 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526052831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443659854 Ry :2S 001: 2S -59.370373719 Ry :2PP001: 2P* -51.072342098 Ry :2P 001: 2P -50.154939710 Ry :3S 001: 3S -6.037995080 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.856 0.000 0.000 549.856 :1S 002: 1S -860.283013925 Ry :2S 002: 2S -108.414950049 Ry :2PP002: 2P* -96.771561624 Ry :2P 002: 2P -94.084269480 Ry :3S 002: 3S -13.171680203 Ry :3PP002: 3P* -9.260626792 Ry :3P 002: 3P -8.891570795 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963733 0.000000 14883.121350 14889.085083 :RTO002: 2 39.158356 0.000000 34991.582541 35030.740897 :RTO003: 3 13.991684 0.000000 0.000000 13.991684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488486 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191849 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000558 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0006527 for atom 1 spin 1) 0.0002411 :BIG check (qbig,qrms,qtot) 0.218D-03 0.268D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.896D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.461D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.609D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.224D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 1.0720 Expected 0.0999 Next 0.0648 All 1.0741 :INFO : Bounds 0.691D-01 0.200D+00 0.154D+01 0.691D-01 :DIRM : MEMORY 8/8 RESCALE 3.922 RED 1.072 PRED 0.100 NEXT 0.065 :INFO : DMIXM and Projections 0.691D-01 0.648D-01 :DIRP : |BROYD|= 0.187D-03 |PRATT|= 0.693D-04 ANGLE= 61.0 DEGREES :DIRB : |BROYD|= 0.553D-03 |PRATT|= 0.487D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533775 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552861 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488364 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284050 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.752 0.000 0.000 -146.752 partial forces :FOR003: 3.ATOM 16.223 0.000 0.000 -16.223 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.752 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.223 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.752000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.223000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE181:181. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.51771 *10**21 V / m**2 V20 TOT/SRF= 0.44835 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25885 0.00000 0.00000 -0.25885 0.00000 0.00000 0.00000 -0.25885 0.00000 0.00000 -0.25885 0.00000 0.00000 0.00000 0.51771 0.00000 0.00000 0.51771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74556 *10**21 V / m**2 V20 TOT/SRF= -4.10978 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37278 0.00000 0.00000 2.37278 0.00000 0.00000 0.00000 2.37278 0.00000 0.00000 2.37278 0.00000 0.00000 0.00000 -4.74556 0.00000 0.00000 -4.74556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11038 *10**21 V / m**2 V20 TOT/SRF= -0.09559 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11038 0.00000 0.00000 -0.11038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.510 0.000 0.000 -696.510 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.238 0.000 0.000 -16.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389192E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389192E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545117E-02 :DEN : DENSITY INTEGRALS = -5974.761657 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36833 -0.60067 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504077 -3.5504077 -3.5424290 -3.5424290 -3.5409917 :EIG00006: -3.5391819 -2.9736645 -2.9732968 -2.1787094 -2.1786569 :EIG00011: -2.1781224 -2.1779678 -2.1771894 -2.1771894 -2.1770572 :EIG00016: -2.1770572 -2.1760688 -2.1760314 -0.4963340 -0.3971079 :EIG00021: -0.0042641 0.0928405 0.1389045 0.1389045 0.1748075 :EIG00026: 0.2345594 0.2345594 0.2747368 0.2942175 0.3494792 :EIG00031: 0.3573487 0.3573487 0.3964344 0.4764611 0.5779841 :EIG00036: 0.5779841 0.6145969 0.7296528 0.7630469 0.8250568 :EIG00041: 0.8250568 0.8257750 0.9270789 1.0975319 1.1368235 :EIG00046: 1.1368235 1.1624680 1.2066680 1.2195531 1.2195531 :EIG00051: 1.3338938 1.3739488 1.5010012 1.5082495 1.5082495 :EIG00056: 1.6336860 1.6336860 1.6419019 1.7082893 1.7082893 :EIG00061: 1.7564405 1.7744380 1.8146373 1.9698254 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125073 0.178394 2.00000000 :BAN00025: 25 0.140720 0.207431 2.00000000 :BAN00026: 26 0.181998 0.245650 2.00000000 :BAN00027: 27 0.209248 0.251967 2.00000000 :BAN00028: 28 0.217480 0.298433 2.00000000 :BAN00029: 29 0.223636 0.316607 2.00000000 :BAN00030: 30 0.231991 0.349480 1.95521424 :BAN00031: 31 0.288337 0.367005 1.88896351 :BAN00032: 32 0.288430 0.371034 1.86207868 :BAN00033: 33 0.323852 0.460594 0.18065207 :BAN00034: 34 0.324603 0.484731 0.11309150 :BAN00035: 35 0.404316 0.577984 0.00000000 :BAN00036: 36 0.404340 0.578115 0.00000000 :BAN00037: 37 0.614597 0.793002 0.00000000 :BAN00038: 38 0.626756 0.816521 0.00000000 :BAN00039: 39 0.691331 0.863231 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2270 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.527848 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780145 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131057 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526239111 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443690880 Ry :2S 001: 2S -59.370402316 Ry :2PP001: 2P* -51.072371260 Ry :2P 001: 2P -50.154968815 Ry :3S 001: 3S -6.038005925 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.816 0.000 0.000 549.816 :1S 002: 1S -860.283010795 Ry :2S 002: 2S -108.414947727 Ry :2PP002: 2P* -96.771559053 Ry :2P 002: 2P -94.084266942 Ry :3S 002: 3S -13.171682242 Ry :3PP002: 3P* -9.260628841 Ry :3P 002: 3P -8.891572913 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963625 0.000000 14883.121461 14889.085085 :RTO002: 2 39.158350 0.000000 34991.582086 35030.740435 :RTO003: 3 13.991671 0.000000 0.000000 13.991671 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551961 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487918 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533775 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552861 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488364 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000442 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000135 :DIS : CHARGE DISTANCE ( 0.0005443 for atom 1 spin 1) 0.0002007 :BIG check (qbig,qrms,qtot) 0.181D-03 0.223D-03 0.201D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.774D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.389D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.233D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 0.8537 Expected 0.0648 Next 0.0724 All 0.8440 :INFO : Bounds 0.819D-01 0.200D+00 0.138D+01 0.819D-01 :DIRM : MEMORY 8/8 RESCALE 4.033 RED 0.854 PRED 0.065 NEXT 0.072 :INFO : DMIXM and Projections 0.819D-01 0.724D-01 :DIRP : |BROYD|= 0.870D-04 |PRATT|= 0.729D-04 ANGLE= 117.3 DEGREES :DIRB : |BROYD|= 0.308D-03 |PRATT|= 0.487D-03 ANGLE= 140.2 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533717 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552818 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488445 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284055 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.694 0.000 0.000 -146.694 partial forces :FOR003: 3.ATOM 16.238 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.694 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.238000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE182:182. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.51738 *10**21 V / m**2 V20 TOT/SRF= 0.44806 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25869 0.00000 0.00000 -0.25869 0.00000 0.00000 0.00000 -0.25869 0.00000 0.00000 -0.25869 0.00000 0.00000 0.00000 0.51738 0.00000 0.00000 0.51738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74614 *10**21 V / m**2 V20 TOT/SRF= -4.11028 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37307 0.00000 0.00000 2.37307 0.00000 0.00000 0.00000 2.37307 0.00000 0.00000 2.37307 0.00000 0.00000 0.00000 -4.74614 0.00000 0.00000 -4.74614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11036 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11036 0.00000 0.00000 -0.11036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.457 0.000 0.000 -696.457 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.244 0.000 0.000 -16.244 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058176E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058176E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545139E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545139E-02 :DEN : DENSITY INTEGRALS = -5974.761942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54089 -0.46612 v5,v5c,v5x -1.36833 -0.60067 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504035 -3.5504035 -3.5424247 -3.5424247 -3.5409894 :EIG00006: -3.5391796 -2.9736643 -2.9732966 -2.1787078 -2.1786554 :EIG00011: -2.1781208 -2.1779662 -2.1771877 -2.1771877 -2.1770555 :EIG00016: -2.1770555 -2.1760671 -2.1760297 -0.4963341 -0.3971073 :EIG00021: -0.0042640 0.0928409 0.1389051 0.1389051 0.1748094 :EIG00026: 0.2345599 0.2345599 0.2747385 0.2942190 0.3494822 :EIG00031: 0.3573498 0.3573498 0.3964382 0.4764620 0.5779860 :EIG00036: 0.5779860 0.6145968 0.7296537 0.7630476 0.8250571 :EIG00041: 0.8250571 0.8257752 0.9270796 1.0975332 1.1368233 :EIG00046: 1.1368233 1.1624685 1.2066689 1.2195537 1.2195537 :EIG00051: 1.3338948 1.3739484 1.5010014 1.5082505 1.5082505 :EIG00056: 1.6336863 1.6336863 1.6419003 1.7082887 1.7082887 :EIG00061: 1.7564411 1.7744373 1.8146385 1.9698266 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125073 0.178395 2.00000000 :BAN00025: 25 0.140721 0.207433 2.00000000 :BAN00026: 26 0.181999 0.245651 2.00000000 :BAN00027: 27 0.209249 0.251969 2.00000000 :BAN00028: 28 0.217481 0.298434 2.00000000 :BAN00029: 29 0.223636 0.316608 2.00000000 :BAN00030: 30 0.231990 0.349483 1.95521767 :BAN00031: 31 0.288338 0.367006 1.88895524 :BAN00032: 32 0.288432 0.371034 1.86207824 :BAN00033: 33 0.323854 0.460596 0.18065496 :BAN00034: 34 0.324605 0.484732 0.11309389 :BAN00035: 35 0.404319 0.577986 0.00000000 :BAN00036: 36 0.404343 0.578116 0.00000000 :BAN00037: 37 0.614597 0.793002 0.00000000 :BAN00038: 38 0.626757 0.816521 0.00000000 :BAN00039: 39 0.691332 0.863230 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155995 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2270 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.527266 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780156 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131059 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526137262 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443686521 Ry :2S 001: 2S -59.370395001 Ry :2PP001: 2P* -51.072364230 Ry :2P 001: 2P -50.154961761 Ry :3S 001: 3S -6.038001864 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.787 0.000 0.000 549.787 :1S 002: 1S -860.283009946 Ry :2S 002: 2S -108.414947224 Ry :2PP002: 2P* -96.771558534 Ry :2P 002: 2P -94.084266425 Ry :3S 002: 3S -13.171680640 Ry :3PP002: 3P* -9.260627221 Ry :3P 002: 3P -8.891571265 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963657 0.000000 14883.121247 14889.084905 :RTO002: 2 39.158323 0.000000 34991.582047 35030.740370 :RTO003: 3 13.991672 0.000000 0.000000 13.991672 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551870 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487920 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533717 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552818 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488445 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005852 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0005852 for atom 1 spin 1) 0.0002169 :BIG check (qbig,qrms,qtot) 0.195D-03 0.240D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.826D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.418D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.588D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.244D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 1.0711 Expected 0.0724 Next 0.0647 All 1.0757 :INFO : Bounds 0.761D-01 0.200D+00 0.155D+01 0.761D-01 :DIRM : MEMORY 8/8 RESCALE 4.159 RED 1.071 PRED 0.072 NEXT 0.065 :INFO : DMIXM and Projections 0.761D-01 0.647D-01 :DIRP : |BROYD|= 0.911D-04 |PRATT|= 0.745D-04 ANGLE= 131.3 DEGREES :DIRB : |BROYD|= 0.361D-03 |PRATT|= 0.488D-03 ANGLE= 143.0 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552779 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488521 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284053 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.670 0.000 0.000 -146.670 partial forces :FOR003: 3.ATOM 16.244 0.000 0.000 -16.244 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.670 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.244 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.670000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.244000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE183:183. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.51726 *10**21 V / m**2 V20 TOT/SRF= 0.44796 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25863 0.00000 0.00000 -0.25863 0.00000 0.00000 0.00000 -0.25863 0.00000 0.00000 -0.25863 0.00000 0.00000 0.00000 0.51726 0.00000 0.00000 0.51726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74662 *10**21 V / m**2 V20 TOT/SRF= -4.11070 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37331 0.00000 0.00000 2.37331 0.00000 0.00000 0.00000 2.37331 0.00000 0.00000 2.37331 0.00000 0.00000 0.00000 -4.74662 0.00000 0.00000 -4.74662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11034 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.514 0.000 0.000 -696.514 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.245 0.000 0.000 -16.245 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389099E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389099E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057840E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057840E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545155E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545155E-02 :DEN : DENSITY INTEGRALS = -5974.762156 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54089 -0.46612 v5,v5c,v5x -1.36834 -0.60068 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503987 -3.5503987 -3.5424199 -3.5424199 -3.5409877 :EIG00006: -3.5391779 -2.9736624 -2.9732947 -2.1787077 -2.1786552 :EIG00011: -2.1781207 -2.1779661 -2.1771874 -2.1771874 -2.1770552 :EIG00016: -2.1770552 -2.1760668 -2.1760294 -0.4963354 -0.3971075 :EIG00021: -0.0042640 0.0928404 0.1389047 0.1389047 0.1748109 :EIG00026: 0.2345596 0.2345596 0.2747400 0.2942200 0.3494854 :EIG00031: 0.3573504 0.3573504 0.3964424 0.4764632 0.5779879 :EIG00036: 0.5779879 0.6145962 0.7296539 0.7630482 0.8250575 :EIG00041: 0.8250575 0.8257750 0.9270804 1.0975357 1.1368229 :EIG00046: 1.1368229 1.1624693 1.2066702 1.2195544 1.2195544 :EIG00051: 1.3338962 1.3739474 1.5010013 1.5082517 1.5082517 :EIG00056: 1.6336870 1.6336870 1.6418969 1.7082878 1.7082878 :EIG00061: 1.7564419 1.7744358 1.8146400 1.9698288 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125072 0.178395 2.00000000 :BAN00025: 25 0.140721 0.207434 2.00000000 :BAN00026: 26 0.181999 0.245650 2.00000000 :BAN00027: 27 0.209251 0.251970 2.00000000 :BAN00028: 28 0.217481 0.298435 2.00000000 :BAN00029: 29 0.223635 0.316609 2.00000000 :BAN00030: 30 0.231989 0.349486 1.95522178 :BAN00031: 31 0.288340 0.367006 1.88894513 :BAN00032: 32 0.288433 0.371034 1.86207862 :BAN00033: 33 0.323855 0.460598 0.18065799 :BAN00034: 34 0.324606 0.484733 0.11309649 :BAN00035: 35 0.404322 0.577988 0.00000000 :BAN00036: 36 0.404346 0.578118 0.00000000 :BAN00037: 37 0.614596 0.793003 0.00000000 :BAN00038: 38 0.626759 0.816521 0.00000000 :BAN00039: 39 0.691334 0.863229 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155987 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2269 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.526330 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849506 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780163 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619179 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131061 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526070221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443681060 Ry :2S 001: 2S -59.370386103 Ry :2PP001: 2P* -51.072355650 Ry :2P 001: 2P -50.154953155 Ry :3S 001: 3S -6.037997431 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.822 0.000 0.000 549.822 :1S 002: 1S -860.283011492 Ry :2S 002: 2S -108.414948849 Ry :2PP002: 2P* -96.771560191 Ry :2P 002: 2P -94.084268078 Ry :3S 002: 3S -13.171680471 Ry :3PP002: 3P* -9.260627025 Ry :3P 002: 3P -8.891571025 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963705 0.000000 14883.120977 14889.084682 :RTO002: 2 39.158321 0.000000 34991.582016 35030.740337 :RTO003: 3 13.991665 0.000000 0.000000 13.991665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551795 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487931 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191788 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552779 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488521 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000622 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0006379 for atom 1 spin 1) 0.0002379 :BIG check (qbig,qrms,qtot) 0.213D-03 0.262D-03 0.238D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.899D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.454D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.257D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 1.0880 Expected 0.0647 Next 0.0588 All 1.0869 :INFO : Bounds 0.700D-01 0.200D+00 0.170D+01 0.700D-01 :DIRM : MEMORY 8/8 RESCALE 4.302 RED 1.088 PRED 0.065 NEXT 0.059 :INFO : DMIXM and Projections 0.700D-01 0.588D-01 :DIRP : |BROYD|= 0.373D-04 |PRATT|= 0.772D-04 ANGLE= 32.8 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.488D-03 ANGLE= 33.8 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552789 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284051 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.692 0.000 0.000 -146.692 partial forces :FOR003: 3.ATOM 16.245 0.000 0.000 -16.245 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.692 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.245 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.692000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.245000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE184:184. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.51715 *10**21 V / m**2 V20 TOT/SRF= 0.44787 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25858 0.00000 0.00000 -0.25858 0.00000 0.00000 0.00000 -0.25858 0.00000 0.00000 -0.25858 0.00000 0.00000 0.00000 0.51715 0.00000 0.00000 0.51715 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74658 *10**21 V / m**2 V20 TOT/SRF= -4.11066 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37329 0.00000 0.00000 2.37329 0.00000 0.00000 0.00000 2.37329 0.00000 0.00000 2.37329 0.00000 0.00000 0.00000 -4.74658 0.00000 0.00000 -4.74658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00665 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.456 0.000 0.000 -696.456 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.246 0.000 0.000 -16.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389071E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389071E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545152E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545152E-02 :DEN : DENSITY INTEGRALS = -5974.762036 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54089 -0.46612 v5,v5c,v5x -1.36833 -0.60067 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504013 -3.5504013 -3.5424225 -3.5424225 -3.5409885 :EIG00006: -3.5391787 -2.9736636 -2.9732959 -2.1787078 -2.1786554 :EIG00011: -2.1781208 -2.1779662 -2.1771876 -2.1771876 -2.1770554 :EIG00016: -2.1770554 -2.1760670 -2.1760296 -0.4963346 -0.3971073 :EIG00021: -0.0042640 0.0928405 0.1389050 0.1389050 0.1748100 :EIG00026: 0.2345599 0.2345599 0.2747392 0.2942195 0.3494835 :EIG00031: 0.3573501 0.3573501 0.3964401 0.4764625 0.5779870 :EIG00036: 0.5779870 0.6145965 0.7296538 0.7630480 0.8250572 :EIG00041: 0.8250572 0.8257752 0.9270800 1.0975343 1.1368231 :EIG00046: 1.1368231 1.1624688 1.2066695 1.2195541 1.2195541 :EIG00051: 1.3338955 1.3739480 1.5010013 1.5082511 1.5082511 :EIG00056: 1.6336866 1.6336866 1.6418987 1.7082882 1.7082882 :EIG00061: 1.7564415 1.7744367 1.8146391 1.9698276 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125072 0.178395 2.00000000 :BAN00025: 25 0.140721 0.207433 2.00000000 :BAN00026: 26 0.181999 0.245650 2.00000000 :BAN00027: 27 0.209250 0.251970 2.00000000 :BAN00028: 28 0.217481 0.298435 2.00000000 :BAN00029: 29 0.223636 0.316609 2.00000000 :BAN00030: 30 0.231990 0.349484 1.95521936 :BAN00031: 31 0.288339 0.367006 1.88895140 :BAN00032: 32 0.288433 0.371034 1.86207848 :BAN00033: 33 0.323854 0.460597 0.18065573 :BAN00034: 34 0.324605 0.484733 0.11309502 :BAN00035: 35 0.404320 0.577987 0.00000000 :BAN00036: 36 0.404344 0.578117 0.00000000 :BAN00037: 37 0.614597 0.793003 0.00000000 :BAN00038: 38 0.626758 0.816521 0.00000000 :BAN00039: 39 0.691333 0.863230 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155992 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2270 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.526895 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780166 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131060 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526107244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443683820 Ry :2S 001: 2S -59.370390553 Ry :2PP001: 2P* -51.072359943 Ry :2P 001: 2P -50.154957461 Ry :3S 001: 3S -6.037999760 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.786 0.000 0.000 549.786 :1S 002: 1S -860.283011155 Ry :2S 002: 2S -108.414948438 Ry :2PP002: 2P* -96.771559775 Ry :2P 002: 2P -94.084267662 Ry :3S 002: 3S -13.171680634 Ry :3PP002: 3P* -9.260627197 Ry :3P 002: 3P -8.891571211 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963682 0.000000 14883.121090 14889.084772 :RTO002: 2 39.158319 0.000000 34991.582032 35030.740351 :RTO003: 3 13.991670 0.000000 0.000000 13.991670 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551840 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487920 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191796 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552789 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006115 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000591 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000126 :DIS : CHARGE DISTANCE ( 0.0006115 for atom 1 spin 1) 0.0002277 :BIG check (qbig,qrms,qtot) 0.204D-03 0.251D-03 0.228D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.863D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.249D+01 :INFO : Block 2 0.567D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.273D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 0.9602 Expected 0.0588 Next 0.0597 All 0.9606 :INFO : Bounds 0.729D-01 0.200D+00 0.167D+01 0.729D-01 :DIRM : MEMORY 8/8 RESCALE 4.459 RED 0.960 PRED 0.059 NEXT 0.060 :INFO : DMIXM and Projections 0.729D-01 0.597D-01 :DIRP : |BROYD|= 0.759D-04 |PRATT|= 0.800D-04 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.346D-03 |PRATT|= 0.489D-03 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488430 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284052 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.670 0.000 0.000 -146.670 partial forces :FOR003: 3.ATOM 16.246 0.000 0.000 -16.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.670 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.670000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.246000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE185:185. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.51663 *10**21 V / m**2 V20 TOT/SRF= 0.44742 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25832 0.00000 0.00000 -0.25832 0.00000 0.00000 0.00000 -0.25832 0.00000 0.00000 -0.25832 0.00000 0.00000 0.00000 0.51663 0.00000 0.00000 0.51663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74700 *10**21 V / m**2 V20 TOT/SRF= -4.11102 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37350 0.00000 0.00000 2.37350 0.00000 0.00000 0.00000 2.37350 0.00000 0.00000 2.37350 0.00000 0.00000 0.00000 -4.74700 0.00000 0.00000 -4.74700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11036 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11036 0.00000 0.00000 -0.11036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.241 0.000 0.000 -696.241 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.255 0.000 0.000 -16.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545155E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545155E-02 :DEN : DENSITY INTEGRALS = -5974.761736 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36833 -0.60067 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504073 -3.5504073 -3.5424285 -3.5424285 -3.5409898 :EIG00006: -3.5391801 -2.9736667 -2.9732990 -2.1787085 -2.1786561 :EIG00011: -2.1781215 -2.1779669 -2.1771882 -2.1771882 -2.1770560 :EIG00016: -2.1770560 -2.1760675 -2.1760302 -0.4963325 -0.3971064 :EIG00021: -0.0042641 0.0928410 0.1389058 0.1389058 0.1748080 :EIG00026: 0.2345607 0.2345607 0.2747376 0.2942187 0.3494793 :EIG00031: 0.3573495 0.3573495 0.3964349 0.4764609 0.5779850 :EIG00036: 0.5779850 0.6145975 0.7296538 0.7630474 0.8250565 :EIG00041: 0.8250565 0.8257756 0.9270795 1.0975310 1.1368238 :EIG00046: 1.1368238 1.1624676 1.2066675 1.2195533 1.2195533 :EIG00051: 1.3338940 1.3739495 1.5010014 1.5082497 1.5082497 :EIG00056: 1.6336859 1.6336859 1.6419033 1.7082893 1.7082893 :EIG00061: 1.7564406 1.7744389 1.8146372 1.9698249 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125073 0.178395 2.00000000 :BAN00025: 25 0.140721 0.207432 2.00000000 :BAN00026: 26 0.181999 0.245651 2.00000000 :BAN00027: 27 0.209248 0.251968 2.00000000 :BAN00028: 28 0.217480 0.298434 2.00000000 :BAN00029: 29 0.223637 0.316608 2.00000000 :BAN00030: 30 0.231991 0.349480 1.95521375 :BAN00031: 31 0.288338 0.367006 1.88896653 :BAN00032: 32 0.288431 0.371034 1.86207788 :BAN00033: 33 0.323853 0.460595 0.18065011 :BAN00034: 34 0.324604 0.484731 0.11309173 :BAN00035: 35 0.404317 0.577985 0.00000000 :BAN00036: 36 0.404341 0.578115 0.00000000 :BAN00037: 37 0.614597 0.793002 0.00000000 :BAN00038: 38 0.626756 0.816521 0.00000000 :BAN00039: 39 0.691332 0.863232 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156001 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2270 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.528303 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849503 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780190 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619182 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526191048 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443690354 Ry :2S 001: 2S -59.370400539 Ry :2PP001: 2P* -51.072369616 Ry :2P 001: 2P -50.154967159 Ry :3S 001: 3S -6.038004919 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.656 0.000 0.000 549.656 :1S 002: 1S -860.283011582 Ry :2S 002: 2S -108.414948607 Ry :2PP002: 2P* -96.771559964 Ry :2P 002: 2P -94.084267848 Ry :3S 002: 3S -13.171681279 Ry :3PP002: 3P* -9.260627850 Ry :3P 002: 3P -8.891571878 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963628 0.000000 14883.121307 14889.084936 :RTO002: 2 39.158306 0.000000 34991.582080 35030.740386 :RTO003: 3 13.991683 0.000000 0.000000 13.991683 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505704 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487892 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488430 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000547 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000101 :DIS : CHARGE DISTANCE ( 0.0005525 for atom 1 spin 1) 0.0002058 :BIG check (qbig,qrms,qtot) 0.184D-03 0.227D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.783D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.255D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.142D+01 :INFO : Block 4 0.294D+01 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9084 Expected 0.0597 Next 0.0636 All 0.9098 :INFO : Bounds 0.801D-01 0.200D+00 0.157D+01 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 4.635 RED 0.908 PRED 0.060 NEXT 0.064 :INFO : DMIXM and Projections 0.801D-01 0.636D-01 :DIRP : |BROYD|= 0.634D-04 |PRATT|= 0.829D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.489D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488380 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284054 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.585 0.000 0.000 -146.585 partial forces :FOR003: 3.ATOM 16.255 0.000 0.000 -16.255 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.585 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.255 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.585000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.255000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE186:186. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34409E+00 :EFG001: EFG = 0.51651 *10**21 V / m**2 V20 TOT/SRF= 0.44731 -0.00886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25826 0.00000 0.00000 -0.25826 0.00000 0.00000 0.00000 -0.25826 0.00000 0.00000 -0.25826 0.00000 0.00000 0.00000 0.51651 0.00000 0.00000 0.51651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74734 *10**21 V / m**2 V20 TOT/SRF= -4.11132 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37367 0.00000 0.00000 2.37367 0.00000 0.00000 0.00000 2.37367 0.00000 0.00000 2.37367 0.00000 0.00000 0.00000 -4.74734 0.00000 0.00000 -4.74734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11037 *10**21 V / m**2 V20 TOT/SRF= -0.09558 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 0.05519 0.00000 0.00000 0.05519 0.00000 0.00000 0.00000 -0.11037 0.00000 0.00000 -0.11037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.068 0.000 0.000 -696.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.261 0.000 0.000 -16.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388796E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388796E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058102E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545157E-02 :DEN : DENSITY INTEGRALS = -5974.761439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07475 0.54087 -0.46612 v5,v5c,v5x -1.36833 -0.60066 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504116 -3.5504116 -3.5424330 -3.5424330 -3.5409916 :EIG00006: -3.5391818 -2.9736687 -2.9733011 -2.1787097 -2.1786572 :EIG00011: -2.1781226 -2.1779681 -2.1771893 -2.1771893 -2.1770571 :EIG00016: -2.1770571 -2.1760686 -2.1760312 -0.4963309 -0.3971058 :EIG00021: -0.0042641 0.0928418 0.1389062 0.1389062 0.1748068 :EIG00026: 0.2345612 0.2345612 0.2747360 0.2942177 0.3494765 :EIG00031: 0.3573489 0.3573489 0.3964312 0.4764597 0.5779833 :EIG00036: 0.5779833 0.6145982 0.7296539 0.7630469 0.8250561 :EIG00041: 0.8250561 0.8257758 0.9270789 1.0975284 1.1368243 :EIG00046: 1.1368243 1.1624667 1.2066660 1.2195527 1.2195527 :EIG00051: 1.3338928 1.3739506 1.5010016 1.5082486 1.5082486 :EIG00056: 1.6336852 1.6336852 1.6419068 1.7082902 1.7082902 :EIG00061: 1.7564398 1.7744405 1.8146358 1.9698228 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125074 0.178396 2.00000000 :BAN00025: 25 0.140721 0.207430 2.00000000 :BAN00026: 26 0.181999 0.245652 2.00000000 :BAN00027: 27 0.209248 0.251967 2.00000000 :BAN00028: 28 0.217480 0.298433 2.00000000 :BAN00029: 29 0.223638 0.316607 2.00000000 :BAN00030: 30 0.231993 0.349477 1.95521040 :BAN00031: 31 0.288337 0.367006 1.88897506 :BAN00032: 32 0.288430 0.371034 1.86207708 :BAN00033: 33 0.323852 0.460593 0.18064802 :BAN00034: 34 0.324603 0.484730 0.11308944 :BAN00035: 35 0.404314 0.577983 0.00000000 :BAN00036: 36 0.404338 0.578114 0.00000000 :BAN00037: 37 0.614598 0.793002 0.00000000 :BAN00038: 38 0.626755 0.816521 0.00000000 :BAN00039: 39 0.691330 0.863233 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2270 0.0302 2.1447 4.3350 0.0000 1.3558 1.2646 1.2156 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1565 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.529088 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780190 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619183 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131057 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526267793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443696875 Ry :2S 001: 2S -59.370409131 Ry :2PP001: 2P* -51.072378047 Ry :2P 001: 2P -50.154975603 Ry :3S 001: 3S -6.038009014 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.550 0.000 0.000 549.550 :1S 002: 1S -860.283013117 Ry :2S 002: 2S -108.414949819 Ry :2PP002: 2P* -96.771561218 Ry :2P 002: 2P -94.084269097 Ry :3S 002: 3S -13.171682416 Ry :3PP002: 3P* -9.260628988 Ry :3P 002: 3P -8.891573017 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963585 0.000000 14883.121496 14889.085081 :RTO002: 2 39.158301 0.000000 34991.582137 35030.740438 :RTO003: 3 13.991690 0.000000 0.000000 13.991690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191834 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488380 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000508 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0005057 for atom 1 spin 1) 0.0001883 :BIG check (qbig,qrms,qtot) 0.169D-03 0.208D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.717D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.365D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.161D+01 :INFO : Block 4 0.292D+01 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 0.9181 Expected 0.0636 Next 0.0452 All 0.9196 :INFO : Bounds 0.871D-01 0.200D+00 0.221D+01 0.871D-01 :DIRM : MEMORY 8/8 RESCALE 4.871 RED 0.918 PRED 0.064 NEXT 0.045 :INFO : DMIXM and Projections 0.871D-01 0.452D-01 :DIRP : |BROYD|= 0.462D-03 |PRATT|= 0.868D-04 ANGLE= 22.1 DEGREES :DIRB : |BROYD|= 0.202D-02 |PRATT|= 0.490D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534498 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488009 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284056 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.518 0.000 0.000 -146.518 partial forces :FOR003: 3.ATOM 16.261 0.000 0.000 -16.261 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.518 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.261 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.518000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.261000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE187:187. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51711 *10**21 V / m**2 V20 TOT/SRF= 0.44783 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25855 0.00000 0.00000 -0.25855 0.00000 0.00000 0.00000 -0.25855 0.00000 0.00000 -0.25855 0.00000 0.00000 0.00000 0.51711 0.00000 0.00000 0.51711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74959 *10**21 V / m**2 V20 TOT/SRF= -4.11326 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37479 0.00000 0.00000 2.37479 0.00000 0.00000 0.00000 2.37479 0.00000 0.00000 2.37479 0.00000 0.00000 0.00000 -4.74959 0.00000 0.00000 -4.74959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.029 0.000 0.000 -695.029 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.294 0.000 0.000 -16.294 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387960E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387960E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058784E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058784E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545165E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545165E-02 :DEN : DENSITY INTEGRALS = -5974.759015 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54083 -0.46611 v5,v5c,v5x -1.36831 -0.60063 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67544 v5,v5c,v5x 0.00276 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504406 -3.5504406 -3.5424624 -3.5424624 -3.5410082 :EIG00006: -3.5391985 -2.9736788 -2.9733112 -2.1787217 -2.1786693 :EIG00011: -2.1781346 -2.1779800 -2.1772005 -2.1772005 -2.1770683 :EIG00016: -2.1770683 -2.1760795 -2.1760421 -0.4963215 -0.3971033 :EIG00021: -0.0042645 0.0928468 0.1389075 0.1389075 0.1747991 :EIG00026: 0.2345630 0.2345630 0.2747229 0.2942078 0.3494585 :EIG00031: 0.3573433 0.3573433 0.3964073 0.4764512 0.5779703 :EIG00036: 0.5779703 0.6146025 0.7296541 0.7630418 0.8250536 :EIG00041: 0.8250536 0.8257751 0.9270751 1.0975122 1.1368273 :EIG00046: 1.1368273 1.1624613 1.2066558 1.2195483 1.2195483 :EIG00051: 1.3338842 1.3739567 1.5010025 1.5082415 1.5082415 :EIG00056: 1.6336812 1.6336812 1.6419289 1.7082961 1.7082961 :EIG00061: 1.7564336 1.7744496 1.8146265 1.9698095 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125079 0.178396 2.00000000 :BAN00025: 25 0.140720 0.207421 2.00000000 :BAN00026: 26 0.181998 0.245654 2.00000000 :BAN00027: 27 0.209242 0.251958 2.00000000 :BAN00028: 28 0.217474 0.298424 2.00000000 :BAN00029: 29 0.223647 0.316598 2.00000000 :BAN00030: 30 0.232002 0.349459 1.95519163 :BAN00031: 31 0.288329 0.367003 1.88901990 :BAN00032: 32 0.288421 0.371033 1.86207177 :BAN00033: 33 0.323841 0.460582 0.18064219 :BAN00034: 34 0.324592 0.484721 0.11307451 :BAN00035: 35 0.404295 0.577970 0.00000000 :BAN00036: 36 0.404320 0.578101 0.00000000 :BAN00037: 37 0.614603 0.792998 0.00000000 :BAN00038: 38 0.626744 0.816523 0.00000000 :BAN00039: 39 0.691321 0.863240 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4797 6.2271 0.0302 2.1447 4.3350 0.0000 1.3558 1.2647 1.2157 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4138 0.1355 6.1566 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.532828 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849492 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780116 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619192 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131045 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526900448 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443748241 Ry :2S 001: 2S -59.370471314 Ry :2PP001: 2P* -51.072439559 Ry :2P 001: 2P -50.155037161 Ry :3S 001: 3S -6.038037890 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.901 0.000 0.000 548.901 :1S 002: 1S -860.283030374 Ry :2S 002: 2S -108.414964234 Ry :2PP002: 2P* -96.771576040 Ry :2P 002: 2P -94.084283863 Ry :3S 002: 3S -13.171694397 Ry :3PP002: 3P* -9.260640950 Ry :3P 002: 3P -8.891584946 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963295 0.000000 14883.122823 14889.086118 :RTO002: 2 39.158318 0.000000 34991.582594 35030.740912 :RTO003: 3 13.991721 0.000000 0.000000 13.991721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552532 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487787 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191918 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534498 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488009 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001891 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000220 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0001891 for atom 1 spin 1) 0.0000716 :BIG check (qbig,qrms,qtot) 0.630D-04 0.778D-04 0.716D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.277D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.145D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.277D+01 :INFO : Block 2 0.534D+00 :INFO : Block 3 0.193D+01 :INFO : Block 4 0.317D+01 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 0.3911 Expected 0.0452 Next 0.1180 All 0.3958 :INFO : Bounds 0.174D+00 0.200D+00 0.848D+00 0.174D+00 :DIRM : MEMORY 8/8 RESCALE 5.201 RED 0.391 PRED 0.045 NEXT 0.118 :INFO : DMIXM and Projections 0.174D+00 0.118D+00 :DIRP : |BROYD|= 0.337D-03 |PRATT|= 0.715D-04 ANGLE= 25.6 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.389D-03 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.174 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534868 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191898 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.128 0.000 0.000 -146.128 partial forces :FOR003: 3.ATOM 16.294 0.000 0.000 -16.294 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 -146.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.294 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 -146.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.294000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE188:188. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51702 *10**21 V / m**2 V20 TOT/SRF= 0.44775 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25851 0.00000 0.00000 -0.25851 0.00000 0.00000 0.00000 -0.25851 0.00000 0.00000 -0.25851 0.00000 0.00000 0.00000 0.51702 0.00000 0.00000 0.51702 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75137 *10**21 V / m**2 V20 TOT/SRF= -4.11481 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37569 0.00000 0.00000 2.37569 0.00000 0.00000 0.00000 2.37569 0.00000 0.00000 2.37569 0.00000 0.00000 0.00000 -4.75137 0.00000 0.00000 -4.75137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.473 0.000 0.000 -694.473 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059342E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545168E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545168E-02 :DEN : DENSITY INTEGRALS = -5974.757439 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504610 -3.5504610 -3.5424832 -3.5424832 -3.5410184 :EIG00006: -3.5392088 -2.9736840 -2.9733163 -2.1787297 -2.1786773 :EIG00011: -2.1781425 -2.1779879 -2.1772079 -2.1772079 -2.1770757 :EIG00016: -2.1770757 -2.1760868 -2.1760494 -0.4963166 -0.3971025 :EIG00021: -0.0042649 0.0928480 0.1389073 0.1389073 0.1747915 :EIG00026: 0.2345633 0.2345633 0.2747148 0.2942013 0.3494448 :EIG00031: 0.3573390 0.3573390 0.3963895 0.4764459 0.5779619 :EIG00036: 0.5779619 0.6146049 0.7296527 0.7630389 0.8250520 :EIG00041: 0.8250520 0.8257749 0.9270728 1.0975032 1.1368293 :EIG00046: 1.1368293 1.1624588 1.2066499 1.2195456 1.2195456 :EIG00051: 1.3338789 1.3739602 1.5010026 1.5082372 1.5082372 :EIG00056: 1.6336788 1.6336788 1.6419414 1.7082995 1.7082995 :EIG00061: 1.7564303 1.7744549 1.8146204 1.9698019 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181997 0.245654 2.00000000 :BAN00027: 27 0.209237 0.251951 2.00000000 :BAN00028: 28 0.217470 0.298417 2.00000000 :BAN00029: 29 0.223652 0.316592 2.00000000 :BAN00030: 30 0.232006 0.349446 1.95517631 :BAN00031: 31 0.288322 0.367000 1.88905794 :BAN00032: 32 0.288414 0.371031 1.86207123 :BAN00033: 33 0.323833 0.460574 0.18063123 :BAN00034: 34 0.324584 0.484715 0.11306330 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626738 0.816523 0.00000000 :BAN00039: 39 0.691316 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43080 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4797 6.2272 0.0302 2.1447 4.3350 0.0000 1.3558 1.2647 1.2157 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.535893 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.780082 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619194 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131038 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527348415 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5605975958 = 26.1674168794 sum_i Sigma_oo(i)*n(i)/2= 81.8300566833 *n/2= 81.9449852119 :EORB -0.64449314871 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443779653 Ry :2S 001: 2S -59.370510827 Ry :2PP001: 2P* -51.072478483 Ry :2P 001: 2P -50.155076128 Ry :3S 001: 3S -6.038057463 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.541 0.000 0.000 548.541 :1S 002: 1S -860.283040710 Ry :2S 002: 2S -108.414972859 Ry :2PP002: 2P* -96.771584893 Ry :2P 002: 2P -94.084292686 Ry :3S 002: 3S -13.171702291 Ry :3PP002: 3P* -9.260648843 Ry :3P 002: 3P -8.891592836 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963122 0.000000 14883.123706 14889.086828 :RTO002: 2 39.158352 0.000000 34991.582935 35030.741286 :RTO003: 3 13.991736 0.000000 0.000000 13.991736 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503769 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552954 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487718 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191941 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534868 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191898 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000168 for atom 1 spin 1) 0.0000087 :BIG check (qbig,qrms,qtot) 0.560D-05 0.736D-05 0.865D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.658D-04 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.128D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.260D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.168D+01 :INFO : Block 4 0.264D+01 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 0.1792 Expected 0.1180 Next 0.8480 All 0.0960 :INFO : Bounds 0.348D+00 0.200D+00 0.118D+00 0.118D+00 :DIRM : MEMORY 8/8 RESCALE 4.788 RED 0.179 PRED 0.118 NEXT 0.848 :INFO : DMIXM and Projections 0.118D+00 0.848D+00 :DIRP : |BROYD|= 0.200D-04 |PRATT|= 0.106D-04 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.705D-04 |PRATT|= 0.252D-04 ANGLE= 35.7 DEGREES MSEC1 MIXING SCHEME WITH 0.118 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552933 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487739 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.284078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.932 0.000 0.000 -145.932 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.932 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.932000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE189:189. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51667 *10**21 V / m**2 V20 TOT/SRF= 0.44745 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25834 0.00000 0.00000 -0.25834 0.00000 0.00000 0.00000 -0.25834 0.00000 0.00000 -0.25834 0.00000 0.00000 0.00000 0.51667 0.00000 0.00000 0.51667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75156 *10**21 V / m**2 V20 TOT/SRF= -4.11497 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37578 0.00000 0.00000 2.37578 0.00000 0.00000 0.00000 2.37578 0.00000 0.00000 2.37578 0.00000 0.00000 0.00000 -4.75156 0.00000 0.00000 -4.75156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.533 0.000 0.000 -694.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.305 0.000 0.000 -16.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387344E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387344E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059358E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545182E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545182E-02 :DEN : DENSITY INTEGRALS = -5974.757499 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504598 -3.5504598 -3.5424819 -3.5424819 -3.5410164 :EIG00006: -3.5392068 -2.9736832 -2.9733155 -2.1787302 -2.1786778 :EIG00011: -2.1781431 -2.1779885 -2.1772085 -2.1772085 -2.1770763 :EIG00016: -2.1770763 -2.1760873 -2.1760500 -0.4963173 -0.3971031 :EIG00021: -0.0042648 0.0928478 0.1389076 0.1389076 0.1747916 :EIG00026: 0.2345632 0.2345632 0.2747160 0.2942025 0.3494455 :EIG00031: 0.3573397 0.3573397 0.3963902 0.4764461 0.5779624 :EIG00036: 0.5779624 0.6146047 0.7296526 0.7630395 0.8250521 :EIG00041: 0.8250521 0.8257750 0.9270729 1.0975039 1.1368293 :EIG00046: 1.1368293 1.1624595 1.2066502 1.2195457 1.2195457 :EIG00051: 1.3338791 1.3739598 1.5010024 1.5082373 1.5082373 :EIG00056: 1.6336790 1.6336790 1.6419405 1.7082995 1.7082995 :EIG00061: 1.7564308 1.7744547 1.8146208 1.9698025 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207415 2.00000000 :BAN00026: 26 0.181996 0.245654 2.00000000 :BAN00027: 27 0.209237 0.251951 2.00000000 :BAN00028: 28 0.217471 0.298418 2.00000000 :BAN00029: 29 0.223652 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349446 1.95517655 :BAN00031: 31 0.288323 0.367001 1.88905790 :BAN00032: 32 0.288414 0.371032 1.86207169 :BAN00033: 33 0.323834 0.460574 0.18062977 :BAN00034: 34 0.324585 0.484716 0.11306409 :BAN00035: 35 0.404284 0.577962 0.00000000 :BAN00036: 36 0.404308 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816523 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512092 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797357 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526752982 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443777751 Ry :2S 001: 2S -59.370508329 Ry :2PP001: 2P* -51.072476035 Ry :2P 001: 2P -50.155073676 Ry :3S 001: 3S -6.038055870 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.571 0.000 0.000 548.571 :1S 002: 1S -860.283040463 Ry :2S 002: 2S -108.414972840 Ry :2PP002: 2P* -96.771584828 Ry :2P 002: 2P -94.084292627 Ry :3S 002: 3S -13.171702844 Ry :3PP002: 3P* -9.260649394 Ry :3P 002: 3P -8.891593395 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962898 0.000000 14883.123641 14889.086539 :RTO002: 2 39.158200 0.000000 34991.582916 35030.741116 :RTO003: 3 13.991722 0.000000 0.000000 13.991722 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501380 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552803 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552933 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487739 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191910 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001221 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000137 :DIS : CHARGE DISTANCE ( 0.0004280 for atom 1 spin 1) 0.0001879 :BIG check (qbig,qrms,qtot) 0.143D-03 0.182D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.154D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.612D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.166D+01 :INFO : Block 4 0.272D+01 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 37.7081 Expected 0.8480 Next 0.0231 All 44.6411 :INFO : Bounds 0.590D-01 0.200D+00 0.432D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.724 RED 37.708 PRED 0.848 NEXT 0.023 :INFO : DMIXM and Projections 0.590D-01 0.231D-01 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.122D-03 ANGLE= 69.4 DEGREES :DIRB : |BROYD|= 0.909D-04 |PRATT|= 0.560D-03 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534857 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191899 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.962 0.000 0.000 -145.962 partial forces :FOR003: 3.ATOM 16.305 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.962 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.962000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.305000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE190:190. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51692 *10**21 V / m**2 V20 TOT/SRF= 0.44766 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25846 0.00000 0.00000 -0.25846 0.00000 0.00000 0.00000 -0.25846 0.00000 0.00000 -0.25846 0.00000 0.00000 0.00000 0.51692 0.00000 0.00000 0.51692 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75126 *10**21 V / m**2 V20 TOT/SRF= -4.11471 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37563 0.00000 0.00000 2.37563 0.00000 0.00000 0.00000 2.37563 0.00000 0.00000 2.37563 0.00000 0.00000 0.00000 -4.75126 0.00000 0.00000 -4.75126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.483 0.000 0.000 -694.483 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.308 0.000 0.000 -16.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387409E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387409E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545172E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545172E-02 :DEN : DENSITY INTEGRALS = -5974.757501 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504603 -3.5504603 -3.5424824 -3.5424824 -3.5410176 :EIG00006: -3.5392080 -2.9736840 -2.9733163 -2.1787294 -2.1786770 :EIG00011: -2.1781423 -2.1779877 -2.1772077 -2.1772077 -2.1770755 :EIG00016: -2.1770755 -2.1760866 -2.1760492 -0.4963166 -0.3971025 :EIG00021: -0.0042649 0.0928482 0.1389076 0.1389076 0.1747919 :EIG00026: 0.2345634 0.2345634 0.2747152 0.2942018 0.3494454 :EIG00031: 0.3573394 0.3573394 0.3963902 0.4764460 0.5779622 :EIG00036: 0.5779622 0.6146049 0.7296529 0.7630391 0.8250520 :EIG00041: 0.8250520 0.8257750 0.9270728 1.0975033 1.1368293 :EIG00046: 1.1368293 1.1624588 1.2066499 1.2195456 1.2195456 :EIG00051: 1.3338790 1.3739602 1.5010026 1.5082372 1.5082372 :EIG00056: 1.6336788 1.6336788 1.6419413 1.7082995 1.7082995 :EIG00061: 1.7564304 1.7744549 1.8146206 1.9698020 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181997 0.245655 2.00000000 :BAN00027: 27 0.209237 0.251951 2.00000000 :BAN00028: 28 0.217470 0.298418 2.00000000 :BAN00029: 29 0.223652 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349446 1.95517678 :BAN00031: 31 0.288323 0.367000 1.88905695 :BAN00032: 32 0.288414 0.371031 1.86207096 :BAN00033: 33 0.323834 0.460574 0.18063151 :BAN00034: 34 0.324585 0.484716 0.11306381 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816523 0.00000000 :BAN00039: 39 0.691316 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.511871 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797356 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130982 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526746966 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443778750 Ry :2S 001: 2S -59.370509580 Ry :2PP001: 2P* -51.072477267 Ry :2P 001: 2P -50.155074909 Ry :3S 001: 3S -6.038056629 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.548 0.000 0.000 548.548 :1S 002: 1S -860.283040061 Ry :2S 002: 2S -108.414972347 Ry :2PP002: 2P* -96.771584356 Ry :2P 002: 2P -94.084292152 Ry :3S 002: 3S -13.171702037 Ry :3PP002: 3P* -9.260648589 Ry :3P 002: 3P -8.891592586 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962893 0.000000 14883.123657 14889.086550 :RTO002: 2 39.158177 0.000000 34991.582898 35030.741075 :RTO003: 3 13.991725 0.000000 0.000000 13.991725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489002 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191983 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534857 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191899 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0004348 for atom 1 spin 1) 0.0001893 :BIG check (qbig,qrms,qtot) 0.145D-03 0.184D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.154D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.610D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.254D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.165D+01 :INFO : Block 4 0.279D+01 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 0.9971 Expected 0.0231 Next 0.0153 All 0.9968 :INFO : Bounds 0.592D-01 0.200D+00 0.655D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 4.667 RED 0.997 PRED 0.023 NEXT 0.015 :INFO : DMIXM and Projections 0.592D-01 0.153D-01 :DIRP : |BROYD|= 0.369D-04 |PRATT|= 0.121D-03 ANGLE= 113.6 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.560D-03 ANGLE= 129.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552936 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487729 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191914 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.935 0.000 0.000 -145.935 partial forces :FOR003: 3.ATOM 16.308 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.935 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.935000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.308000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE191:191. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51653 *10**21 V / m**2 V20 TOT/SRF= 0.44732 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25826 0.00000 0.00000 -0.25826 0.00000 0.00000 0.00000 -0.25826 0.00000 0.00000 -0.25826 0.00000 0.00000 0.00000 0.51653 0.00000 0.00000 0.51653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75180 *10**21 V / m**2 V20 TOT/SRF= -4.11518 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37590 0.00000 0.00000 2.37590 0.00000 0.00000 0.00000 2.37590 0.00000 0.00000 2.37590 0.00000 0.00000 0.00000 -4.75180 0.00000 0.00000 -4.75180 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11052 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11052 0.00000 0.00000 -0.11052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.510 0.000 0.000 -694.510 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.306 0.000 0.000 -16.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059364E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545189E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545189E-02 :DEN : DENSITY INTEGRALS = -5974.757438 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504606 -3.5504606 -3.5424827 -3.5424827 -3.5410166 :EIG00006: -3.5392070 -2.9736834 -2.9733157 -2.1787306 -2.1786782 :EIG00011: -2.1781435 -2.1779889 -2.1772088 -2.1772088 -2.1770766 :EIG00016: -2.1770766 -2.1760877 -2.1760503 -0.4963172 -0.3971031 :EIG00021: -0.0042649 0.0928478 0.1389076 0.1389076 0.1747911 :EIG00026: 0.2345633 0.2345633 0.2747158 0.2942024 0.3494450 :EIG00031: 0.3573395 0.3573395 0.3963895 0.4764459 0.5779621 :EIG00036: 0.5779621 0.6146048 0.7296525 0.7630395 0.8250520 :EIG00041: 0.8250520 0.8257751 0.9270729 1.0975037 1.1368294 :EIG00046: 1.1368294 1.1624596 1.2066501 1.2195456 1.2195456 :EIG00051: 1.3338789 1.3739599 1.5010023 1.5082372 1.5082372 :EIG00056: 1.6336789 1.6336789 1.6419409 1.7082997 1.7082997 :EIG00061: 1.7564308 1.7744548 1.8146206 1.9698023 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181996 0.245654 2.00000000 :BAN00027: 27 0.209236 0.251951 2.00000000 :BAN00028: 28 0.217470 0.298418 2.00000000 :BAN00029: 29 0.223652 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349446 1.95517580 :BAN00031: 31 0.288323 0.367000 1.88905988 :BAN00032: 32 0.288414 0.371031 1.86207190 :BAN00033: 33 0.323834 0.460574 0.18062877 :BAN00034: 34 0.324585 0.484715 0.11306365 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816523 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156089 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512285 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849616 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797357 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619198 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130982 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999998 :SUM : SUM OF EIGENVALUES = -94.526771061 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443779118 Ry :2S 001: 2S -59.370509789 Ry :2PP001: 2P* -51.072477498 Ry :2P 001: 2P -50.155075139 Ry :3S 001: 3S -6.038056513 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.554 0.000 0.000 548.554 :1S 002: 1S -860.283040768 Ry :2S 002: 2S -108.414973148 Ry :2PP002: 2P* -96.771585133 Ry :2P 002: 2P -94.084292932 Ry :3S 002: 3S -13.171703219 Ry :3PP002: 3P* -9.260649767 Ry :3P 002: 3P -8.891593769 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962892 0.000000 14883.123664 14889.086556 :RTO002: 2 39.158204 0.000000 34991.582930 35030.741134 :RTO003: 3 13.991723 0.000000 0.000000 13.991723 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501353 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552810 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191977 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552936 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487729 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191914 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001230 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0004339 for atom 1 spin 1) 0.0001902 :BIG check (qbig,qrms,qtot) 0.145D-03 0.184D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.616D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.163D+01 :INFO : Block 4 0.286D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.0082 Expected 0.0153 Next 0.0117 All 1.0090 :INFO : Bounds 0.586D-01 0.200D+00 0.854D+01 0.586D-01 :DIRM : MEMORY 8/8 RESCALE 4.611 RED 1.008 PRED 0.015 NEXT 0.012 :INFO : DMIXM and Projections 0.586D-01 0.117D-01 :DIRP : |BROYD|= 0.685D-04 |PRATT|= 0.119D-03 ANGLE= 95.5 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.560D-03 ANGLE= 110.7 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552909 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.956 0.000 0.000 -145.956 partial forces :FOR003: 3.ATOM 16.306 0.000 0.000 -16.306 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 -145.956 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.306 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 -145.956000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.306000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE192:192. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51586 *10**21 V / m**2 V20 TOT/SRF= 0.44674 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25793 0.00000 0.00000 -0.25793 0.00000 0.00000 0.00000 -0.25793 0.00000 0.00000 -0.25793 0.00000 0.00000 0.00000 0.51586 0.00000 0.00000 0.51586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75267 *10**21 V / m**2 V20 TOT/SRF= -4.11593 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37633 0.00000 0.00000 2.37633 0.00000 0.00000 0.00000 2.37633 0.00000 0.00000 2.37633 0.00000 0.00000 0.00000 -4.75267 0.00000 0.00000 -4.75267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.414 0.000 0.000 -694.414 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.313 0.000 0.000 -16.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059172E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059172E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545230E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545230E-02 :DEN : DENSITY INTEGRALS = -5974.757432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504615 -3.5504615 -3.5424837 -3.5424837 -3.5410168 :EIG00006: -3.5392072 -2.9736844 -2.9733167 -2.1787299 -2.1786775 :EIG00011: -2.1781427 -2.1779881 -2.1772079 -2.1772079 -2.1770757 :EIG00016: -2.1770757 -2.1760867 -2.1760493 -0.4963167 -0.3971026 :EIG00021: -0.0042649 0.0928476 0.1389075 0.1389075 0.1747903 :EIG00026: 0.2345634 0.2345634 0.2747156 0.2942022 0.3494442 :EIG00031: 0.3573393 0.3573393 0.3963885 0.4764459 0.5779622 :EIG00036: 0.5779622 0.6146051 0.7296525 0.7630397 0.8250520 :EIG00041: 0.8250520 0.8257754 0.9270731 1.0975036 1.1368296 :EIG00046: 1.1368296 1.1624599 1.2066501 1.2195457 1.2195457 :EIG00051: 1.3338790 1.3739601 1.5010023 1.5082373 1.5082373 :EIG00056: 1.6336789 1.6336789 1.6419411 1.7082997 1.7082997 :EIG00061: 1.7564311 1.7744550 1.8146203 1.9698023 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181996 0.245655 2.00000000 :BAN00027: 27 0.209236 0.251950 2.00000000 :BAN00028: 28 0.217470 0.298418 2.00000000 :BAN00029: 29 0.223652 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349445 1.95517477 :BAN00031: 31 0.288322 0.367000 1.88906256 :BAN00032: 32 0.288414 0.371031 1.86207274 :BAN00033: 33 0.323833 0.460574 0.18062701 :BAN00034: 34 0.324585 0.484715 0.11306291 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816523 0.00000000 :BAN00039: 39 0.691316 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512460 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797370 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526768531 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443782200 Ry :2S 001: 2S -59.370511678 Ry :2PP001: 2P* -51.072479544 Ry :2P 001: 2P -50.155077171 Ry :3S 001: 3S -6.038057232 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.490 0.000 0.000 548.490 :1S 002: 1S -860.283039318 Ry :2S 002: 2S -108.414972066 Ry :2PP002: 2P* -96.771583997 Ry :2P 002: 2P -94.084291803 Ry :3S 002: 3S -13.171702335 Ry :3PP002: 3P* -9.260648878 Ry :3P 002: 3P -8.891592877 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962895 0.000000 14883.123612 14889.086507 :RTO002: 2 39.158188 0.000000 34991.582917 35030.741105 :RTO003: 3 13.991729 0.000000 0.000000 13.991729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552867 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191974 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552909 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004344 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001181 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000137 :DIS : CHARGE DISTANCE ( 0.0004344 for atom 1 spin 1) 0.0001887 :BIG check (qbig,qrms,qtot) 0.145D-03 0.184D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.619D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.162D+01 :INFO : Block 4 0.294D+01 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 1.0044 Expected 0.0117 Next 0.0114 All 1.0054 :INFO : Bounds 0.583D-01 0.200D+00 0.879D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 4.558 RED 1.004 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.583D-01 0.114D-01 :DIRP : |BROYD|= 0.126D-04 |PRATT|= 0.118D-03 ANGLE= 81.1 DEGREES :DIRB : |BROYD|= 0.204D-04 |PRATT|= 0.560D-03 ANGLE= 66.2 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534849 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487747 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.924 0.000 0.000 -145.924 partial forces :FOR003: 3.ATOM 16.313 0.000 0.000 -16.313 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 -145.924 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.313 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 -145.924000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.313000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE193:193. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51599 *10**21 V / m**2 V20 TOT/SRF= 0.44686 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25799 0.00000 0.00000 -0.25799 0.00000 0.00000 0.00000 -0.25799 0.00000 0.00000 -0.25799 0.00000 0.00000 0.00000 0.51599 0.00000 0.00000 0.51599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75251 *10**21 V / m**2 V20 TOT/SRF= -4.11580 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37626 0.00000 0.00000 2.37626 0.00000 0.00000 0.00000 2.37626 0.00000 0.00000 2.37626 0.00000 0.00000 0.00000 -4.75251 0.00000 0.00000 -4.75251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.429 0.000 0.000 -694.429 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.311 0.000 0.000 -16.311 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387077E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387077E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059205E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059205E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545222E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545222E-02 :DEN : DENSITY INTEGRALS = -5974.757422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504616 -3.5504616 -3.5424837 -3.5424837 -3.5410170 :EIG00006: -3.5392074 -2.9736842 -2.9733165 -2.1787300 -2.1786776 :EIG00011: -2.1781428 -2.1779882 -2.1772080 -2.1772080 -2.1770758 :EIG00016: -2.1770758 -2.1760868 -2.1760494 -0.4963168 -0.3971027 :EIG00021: -0.0042649 0.0928476 0.1389075 0.1389075 0.1747903 :EIG00026: 0.2345633 0.2345633 0.2747155 0.2942021 0.3494442 :EIG00031: 0.3573392 0.3573392 0.3963885 0.4764459 0.5779621 :EIG00036: 0.5779621 0.6146051 0.7296524 0.7630396 0.8250520 :EIG00041: 0.8250520 0.8257753 0.9270731 1.0975036 1.1368296 :EIG00046: 1.1368296 1.1624598 1.2066501 1.2195457 1.2195457 :EIG00051: 1.3338789 1.3739601 1.5010023 1.5082373 1.5082373 :EIG00056: 1.6336789 1.6336789 1.6419410 1.7082997 1.7082997 :EIG00061: 1.7564310 1.7744550 1.8146203 1.9698023 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181996 0.245654 2.00000000 :BAN00027: 27 0.209236 0.251950 2.00000000 :BAN00028: 28 0.217470 0.298418 2.00000000 :BAN00029: 29 0.223652 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349445 1.95517483 :BAN00031: 31 0.288322 0.367000 1.88906238 :BAN00032: 32 0.288414 0.371031 1.86207267 :BAN00033: 33 0.323833 0.460574 0.18062723 :BAN00034: 34 0.324584 0.484715 0.11306290 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816523 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156095 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512423 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797369 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526772700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443781973 Ry :2S 001: 2S -59.370511657 Ry :2PP001: 2P* -51.072479499 Ry :2P 001: 2P -50.155077127 Ry :3S 001: 3S -6.038057310 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.500 0.000 0.000 548.500 :1S 002: 1S -860.283039604 Ry :2S 002: 2S -108.414972277 Ry :2PP002: 2P* -96.771584219 Ry :2P 002: 2P -94.084292024 Ry :3S 002: 3S -13.171702475 Ry :3PP002: 3P* -9.260649018 Ry :3P 002: 3P -8.891593017 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962894 0.000000 14883.123625 14889.086520 :RTO002: 2 39.158190 0.000000 34991.582921 35030.741111 :RTO003: 3 13.991728 0.000000 0.000000 13.991728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501312 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552868 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534849 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487747 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004354 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001186 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000136 :DIS : CHARGE DISTANCE ( 0.0004354 for atom 1 spin 1) 0.0001892 :BIG check (qbig,qrms,qtot) 0.145D-03 0.184D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.619D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.161D+01 :INFO : Block 4 0.302D+01 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.9992 Expected 0.0114 Next 0.0112 All 0.9993 :INFO : Bounds 0.583D-01 0.200D+00 0.895D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 4.506 RED 0.999 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.583D-01 0.112D-01 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.116D-03 ANGLE= 70.6 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.559D-03 ANGLE= 61.9 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534836 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487745 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.929 0.000 0.000 -145.929 partial forces :FOR003: 3.ATOM 16.311 0.000 0.000 -16.311 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.929 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.311 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.311000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE194:194. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51608 *10**21 V / m**2 V20 TOT/SRF= 0.44694 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25804 0.00000 0.00000 -0.25804 0.00000 0.00000 0.00000 -0.25804 0.00000 0.00000 -0.25804 0.00000 0.00000 0.00000 0.51608 0.00000 0.00000 0.51608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75244 *10**21 V / m**2 V20 TOT/SRF= -4.11573 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37622 0.00000 0.00000 2.37622 0.00000 0.00000 0.00000 2.37622 0.00000 0.00000 2.37622 0.00000 0.00000 0.00000 -4.75244 0.00000 0.00000 -4.75244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.480 0.000 0.000 -694.480 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.308 0.000 0.000 -16.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545216E-02 :DEN : DENSITY INTEGRALS = -5974.757396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504618 -3.5504618 -3.5424839 -3.5424839 -3.5410172 :EIG00006: -3.5392076 -2.9736834 -2.9733157 -2.1787303 -2.1786779 :EIG00011: -2.1781431 -2.1779885 -2.1772083 -2.1772083 -2.1770761 :EIG00016: -2.1770761 -2.1760871 -2.1760498 -0.4963173 -0.3971030 :EIG00021: -0.0042650 0.0928470 0.1389070 0.1389070 0.1747898 :EIG00026: 0.2345629 0.2345629 0.2747154 0.2942018 0.3494438 :EIG00031: 0.3573389 0.3573389 0.3963882 0.4764460 0.5779621 :EIG00036: 0.5779621 0.6146049 0.7296520 0.7630395 0.8250520 :EIG00041: 0.8250520 0.8257752 0.9270731 1.0975042 1.1368295 :EIG00046: 1.1368295 1.1624601 1.2066503 1.2195457 1.2195457 :EIG00051: 1.3338791 1.3739598 1.5010021 1.5082374 1.5082374 :EIG00056: 1.6336790 1.6336790 1.6419402 1.7082995 1.7082995 :EIG00061: 1.7564311 1.7744546 1.8146204 1.9698028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181996 0.245654 2.00000000 :BAN00027: 27 0.209235 0.251950 2.00000000 :BAN00028: 28 0.217470 0.298417 2.00000000 :BAN00029: 29 0.223651 0.316593 2.00000000 :BAN00030: 30 0.232005 0.349445 1.95517445 :BAN00031: 31 0.288322 0.367000 1.88906335 :BAN00032: 32 0.288413 0.371031 1.86207342 :BAN00033: 33 0.323833 0.460574 0.18062614 :BAN00034: 34 0.324584 0.484715 0.11306263 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816522 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512408 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797362 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619196 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526788141 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443781963 Ry :2S 001: 2S -59.370511417 Ry :2PP001: 2P* -51.072479278 Ry :2P 001: 2P -50.155076905 Ry :3S 001: 3S -6.038057469 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.529 0.000 0.000 548.529 :1S 002: 1S -860.283040094 Ry :2S 002: 2S -108.414972709 Ry :2PP002: 2P* -96.771584663 Ry :2P 002: 2P -94.084292466 Ry :3S 002: 3S -13.171702783 Ry :3PP002: 3P* -9.260649326 Ry :3P 002: 3P -8.891593324 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962901 0.000000 14883.123631 14889.086532 :RTO002: 2 39.158197 0.000000 34991.582947 35030.741144 :RTO003: 3 13.991724 0.000000 0.000000 13.991724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534836 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487745 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000124 :DIS : CHARGE DISTANCE ( 0.0004321 for atom 1 spin 1) 0.0001877 :BIG check (qbig,qrms,qtot) 0.144D-03 0.183D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.618D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.160D+01 :INFO : Block 4 0.311D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 0.9972 Expected 0.0112 Next 0.0110 All 0.9981 :INFO : Bounds 0.585D-01 0.200D+00 0.911D+01 0.585D-01 :DIRM : MEMORY 8/8 RESCALE 4.457 RED 0.997 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.585D-01 0.110D-01 :DIRP : |BROYD|= 0.919D-05 |PRATT|= 0.115D-03 ANGLE= 139.8 DEGREES :DIRB : |BROYD|= 0.304D-04 |PRATT|= 0.559D-03 ANGLE= 156.5 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534846 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487740 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.951 0.000 0.000 -145.951 partial forces :FOR003: 3.ATOM 16.308 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.951 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.308000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE195:195. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51603 *10**21 V / m**2 V20 TOT/SRF= 0.44690 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25802 0.00000 0.00000 -0.25802 0.00000 0.00000 0.00000 -0.25802 0.00000 0.00000 -0.25802 0.00000 0.00000 0.00000 0.51603 0.00000 0.00000 0.51603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75244 *10**21 V / m**2 V20 TOT/SRF= -4.11573 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37622 0.00000 0.00000 2.37622 0.00000 0.00000 0.00000 2.37622 0.00000 0.00000 2.37622 0.00000 0.00000 0.00000 -4.75244 0.00000 0.00000 -4.75244 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.470 0.000 0.000 -694.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.309 0.000 0.000 -16.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387085E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387085E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059244E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059244E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545216E-02 :DEN : DENSITY INTEGRALS = -5974.757406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504617 -3.5504617 -3.5424838 -3.5424838 -3.5410171 :EIG00006: -3.5392075 -2.9736836 -2.9733159 -2.1787303 -2.1786779 :EIG00011: -2.1781431 -2.1779885 -2.1772083 -2.1772083 -2.1770761 :EIG00016: -2.1770761 -2.1760871 -2.1760498 -0.4963171 -0.3971030 :EIG00021: -0.0042649 0.0928472 0.1389072 0.1389072 0.1747900 :EIG00026: 0.2345630 0.2345630 0.2747155 0.2942019 0.3494440 :EIG00031: 0.3573390 0.3573390 0.3963883 0.4764459 0.5779620 :EIG00036: 0.5779620 0.6146049 0.7296521 0.7630396 0.8250520 :EIG00041: 0.8250520 0.8257752 0.9270730 1.0975040 1.1368295 :EIG00046: 1.1368295 1.1624600 1.2066502 1.2195457 1.2195457 :EIG00051: 1.3338790 1.3739599 1.5010022 1.5082373 1.5082373 :EIG00056: 1.6336790 1.6336790 1.6419406 1.7082996 1.7082996 :EIG00061: 1.7564311 1.7744548 1.8146204 1.9698026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181996 0.245654 2.00000000 :BAN00027: 27 0.209235 0.251950 2.00000000 :BAN00028: 28 0.217470 0.298418 2.00000000 :BAN00029: 29 0.223651 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349445 1.95517465 :BAN00031: 31 0.288322 0.367000 1.88906272 :BAN00032: 32 0.288413 0.371031 1.86207311 :BAN00033: 33 0.323833 0.460574 0.18062675 :BAN00034: 34 0.324584 0.484715 0.11306276 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816522 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512412 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849613 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797361 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526784740 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443781582 Ry :2S 001: 2S -59.370511435 Ry :2PP001: 2P* -51.072479250 Ry :2P 001: 2P -50.155076881 Ry :3S 001: 3S -6.038057430 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.523 0.000 0.000 548.523 :1S 002: 1S -860.283039810 Ry :2S 002: 2S -108.414972468 Ry :2PP002: 2P* -96.771584410 Ry :2P 002: 2P -94.084292214 Ry :3S 002: 3S -13.171702787 Ry :3PP002: 3P* -9.260649331 Ry :3P 002: 3P -8.891593333 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962897 0.000000 14883.123624 14889.086521 :RTO002: 2 39.158199 0.000000 34991.582918 35030.741116 :RTO003: 3 13.991725 0.000000 0.000000 13.991725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552880 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489002 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191966 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534846 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487740 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000128 :DIS : CHARGE DISTANCE ( 0.0004342 for atom 1 spin 1) 0.0001888 :BIG check (qbig,qrms,qtot) 0.145D-03 0.184D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.620D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.321D+01 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 1.0039 Expected 0.0110 Next 0.0107 All 1.0034 :INFO : Bounds 0.583D-01 0.200D+00 0.930D+01 0.583D-01 :DIRM : MEMORY 8/8 RESCALE 4.407 RED 1.004 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.583D-01 0.107D-01 :DIRP : |BROYD|= 0.596D-05 |PRATT|= 0.114D-03 ANGLE= 151.8 DEGREES :DIRB : |BROYD|= 0.246D-04 |PRATT|= 0.559D-03 ANGLE= 161.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534848 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552920 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487736 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.947 0.000 0.000 -145.947 partial forces :FOR003: 3.ATOM 16.309 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.947 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.947000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.309000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE196:196. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51606 *10**21 V / m**2 V20 TOT/SRF= 0.44692 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25803 0.00000 0.00000 -0.25803 0.00000 0.00000 0.00000 -0.25803 0.00000 0.00000 -0.25803 0.00000 0.00000 0.00000 0.51606 0.00000 0.00000 0.51606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75242 *10**21 V / m**2 V20 TOT/SRF= -4.11571 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37621 0.00000 0.00000 2.37621 0.00000 0.00000 0.00000 2.37621 0.00000 0.00000 2.37621 0.00000 0.00000 0.00000 -4.75242 0.00000 0.00000 -4.75242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.470 0.000 0.000 -694.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.310 0.000 0.000 -16.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059248E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545216E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545216E-02 :DEN : DENSITY INTEGRALS = -5974.757406 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504614 -3.5504614 -3.5424836 -3.5424836 -3.5410171 :EIG00006: -3.5392075 -2.9736835 -2.9733158 -2.1787305 -2.1786781 :EIG00011: -2.1781433 -2.1779887 -2.1772085 -2.1772085 -2.1770763 :EIG00016: -2.1770763 -2.1760873 -2.1760500 -0.4963172 -0.3971030 :EIG00021: -0.0042649 0.0928475 0.1389073 0.1389073 0.1747903 :EIG00026: 0.2345631 0.2345631 0.2747155 0.2942020 0.3494443 :EIG00031: 0.3573391 0.3573391 0.3963886 0.4764459 0.5779620 :EIG00036: 0.5779620 0.6146049 0.7296523 0.7630396 0.8250520 :EIG00041: 0.8250520 0.8257752 0.9270730 1.0975039 1.1368295 :EIG00046: 1.1368295 1.1624600 1.2066502 1.2195457 1.2195457 :EIG00051: 1.3338789 1.3739598 1.5010023 1.5082373 1.5082373 :EIG00056: 1.6336789 1.6336789 1.6419407 1.7082997 1.7082997 :EIG00061: 1.7564311 1.7744548 1.8146204 1.9698025 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181996 0.245654 2.00000000 :BAN00027: 27 0.209236 0.251950 2.00000000 :BAN00028: 28 0.217470 0.298418 2.00000000 :BAN00029: 29 0.223651 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349445 1.95517510 :BAN00031: 31 0.288322 0.367000 1.88906140 :BAN00032: 32 0.288414 0.371031 1.86207284 :BAN00033: 33 0.323833 0.460574 0.18062765 :BAN00034: 34 0.324584 0.484715 0.11306301 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816522 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512346 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797357 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526783438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443781326 Ry :2S 001: 2S -59.370511302 Ry :2PP001: 2P* -51.072479104 Ry :2P 001: 2P -50.155076736 Ry :3S 001: 3S -6.038057252 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.523 0.000 0.000 548.523 :1S 002: 1S -860.283039915 Ry :2S 002: 2S -108.414972576 Ry :2PP002: 2P* -96.771584514 Ry :2P 002: 2P -94.084292319 Ry :3S 002: 3S -13.171702983 Ry :3PP002: 3P* -9.260649528 Ry :3P 002: 3P -8.891593531 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962895 0.000000 14883.123618 14889.086513 :RTO002: 2 39.158202 0.000000 34991.582901 35030.741104 :RTO003: 3 13.991724 0.000000 0.000000 13.991724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191969 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534848 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552920 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487736 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004345 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000130 :DIS : CHARGE DISTANCE ( 0.0004345 for atom 1 spin 1) 0.0001894 :BIG check (qbig,qrms,qtot) 0.145D-03 0.184D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.156D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.621D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.548D+00 :INFO : Block 3 0.158D+01 :INFO : Block 4 0.333D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.0029 Expected 0.0107 Next 0.0111 All 1.0025 :INFO : Bounds 0.581D-01 0.200D+00 0.901D+01 0.581D-01 :DIRM : MEMORY 8/8 RESCALE 4.355 RED 1.003 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.581D-01 0.111D-01 :DIRP : |BROYD|= 0.344D-05 |PRATT|= 0.112D-03 ANGLE= 54.5 DEGREES :DIRB : |BROYD|= 0.865D-05 |PRATT|= 0.558D-03 ANGLE= 53.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534841 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552923 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.947 0.000 0.000 -145.947 partial forces :FOR003: 3.ATOM 16.310 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.947 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.947000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.310000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE197:197. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51613 *10**21 V / m**2 V20 TOT/SRF= 0.44699 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25807 0.00000 0.00000 -0.25807 0.00000 0.00000 0.00000 -0.25807 0.00000 0.00000 -0.25807 0.00000 0.00000 0.00000 0.51613 0.00000 0.00000 0.51613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75245 *10**21 V / m**2 V20 TOT/SRF= -4.11574 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37622 0.00000 0.00000 2.37622 0.00000 0.00000 0.00000 2.37622 0.00000 0.00000 2.37622 0.00000 0.00000 0.00000 -4.75245 0.00000 0.00000 -4.75245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.459 0.000 0.000 -694.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.310 0.000 0.000 -16.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387075E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387075E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545217E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545217E-02 :DEN : DENSITY INTEGRALS = -5974.757417 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36830 -0.60061 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504610 -3.5504610 -3.5424831 -3.5424831 -3.5410168 :EIG00006: -3.5392072 -2.9736838 -2.9733161 -2.1787305 -2.1786781 :EIG00011: -2.1781433 -2.1779887 -2.1772085 -2.1772085 -2.1770764 :EIG00016: -2.1770764 -2.1760873 -2.1760500 -0.4963171 -0.3971030 :EIG00021: -0.0042649 0.0928477 0.1389075 0.1389075 0.1747907 :EIG00026: 0.2345632 0.2345632 0.2747157 0.2942022 0.3494447 :EIG00031: 0.3573393 0.3573393 0.3963891 0.4764459 0.5779621 :EIG00036: 0.5779621 0.6146050 0.7296525 0.7630396 0.8250521 :EIG00041: 0.8250521 0.8257752 0.9270730 1.0975038 1.1368295 :EIG00046: 1.1368295 1.1624600 1.2066502 1.2195457 1.2195457 :EIG00051: 1.3338789 1.3739599 1.5010023 1.5082373 1.5082373 :EIG00056: 1.6336789 1.6336789 1.6419408 1.7082997 1.7082997 :EIG00061: 1.7564310 1.7744548 1.8146205 1.9698025 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178395 2.00000000 :BAN00025: 25 0.140719 0.207414 2.00000000 :BAN00026: 26 0.181996 0.245654 2.00000000 :BAN00027: 27 0.209236 0.251951 2.00000000 :BAN00028: 28 0.217470 0.298418 2.00000000 :BAN00029: 29 0.223652 0.316593 2.00000000 :BAN00030: 30 0.232006 0.349446 1.95517559 :BAN00031: 31 0.288323 0.367000 1.88906013 :BAN00032: 32 0.288414 0.371031 1.86207250 :BAN00033: 33 0.323834 0.460574 0.18062841 :BAN00034: 34 0.324585 0.484715 0.11306336 :BAN00035: 35 0.404283 0.577962 0.00000000 :BAN00036: 36 0.404307 0.578093 0.00000000 :BAN00037: 37 0.614605 0.792995 0.00000000 :BAN00038: 38 0.626739 0.816523 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3545 1.2624 1.2169 2.3934 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1568 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.512286 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849615 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6055 0.1383 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.797360 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130983 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526774672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443781169 Ry :2S 001: 2S -59.370510965 Ry :2PP001: 2P* -51.072478789 Ry :2P 001: 2P -50.155076420 Ry :3S 001: 3S -6.038056859 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.517 0.000 0.000 548.517 :1S 002: 1S -860.283040191 Ry :2S 002: 2S -108.414972799 Ry :2PP002: 2P* -96.771584750 Ry :2P 002: 2P -94.084292554 Ry :3S 002: 3S -13.171703004 Ry :3PP002: 3P* -9.260649548 Ry :3P 002: 3P -8.891593547 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962894 0.000000 14883.123630 14889.086524 :RTO002: 2 39.158201 0.000000 34991.582924 35030.741125 :RTO003: 3 13.991726 0.000000 0.000000 13.991726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501331 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534841 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552923 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191919 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004333 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001210 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0004333 for atom 1 spin 1) 0.0001892 :BIG check (qbig,qrms,qtot) 0.144D-03 0.184D-03 0.189D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.156D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.621D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.176D+01 :INFO : Block 4 0.515D+01 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 0.9991 Expected 0.0111 Next 0.1541 All 0.9990 :INFO : Bounds 0.582D-01 0.200D+00 0.649D+00 0.582D-01 :DIRM : MEMORY 8/8 RESCALE 4.602 RED 0.999 PRED 0.011 NEXT 0.154 :INFO : DMIXM and Projections 0.582D-01 0.154D+00 :DIRP : |BROYD|= 0.193D-02 |PRATT|= 0.119D-03 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.805D-02 |PRATT|= 0.560D-03 ANGLE= 16.1 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533615 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488764 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.942 0.000 0.000 -145.942 partial forces :FOR003: 3.ATOM 16.310 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.942 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.310 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.310000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE198:198. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34409E+00 :EFG001: EFG = 0.50455 *10**21 V / m**2 V20 TOT/SRF= 0.43695 -0.00897 V22 TOT/SRF= 0.00000 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 0.50455 0.00000 0.00000 0.50455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.75274 *10**21 V / m**2 V20 TOT/SRF= -4.11599 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37637 0.00000 0.00000 2.37637 0.00000 0.00000 0.00000 2.37637 0.00000 0.00000 2.37637 0.00000 0.00000 0.00000 -4.75274 0.00000 0.00000 -4.75274 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.718 0.000 0.000 -694.718 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.240 0.000 0.000 -16.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545549E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545549E-02 :DEN : DENSITY INTEGRALS = -5974.760520 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60079 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54086 -0.46612 v5,v5c,v5x -1.36838 -0.60079 -0.76760 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504601 -3.5504601 -3.5424816 -3.5424816 -3.5409513 :EIG00006: -3.5391415 -2.9736863 -2.9733187 -2.1786957 -2.1786433 :EIG00011: -2.1781090 -2.1779544 -2.1771737 -2.1771737 -2.1770415 :EIG00016: -2.1770415 -2.1760530 -2.1760156 -0.4963193 -0.3970909 :EIG00021: -0.0042709 0.0928094 0.1389185 0.1389185 0.1747641 :EIG00026: 0.2345725 0.2345725 0.2747472 0.2942338 0.3494165 :EIG00031: 0.3573570 0.3573570 0.3963784 0.4764584 0.5779946 :EIG00036: 0.5779946 0.6146016 0.7296368 0.7630498 0.8250460 :EIG00041: 0.8250460 0.8257913 0.9270802 1.0975190 1.1368251 :EIG00046: 1.1368251 1.1624571 1.2066609 1.2195543 1.2195543 :EIG00051: 1.3338974 1.3739665 1.5009888 1.5082442 1.5082442 :EIG00056: 1.6336845 1.6336845 1.6419106 1.7082873 1.7082873 :EIG00061: 1.7564421 1.7744578 1.8146284 1.9698137 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125056 0.178401 2.00000000 :BAN00025: 25 0.140732 0.207434 2.00000000 :BAN00026: 26 0.181997 0.245664 2.00000000 :BAN00027: 27 0.209215 0.251944 2.00000000 :BAN00028: 28 0.217475 0.298445 2.00000000 :BAN00029: 29 0.223643 0.316618 2.00000000 :BAN00030: 30 0.231985 0.349417 1.95510528 :BAN00031: 31 0.288324 0.367014 1.88931614 :BAN00032: 32 0.288407 0.371043 1.86209924 :BAN00033: 33 0.323862 0.460593 0.18042887 :BAN00034: 34 0.324613 0.484723 0.11305048 :BAN00035: 35 0.404300 0.577995 0.00000000 :BAN00036: 36 0.404325 0.578125 0.00000000 :BAN00037: 37 0.614602 0.793002 0.00000000 :BAN00038: 38 0.626751 0.816516 0.00000000 :BAN00039: 39 0.691336 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3544 1.2628 1.2169 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1356 6.1567 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.533282 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849550 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5595 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1383 0.0583 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.798170 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619187 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525770663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5432378188 = 26.1658006283 sum_i Sigma_oo(i)*n(i)/2= 81.8206175997 *n/2= 81.8382747501 :EORB -0.63135883914 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443767722 Ry :2S 001: 2S -59.370448806 Ry :2PP001: 2P* -51.072421624 Ry :2P 001: 2P -50.155018822 Ry :3S 001: 3S -6.038028625 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.814 0.000 0.000 548.814 :1S 002: 1S -860.283016007 Ry :2S 002: 2S -108.414952080 Ry :2PP002: 2P* -96.771563963 Ry :2P 002: 2P -94.084271776 Ry :3S 002: 3S -13.171667907 Ry :3PP002: 3P* -9.260614382 Ry :3P 002: 3P -8.891558099 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963401 0.000000 14883.122609 14889.086010 :RTO002: 2 39.157588 0.000000 34991.585079 35030.742667 :RTO003: 3 13.991783 0.000000 0.000000 13.991783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552964 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191869 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533615 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488764 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000548 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0000548 for atom 2 spin 1) 0.0000372 :BIG check (qbig,qrms,qtot) 0.183D-04 0.280D-04 0.372D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.629D-03 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.713D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.262D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 0.2970 Expected 0.1541 Next 0.9946 All 0.1362 :INFO : Bounds 0.116D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.074 RED 0.297 PRED 0.154 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.718D-04 |PRATT|= 0.734D-04 ANGLE= 14.1 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.131D-03 ANGLE= 29.9 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488733 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.904 0.000 0.000 -145.904 partial forces :FOR003: 3.ATOM 16.240 0.000 0.000 -16.240 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 -145.904 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.240 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 -145.904000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.240000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE199:199. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34409E+00 :EFG001: EFG = 0.50513 *10**21 V / m**2 V20 TOT/SRF= 0.43746 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25257 0.00000 0.00000 -0.25257 0.00000 0.00000 0.00000 -0.25257 0.00000 0.00000 -0.25257 0.00000 0.00000 0.00000 0.50513 0.00000 0.00000 0.50513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.75452 *10**21 V / m**2 V20 TOT/SRF= -4.11754 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37726 0.00000 0.00000 2.37726 0.00000 0.00000 0.00000 2.37726 0.00000 0.00000 2.37726 0.00000 0.00000 0.00000 -4.75452 0.00000 0.00000 -4.75452 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.879 0.000 0.000 -694.879 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.244 0.000 0.000 -16.244 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545631E-02 :DEN : DENSITY INTEGRALS = -5974.760878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54086 -0.60078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54086 -0.46612 v5,v5c,v5x -1.36838 -0.60078 -0.76759 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504546 -3.5504546 -3.5424762 -3.5424762 -3.5409488 :EIG00006: -3.5391390 -2.9736835 -2.9733159 -2.1786963 -2.1786438 :EIG00011: -2.1781095 -2.1779549 -2.1771737 -2.1771737 -2.1770416 :EIG00016: -2.1770416 -2.1760530 -2.1760156 -0.4963202 -0.3970919 :EIG00021: -0.0042702 0.0928117 0.1389198 0.1389198 0.1747683 :EIG00026: 0.2345731 0.2345731 0.2747491 0.2942357 0.3494214 :EIG00031: 0.3573591 0.3573591 0.3963839 0.4764591 0.5779953 :EIG00036: 0.5779953 0.6146016 0.7296382 0.7630503 0.8250468 :EIG00041: 0.8250468 0.8257907 0.9270805 1.0975199 1.1368253 :EIG00046: 1.1368253 1.1624583 1.2066618 1.2195545 1.2195545 :EIG00051: 1.3338977 1.3739659 1.5009891 1.5082447 1.5082447 :EIG00056: 1.6336850 1.6336850 1.6419105 1.7082884 1.7082884 :EIG00061: 1.7564421 1.7744576 1.8146299 1.9698143 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125057 0.178401 2.00000000 :BAN00025: 25 0.140732 0.207436 2.00000000 :BAN00026: 26 0.181998 0.245665 2.00000000 :BAN00027: 27 0.209218 0.251947 2.00000000 :BAN00028: 28 0.217478 0.298448 2.00000000 :BAN00029: 29 0.223645 0.316619 2.00000000 :BAN00030: 30 0.231986 0.349422 1.95511082 :BAN00031: 31 0.288327 0.367016 1.88930148 :BAN00032: 32 0.288410 0.371045 1.86209613 :BAN00033: 33 0.323865 0.460594 0.18043720 :BAN00034: 34 0.324616 0.484724 0.11305437 :BAN00035: 35 0.404303 0.577995 0.00000000 :BAN00036: 36 0.404328 0.578126 0.00000000 :BAN00037: 37 0.614602 0.793002 0.00000000 :BAN00038: 38 0.626752 0.816517 0.00000000 :BAN00039: 39 0.691337 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156240 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1446 4.3350 0.0000 1.3549 1.2639 1.2165 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.555608 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.773159 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527336088 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443756391 Ry :2S 001: 2S -59.370440619 Ry :2PP001: 2P* -51.072413023 Ry :2P 001: 2P -50.155010259 Ry :3S 001: 3S -6.038023953 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.909 0.000 0.000 548.909 :1S 002: 1S -860.283012406 Ry :2S 002: 2S -108.414949150 Ry :2PP002: 2P* -96.771560868 Ry :2P 002: 2P -94.084268702 Ry :3S 002: 3S -13.171668037 Ry :3PP002: 3P* -9.260614526 Ry :3P 002: 3P -8.891558297 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963521 0.000000 14883.122526 14889.086047 :RTO002: 2 39.156339 0.000000 34991.584814 35030.741153 :RTO003: 3 13.991775 0.000000 0.000000 13.991775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191612 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488733 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002444 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000305 :DIS : CHARGE DISTANCE ( 0.0006221 for atom 1 spin 1) 0.0002990 :BIG check (qbig,qrms,qtot) 0.207D-03 0.273D-03 0.299D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.130D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.566D+00 :INFO : Block 3 0.139D+01 :INFO : Block 4 0.249D+01 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 4.4968 Expected 0.9946 Next 0.1901 All 5.1277 :INFO : Bounds 0.503D-01 0.200D+00 0.526D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.039 RED 4.497 PRED 0.995 NEXT 0.190 :INFO : DMIXM and Projections 0.503D-01 0.190D+00 :DIRP : |BROYD|= 0.674D-04 |PRATT|= 0.750D-04 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.334D-03 |PRATT|= 0.335D-03 ANGLE= 48.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.970 0.000 0.000 -145.970 partial forces :FOR003: 3.ATOM 16.244 0.000 0.000 -16.244 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.970 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.244 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.970000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.244000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE200:200. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34409E+00 :EFG001: EFG = 0.50538 *10**21 V / m**2 V20 TOT/SRF= 0.43768 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25269 0.00000 0.00000 -0.25269 0.00000 0.00000 0.00000 -0.25269 0.00000 0.00000 -0.25269 0.00000 0.00000 0.00000 0.50538 0.00000 0.00000 0.50538 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.75356 *10**21 V / m**2 V20 TOT/SRF= -4.11670 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37678 0.00000 0.00000 2.37678 0.00000 0.00000 0.00000 2.37678 0.00000 0.00000 2.37678 0.00000 0.00000 0.00000 -4.75356 0.00000 0.00000 -4.75356 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.779 0.000 0.000 -694.779 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.246 0.000 0.000 -16.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395183E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395183E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057478E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545580E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545580E-02 :DEN : DENSITY INTEGRALS = -5974.760581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54085 -0.60078 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54085 -0.46612 v5,v5c,v5x -1.36838 -0.60078 -0.76760 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504568 -3.5504568 -3.5424784 -3.5424784 -3.5409523 :EIG00006: -3.5391425 -2.9736851 -2.9733175 -2.1786976 -2.1786452 :EIG00011: -2.1781108 -2.1779562 -2.1771753 -2.1771753 -2.1770431 :EIG00016: -2.1770431 -2.1760546 -2.1760172 -0.4963195 -0.3970919 :EIG00021: -0.0042703 0.0928125 0.1389192 0.1389192 0.1747680 :EIG00026: 0.2345727 0.2345727 0.2747471 0.2942338 0.3494206 :EIG00031: 0.3573577 0.3573577 0.3963822 0.4764582 0.5779937 :EIG00036: 0.5779937 0.6146018 0.7296384 0.7630496 0.8250467 :EIG00041: 0.8250467 0.8257904 0.9270800 1.0975185 1.1368254 :EIG00046: 1.1368254 1.1624576 1.2066607 1.2195540 1.2195540 :EIG00051: 1.3338967 1.3739660 1.5009895 1.5082440 1.5082440 :EIG00056: 1.6336845 1.6336845 1.6419122 1.7082885 1.7082885 :EIG00061: 1.7564415 1.7744578 1.8146289 1.9698133 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125058 0.178401 2.00000000 :BAN00025: 25 0.140732 0.207434 2.00000000 :BAN00026: 26 0.181998 0.245664 2.00000000 :BAN00027: 27 0.209218 0.251946 2.00000000 :BAN00028: 28 0.217477 0.298446 2.00000000 :BAN00029: 29 0.223644 0.316618 2.00000000 :BAN00030: 30 0.231987 0.349421 1.95511018 :BAN00031: 31 0.288326 0.367015 1.88929294 :BAN00032: 32 0.288410 0.371044 1.86209252 :BAN00033: 33 0.323862 0.460593 0.18043924 :BAN00034: 34 0.324614 0.484723 0.11305206 :BAN00035: 35 0.404302 0.577994 0.00000000 :BAN00036: 36 0.404326 0.578124 0.00000000 :BAN00037: 37 0.614602 0.793002 0.00000000 :BAN00038: 38 0.626751 0.816517 0.00000000 :BAN00039: 39 0.691336 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156248 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2274 0.0302 2.1446 4.3349 0.0000 1.3549 1.2639 1.2165 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.555161 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849320 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.773164 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527417301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443762440 Ry :2S 001: 2S -59.370447030 Ry :2PP001: 2P* -51.072419450 Ry :2P 001: 2P -50.155016684 Ry :3S 001: 3S -6.038026916 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.847 0.000 0.000 548.847 :1S 002: 1S -860.283015425 Ry :2S 002: 2S -108.414951659 Ry :2PP002: 2P* -96.771563466 Ry :2P 002: 2P -94.084271289 Ry :3S 002: 3S -13.171669585 Ry :3PP002: 3P* -9.260616069 Ry :3P 002: 3P -8.891559824 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963498 0.000000 14883.122617 14889.086116 :RTO002: 2 39.156343 0.000000 34991.584854 35030.741197 :RTO003: 3 13.991782 0.000000 0.000000 13.991782 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504822 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554400 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486070 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191615 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005962 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002435 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000307 :DIS : CHARGE DISTANCE ( 0.0005962 for atom 1 spin 1) 0.0002902 :BIG check (qbig,qrms,qtot) 0.199D-03 0.263D-03 0.290D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.405D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.572D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.237D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.9534 Expected 0.1901 Next 0.1533 All 0.9440 :INFO : Bounds 0.533D-01 0.200D+00 0.652D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.000 RED 0.953 PRED 0.190 NEXT 0.153 :INFO : DMIXM and Projections 0.533D-01 0.153D+00 :DIRP : |BROYD|= 0.255D-03 |PRATT|= 0.759D-04 ANGLE= 116.5 DEGREES :DIRB : |BROYD|= 0.818D-03 |PRATT|= 0.335D-03 ANGLE= 126.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552668 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488745 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191831 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275589 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.932 0.000 0.000 -145.932 partial forces :FOR003: 3.ATOM 16.246 0.000 0.000 -16.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.932 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.932000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.246000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE201:201. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34407E+00 :EFG001: EFG = 0.50550 *10**21 V / m**2 V20 TOT/SRF= 0.43778 -0.00898 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25275 0.00000 0.00000 -0.25275 0.00000 0.00000 0.00000 -0.25275 0.00000 0.00000 -0.25275 0.00000 0.00000 0.00000 0.50550 0.00000 0.00000 0.50550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.76009 *10**21 V / m**2 V20 TOT/SRF= -4.12236 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38005 0.00000 0.00000 2.38005 0.00000 0.00000 0.00000 2.38005 0.00000 0.00000 2.38005 0.00000 0.00000 0.00000 -4.76009 0.00000 0.00000 -4.76009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.431 0.000 0.000 -695.431 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.240 0.000 0.000 -16.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4395186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056763E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056763E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545862E-02 :DEN : DENSITY INTEGRALS = -5974.761763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60080 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54087 -0.46611 v5,v5c,v5x -1.36839 -0.60080 -0.76759 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504489 -3.5504489 -3.5424703 -3.5424703 -3.5409468 :EIG00006: -3.5391370 -2.9736730 -2.9733053 -2.1786933 -2.1786408 :EIG00011: -2.1781064 -2.1779518 -2.1771695 -2.1771695 -2.1770373 :EIG00016: -2.1770373 -2.1760482 -2.1760109 -0.4963238 -0.3970942 :EIG00021: -0.0042691 0.0928103 0.1389185 0.1389185 0.1747693 :EIG00026: 0.2345714 0.2345714 0.2747511 0.2942358 0.3494247 :EIG00031: 0.3573598 0.3573598 0.3963887 0.4764625 0.5779973 :EIG00036: 0.5779973 0.6146014 0.7296370 0.7630514 0.8250487 :EIG00041: 0.8250487 0.8257895 0.9270819 1.0975263 1.1368255 :EIG00046: 1.1368255 1.1624625 1.2066664 1.2195560 1.2195560 :EIG00051: 1.3338999 1.3739639 1.5009886 1.5082473 1.5082473 :EIG00056: 1.6336870 1.6336870 1.6419044 1.7082888 1.7082888 :EIG00061: 1.7564439 1.7744551 1.8146331 1.9698192 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125056 0.178400 2.00000000 :BAN00025: 25 0.140732 0.207438 2.00000000 :BAN00026: 26 0.181997 0.245663 2.00000000 :BAN00027: 27 0.209219 0.251949 2.00000000 :BAN00028: 28 0.217478 0.298448 2.00000000 :BAN00029: 29 0.223643 0.316620 2.00000000 :BAN00030: 30 0.231984 0.349425 1.95511399 :BAN00031: 31 0.288327 0.367016 1.88929349 :BAN00032: 32 0.288411 0.371044 1.86209853 :BAN00033: 33 0.323866 0.460597 0.18043748 :BAN00034: 34 0.324617 0.484726 0.11305651 :BAN00035: 35 0.404307 0.577997 0.00000000 :BAN00036: 36 0.404331 0.578128 0.00000000 :BAN00037: 37 0.614601 0.793004 0.00000000 :BAN00038: 38 0.626756 0.816516 0.00000000 :BAN00039: 39 0.691340 0.863234 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1446 4.3350 0.0000 1.3549 1.2639 1.2164 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.554505 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849328 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772962 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527171012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443732886 Ry :2S 001: 2S -59.370423453 Ry :2PP001: 2P* -51.072394932 Ry :2P 001: 2P -50.154992256 Ry :3S 001: 3S -6.038018662 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.219 0.000 0.000 549.219 :1S 002: 1S -860.282998094 Ry :2S 002: 2S -108.414937131 Ry :2PP002: 2P* -96.771548360 Ry :2P 002: 2P -94.084256259 Ry :3S 002: 3S -13.171663798 Ry :3PP002: 3P* -9.260610331 Ry :3P 002: 3P -8.891554241 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963579 0.000000 14883.122225 14889.085804 :RTO002: 2 39.156395 0.000000 34991.584196 35030.740591 :RTO003: 3 13.991721 0.000000 0.000000 13.991721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554269 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486143 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552668 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488745 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191831 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000334 :DIS : CHARGE DISTANCE ( 0.0006795 for atom 1 spin 1) 0.0003166 :BIG check (qbig,qrms,qtot) 0.227D-03 0.294D-03 0.317D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.467D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.230D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 1.1344 Expected 0.1533 Next 0.0653 All 1.1525 :INFO : Bounds 0.462D-01 0.200D+00 0.153D+01 0.462D-01 :DIRM : MEMORY 8/8 RESCALE 3.969 RED 1.134 PRED 0.153 NEXT 0.065 :INFO : DMIXM and Projections 0.462D-01 0.653D-01 :DIRP : |BROYD|= 0.320D-03 |PRATT|= 0.727D-04 ANGLE= 119.8 DEGREES :DIRB : |BROYD|= 0.710D-03 |PRATT|= 0.335D-03 ANGLE= 128.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275587 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.212 0.000 0.000 -146.212 partial forces :FOR003: 3.ATOM 16.240 0.000 0.000 -16.240 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 -146.212 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.240 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 -146.212000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.240000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE202:202. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34405E+00 :EFG001: EFG = 0.50529 *10**21 V / m**2 V20 TOT/SRF= 0.43760 -0.00900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25265 0.00000 0.00000 -0.25265 0.00000 0.00000 0.00000 -0.25265 0.00000 0.00000 -0.25265 0.00000 0.00000 0.00000 0.50529 0.00000 0.00000 0.50529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.76844 *10**21 V / m**2 V20 TOT/SRF= -4.12959 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38422 0.00000 0.00000 2.38422 0.00000 0.00000 0.00000 2.38422 0.00000 0.00000 2.38422 0.00000 0.00000 0.00000 -4.76844 0.00000 0.00000 -4.76844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.221 0.000 0.000 -696.221 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.232 0.000 0.000 -16.232 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055879E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055879E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546205E-02 :DEN : DENSITY INTEGRALS = -5974.762844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60082 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07478 0.54089 -0.46611 v5,v5c,v5x -1.36841 -0.60082 -0.76759 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504477 -3.5504477 -3.5424689 -3.5424689 -3.5409486 :EIG00006: -3.5391388 -2.9736579 -2.9732902 -2.1786862 -2.1786338 :EIG00011: -2.1780992 -2.1779446 -2.1771606 -2.1771606 -2.1770284 :EIG00016: -2.1770284 -2.1760387 -2.1760013 -0.4963289 -0.3970964 :EIG00021: -0.0042680 0.0928043 0.1389135 0.1389135 0.1747640 :EIG00026: 0.2345675 0.2345675 0.2747511 0.2942320 0.3494225 :EIG00031: 0.3573574 0.3573574 0.3963886 0.4764677 0.5779995 :EIG00036: 0.5779995 0.6146012 0.7296326 0.7630524 0.8250512 :EIG00041: 0.8250512 0.8257881 0.9270840 1.0975368 1.1368258 :EIG00046: 1.1368258 1.1624690 1.2066741 1.2195586 1.2195586 :EIG00051: 1.3339035 1.3739614 1.5009874 1.5082517 1.5082517 :EIG00056: 1.6336901 1.6336901 1.6418933 1.7082879 1.7082879 :EIG00061: 1.7564470 1.7744508 1.8146366 1.9698275 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125050 0.178397 2.00000000 :BAN00025: 25 0.140729 0.207440 2.00000000 :BAN00026: 26 0.181994 0.245658 2.00000000 :BAN00027: 27 0.209214 0.251944 2.00000000 :BAN00028: 28 0.217474 0.298444 2.00000000 :BAN00029: 29 0.223637 0.316619 2.00000000 :BAN00030: 30 0.231980 0.349423 1.95511105 :BAN00031: 31 0.288322 0.367012 1.88930100 :BAN00032: 32 0.288407 0.371041 1.86210825 :BAN00033: 33 0.323863 0.460598 0.18042607 :BAN00034: 34 0.324614 0.484729 0.11305363 :BAN00035: 35 0.404307 0.577999 0.00000000 :BAN00036: 36 0.404332 0.578130 0.00000000 :BAN00037: 37 0.614601 0.793007 0.00000000 :BAN00038: 38 0.626762 0.816515 0.00000000 :BAN00039: 39 0.691343 0.863231 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156269 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1446 4.3350 0.0000 1.3549 1.2639 1.2164 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.553505 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849317 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772685 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619140 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527030613 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443707307 Ry :2S 001: 2S -59.370406019 Ry :2PP001: 2P* -51.072376293 Ry :2P 001: 2P -50.154973730 Ry :3S 001: 3S -6.038017360 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.655 0.000 0.000 549.655 :1S 002: 1S -860.282976224 Ry :2S 002: 2S -108.414918384 Ry :2PP002: 2P* -96.771528972 Ry :2P 002: 2P -94.084236955 Ry :3S 002: 3S -13.171654947 Ry :3PP002: 3P* -9.260601545 Ry :3P 002: 3P -8.891545634 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963692 0.000000 14883.121813 14889.085505 :RTO002: 2 39.156417 0.000000 34991.583355 35030.739772 :RTO003: 3 13.991645 0.000000 0.000000 13.991645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504893 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486041 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191397 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000489 :DIS : CHARGE DISTANCE ( 0.0007534 for atom 1 spin 1) 0.0003507 :BIG check (qbig,qrms,qtot) 0.251D-03 0.325D-03 0.351D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.161D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.514D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.223D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 1.1279 Expected 0.0653 Next 0.0559 All 1.1027 :INFO : Bounds 0.419D-01 0.200D+00 0.179D+01 0.419D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 1.128 PRED 0.065 NEXT 0.056 :INFO : DMIXM and Projections 0.419D-01 0.559D-01 :DIRP : |BROYD|= 0.649D-04 |PRATT|= 0.754D-04 ANGLE= 137.9 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.335D-03 ANGLE= 145.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533345 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488872 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191877 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275593 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.566 0.000 0.000 -146.566 partial forces :FOR003: 3.ATOM 16.232 0.000 0.000 -16.232 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.566 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.232 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.566000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.232000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE203:203. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34405E+00 :EFG001: EFG = 0.50472 *10**21 V / m**2 V20 TOT/SRF= 0.43710 -0.00900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25236 0.00000 0.00000 -0.25236 0.00000 0.00000 0.00000 -0.25236 0.00000 0.00000 -0.25236 0.00000 0.00000 0.00000 0.50472 0.00000 0.00000 0.50472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.77005 *10**21 V / m**2 V20 TOT/SRF= -4.13099 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38503 0.00000 0.00000 2.38503 0.00000 0.00000 0.00000 2.38503 0.00000 0.00000 2.38503 0.00000 0.00000 0.00000 -4.77005 0.00000 0.00000 -4.77005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.329 0.000 0.000 -696.329 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.229 0.000 0.000 -16.229 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394709E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394709E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546275E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546275E-02 :DEN : DENSITY INTEGRALS = -5974.763081 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07479 0.54090 -0.46611 v5,v5c,v5x -1.36841 -0.60083 -0.76758 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504482 -3.5504482 -3.5424695 -3.5424695 -3.5409479 :EIG00006: -3.5391380 -2.9736562 -2.9732885 -2.1786838 -2.1786313 :EIG00011: -2.1780967 -2.1779421 -2.1771578 -2.1771578 -2.1770256 :EIG00016: -2.1770256 -2.1760358 -2.1759985 -0.4963294 -0.3970960 :EIG00021: -0.0042679 0.0928022 0.1389126 0.1389126 0.1747618 :EIG00026: 0.2345670 0.2345670 0.2747516 0.2942318 0.3494209 :EIG00031: 0.3573569 0.3573569 0.3963874 0.4764689 0.5780006 :EIG00036: 0.5780006 0.6146012 0.7296313 0.7630530 0.8250515 :EIG00041: 0.8250515 0.8257883 0.9270846 1.0975390 1.1368258 :EIG00046: 1.1368258 1.1624704 1.2066759 1.2195593 1.2195593 :EIG00051: 1.3339046 1.3739611 1.5009870 1.5082527 1.5082527 :EIG00056: 1.6336907 1.6336907 1.6418907 1.7082874 1.7082874 :EIG00061: 1.7564480 1.7744501 1.8146371 1.9698293 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125049 0.178397 2.00000000 :BAN00025: 25 0.140729 0.207440 2.00000000 :BAN00026: 26 0.181993 0.245657 2.00000000 :BAN00027: 27 0.209212 0.251943 2.00000000 :BAN00028: 28 0.217473 0.298444 2.00000000 :BAN00029: 29 0.223635 0.316619 2.00000000 :BAN00030: 30 0.231978 0.349422 1.95510829 :BAN00031: 31 0.288321 0.367012 1.88930918 :BAN00032: 32 0.288405 0.371040 1.86211156 :BAN00033: 33 0.323863 0.460598 0.18041879 :BAN00034: 34 0.324614 0.484729 0.11305217 :BAN00035: 35 0.404308 0.578001 0.00000000 :BAN00036: 36 0.404332 0.578131 0.00000000 :BAN00037: 37 0.614601 0.793008 0.00000000 :BAN00038: 38 0.626763 0.816514 0.00000000 :BAN00039: 39 0.691343 0.863230 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156280 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1446 4.3350 0.0000 1.3549 1.2639 1.2164 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.553881 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772656 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526990085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443702962 Ry :2S 001: 2S -59.370402205 Ry :2PP001: 2P* -51.072372353 Ry :2P 001: 2P -50.154969803 Ry :3S 001: 3S -6.038017192 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.710 0.000 0.000 549.710 :1S 002: 1S -860.282972466 Ry :2S 002: 2S -108.414915002 Ry :2PP002: 2P* -96.771525532 Ry :2P 002: 2P -94.084233523 Ry :3S 002: 3S -13.171652167 Ry :3PP002: 3P* -9.260598773 Ry :3P 002: 3P -8.891542873 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963725 0.000000 14883.121724 14889.085450 :RTO002: 2 39.156394 0.000000 34991.583268 35030.739662 :RTO003: 3 13.991638 0.000000 0.000000 13.991638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504850 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554725 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191365 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533345 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488872 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191877 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007737 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002598 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000519 :DIS : CHARGE DISTANCE ( 0.0007737 for atom 1 spin 1) 0.0003618 :BIG check (qbig,qrms,qtot) 0.258D-03 0.334D-03 0.362D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.527D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.588D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.217D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 1.0325 Expected 0.0559 Next 0.0536 All 1.0260 :INFO : Bounds 0.408D-01 0.200D+00 0.186D+01 0.408D-01 :DIRM : MEMORY 8/8 RESCALE 3.887 RED 1.033 PRED 0.056 NEXT 0.054 :INFO : DMIXM and Projections 0.408D-01 0.536D-01 :DIRP : |BROYD|= 0.399D-04 |PRATT|= 0.756D-04 ANGLE= 148.5 DEGREES :DIRB : |BROYD|= 0.125D-03 |PRATT|= 0.335D-03 ANGLE= 150.9 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533298 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.619 0.000 0.000 -146.619 partial forces :FOR003: 3.ATOM 16.229 0.000 0.000 -16.229 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 -146.619 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.229 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 -146.619000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.229000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE204:204. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34405E+00 :EFG001: EFG = 0.50417 *10**21 V / m**2 V20 TOT/SRF= 0.43663 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25209 0.00000 0.00000 -0.25209 0.00000 0.00000 0.00000 -0.25209 0.00000 0.00000 -0.25209 0.00000 0.00000 0.00000 0.50417 0.00000 0.00000 0.50417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.77096 *10**21 V / m**2 V20 TOT/SRF= -4.13177 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38548 0.00000 0.00000 2.38548 0.00000 0.00000 0.00000 2.38548 0.00000 0.00000 2.38548 0.00000 0.00000 0.00000 -4.77096 0.00000 0.00000 -4.77096 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.371 0.000 0.000 -696.371 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.226 0.000 0.000 -16.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546318E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546318E-02 :DEN : DENSITY INTEGRALS = -5974.763278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60084 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07479 0.54090 -0.46611 v5,v5c,v5x -1.36842 -0.60084 -0.76758 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504479 -3.5504479 -3.5424692 -3.5424692 -3.5409460 :EIG00006: -3.5391362 -2.9736558 -2.9732881 -2.1786820 -2.1786295 :EIG00011: -2.1780949 -2.1779403 -2.1771559 -2.1771559 -2.1770237 :EIG00016: -2.1770237 -2.1760338 -2.1759964 -0.4963296 -0.3970956 :EIG00021: -0.0042678 0.0928010 0.1389127 0.1389127 0.1747605 :EIG00026: 0.2345671 0.2345671 0.2747527 0.2942326 0.3494202 :EIG00031: 0.3573573 0.3573573 0.3963871 0.4764698 0.5780018 :EIG00036: 0.5780018 0.6146013 0.7296307 0.7630536 0.8250516 :EIG00041: 0.8250516 0.8257888 0.9270851 1.0975403 1.1368257 :EIG00046: 1.1368257 1.1624713 1.2066771 1.2195599 1.2195599 :EIG00051: 1.3339054 1.3739611 1.5009867 1.5082535 1.5082535 :EIG00056: 1.6336910 1.6336910 1.6418890 1.7082870 1.7082870 :EIG00061: 1.7564488 1.7744497 1.8146376 1.9698304 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125048 0.178398 2.00000000 :BAN00025: 25 0.140730 0.207441 2.00000000 :BAN00026: 26 0.181993 0.245657 2.00000000 :BAN00027: 27 0.209211 0.251942 2.00000000 :BAN00028: 28 0.217473 0.298444 2.00000000 :BAN00029: 29 0.223635 0.316620 2.00000000 :BAN00030: 30 0.231978 0.349421 1.95510635 :BAN00031: 31 0.288321 0.367012 1.88931563 :BAN00032: 32 0.288405 0.371040 1.86211355 :BAN00033: 33 0.323863 0.460599 0.18041285 :BAN00034: 34 0.324615 0.484730 0.11305162 :BAN00035: 35 0.404308 0.578002 0.00000000 :BAN00036: 36 0.404333 0.578132 0.00000000 :BAN00037: 37 0.614601 0.793008 0.00000000 :BAN00038: 38 0.626764 0.816514 0.00000000 :BAN00039: 39 0.691344 0.863230 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1446 4.3350 0.0000 1.3549 1.2639 1.2164 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.554381 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849308 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772660 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619135 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131093 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526941687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443699395 Ry :2S 001: 2S -59.370398384 Ry :2PP001: 2P* -51.072368512 Ry :2P 001: 2P -50.154965965 Ry :3S 001: 3S -6.038016142 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.730 0.000 0.000 549.730 :1S 002: 1S -860.282970541 Ry :2S 002: 2S -108.414913223 Ry :2PP002: 2P* -96.771523744 Ry :2P 002: 2P -94.084231736 Ry :3S 002: 3S -13.171650204 Ry :3PP002: 3P* -9.260596811 Ry :3P 002: 3P -8.891540909 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963750 0.000000 14883.121657 14889.085407 :RTO002: 2 39.156372 0.000000 34991.583258 35030.739630 :RTO003: 3 13.991638 0.000000 0.000000 13.991638 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504873 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485947 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191354 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533298 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002670 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0007919 for atom 1 spin 1) 0.0003705 :BIG check (qbig,qrms,qtot) 0.264D-03 0.342D-03 0.371D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.172D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.540D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.593D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.211D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 1.0257 Expected 0.0536 Next 0.0524 All 1.0243 :INFO : Bounds 0.399D-01 0.200D+00 0.191D+01 0.399D-01 :DIRM : MEMORY 8/8 RESCALE 3.846 RED 1.026 PRED 0.054 NEXT 0.052 :INFO : DMIXM and Projections 0.399D-01 0.524D-01 :DIRP : |BROYD|= 0.224D-04 |PRATT|= 0.750D-04 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.717D-04 |PRATT|= 0.334D-03 ANGLE= 29.1 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552571 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488891 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191875 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.641 0.000 0.000 -146.641 partial forces :FOR003: 3.ATOM 16.226 0.000 0.000 -16.226 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.641 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.226 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.641000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.226000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE205:205. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34405E+00 :EFG001: EFG = 0.50446 *10**21 V / m**2 V20 TOT/SRF= 0.43687 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25223 0.00000 0.00000 -0.25223 0.00000 0.00000 0.00000 -0.25223 0.00000 0.00000 -0.25223 0.00000 0.00000 0.00000 0.50446 0.00000 0.00000 0.50446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.77044 *10**21 V / m**2 V20 TOT/SRF= -4.13132 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38522 0.00000 0.00000 2.38522 0.00000 0.00000 0.00000 2.38522 0.00000 0.00000 2.38522 0.00000 0.00000 0.00000 -4.77044 0.00000 0.00000 -4.77044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.344 0.000 0.000 -696.344 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.228 0.000 0.000 -16.228 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394715E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394715E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055627E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055627E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546294E-02 :DEN : DENSITY INTEGRALS = -5974.763160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07479 0.54090 -0.46611 v5,v5c,v5x -1.36842 -0.60083 -0.76758 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504482 -3.5504482 -3.5424695 -3.5424695 -3.5409471 :EIG00006: -3.5391373 -2.9736561 -2.9732884 -2.1786830 -2.1786305 :EIG00011: -2.1780959 -2.1779413 -2.1771569 -2.1771569 -2.1770248 :EIG00016: -2.1770248 -2.1760349 -2.1759976 -0.4963295 -0.3970958 :EIG00021: -0.0042678 0.0928016 0.1389126 0.1389126 0.1747611 :EIG00026: 0.2345670 0.2345670 0.2747520 0.2942321 0.3494205 :EIG00031: 0.3573571 0.3573571 0.3963871 0.4764693 0.5780011 :EIG00036: 0.5780011 0.6146013 0.7296310 0.7630533 0.8250515 :EIG00041: 0.8250515 0.8257885 0.9270848 1.0975395 1.1368257 :EIG00046: 1.1368257 1.1624708 1.2066764 1.2195596 1.2195596 :EIG00051: 1.3339050 1.3739611 1.5009869 1.5082531 1.5082531 :EIG00056: 1.6336908 1.6336908 1.6418899 1.7082872 1.7082872 :EIG00061: 1.7564483 1.7744499 1.8146373 1.9698298 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125049 0.178397 2.00000000 :BAN00025: 25 0.140729 0.207440 2.00000000 :BAN00026: 26 0.181993 0.245657 2.00000000 :BAN00027: 27 0.209211 0.251943 2.00000000 :BAN00028: 28 0.217473 0.298444 2.00000000 :BAN00029: 29 0.223635 0.316619 2.00000000 :BAN00030: 30 0.231978 0.349421 1.95510729 :BAN00031: 31 0.288321 0.367012 1.88931240 :BAN00032: 32 0.288405 0.371040 1.86211251 :BAN00033: 33 0.323863 0.460599 0.18041596 :BAN00034: 34 0.324614 0.484729 0.11305183 :BAN00035: 35 0.404308 0.578001 0.00000000 :BAN00036: 36 0.404332 0.578131 0.00000000 :BAN00037: 37 0.614601 0.793008 0.00000000 :BAN00038: 38 0.626764 0.816514 0.00000000 :BAN00039: 39 0.691344 0.863230 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1446 4.3350 0.0000 1.3549 1.2639 1.2164 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.554126 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849310 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772659 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619136 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526970840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443701612 Ry :2S 001: 2S -59.370400707 Ry :2PP001: 2P* -51.072370852 Ry :2P 001: 2P -50.154968303 Ry :3S 001: 3S -6.038016837 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.717 0.000 0.000 549.717 :1S 002: 1S -860.282971696 Ry :2S 002: 2S -108.414914277 Ry :2PP002: 2P* -96.771524807 Ry :2P 002: 2P -94.084232798 Ry :3S 002: 3S -13.171651290 Ry :3PP002: 3P* -9.260597896 Ry :3P 002: 3P -8.891541994 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963736 0.000000 14883.121696 14889.085432 :RTO002: 2 39.156383 0.000000 34991.583268 35030.739651 :RTO003: 3 13.991639 0.000000 0.000000 13.991639 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554746 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485964 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552571 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488891 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191875 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002633 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000523 :DIS : CHARGE DISTANCE ( 0.0007813 for atom 1 spin 1) 0.0003656 :BIG check (qbig,qrms,qtot) 0.260D-03 0.337D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.169D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.532D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.598D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.206D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.9857 Expected 0.0524 Next 0.0527 All 0.9861 :INFO : Bounds 0.404D-01 0.200D+00 0.190D+01 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.806 RED 0.986 PRED 0.052 NEXT 0.053 :INFO : DMIXM and Projections 0.404D-01 0.527D-01 :DIRP : |BROYD|= 0.326D-04 |PRATT|= 0.742D-04 ANGLE= 24.5 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.334D-03 ANGLE= 25.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552587 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488852 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191879 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.627 0.000 0.000 -146.627 partial forces :FOR003: 3.ATOM 16.228 0.000 0.000 -16.228 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.627 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.228 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.627000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.228000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE206:206. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34405E+00 :EFG001: EFG = 0.50478 *10**21 V / m**2 V20 TOT/SRF= 0.43716 -0.00900 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25239 0.00000 0.00000 -0.25239 0.00000 0.00000 0.00000 -0.25239 0.00000 0.00000 -0.25239 0.00000 0.00000 0.00000 0.50478 0.00000 0.00000 0.50478 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.76973 *10**21 V / m**2 V20 TOT/SRF= -4.13071 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38486 0.00000 0.00000 2.38486 0.00000 0.00000 0.00000 2.38486 0.00000 0.00000 2.38486 0.00000 0.00000 0.00000 -4.76973 0.00000 0.00000 -4.76973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 696.298 0.000 0.000 -696.298 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.231 0.000 0.000 -16.231 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394654E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394654E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546275E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546275E-02 :DEN : DENSITY INTEGRALS = -5974.762967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54090 -0.60083 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07479 0.54090 -0.46611 v5,v5c,v5x -1.36841 -0.60083 -0.76758 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504486 -3.5504486 -3.5424698 -3.5424698 -3.5409485 :EIG00006: -3.5391386 -2.9736570 -2.9732894 -2.1786847 -2.1786323 :EIG00011: -2.1780977 -2.1779431 -2.1771589 -2.1771589 -2.1770267 :EIG00016: -2.1770267 -2.1760369 -2.1759995 -0.4963292 -0.3970961 :EIG00021: -0.0042679 0.0928029 0.1389129 0.1389129 0.1747622 :EIG00026: 0.2345671 0.2345671 0.2747512 0.2942317 0.3494210 :EIG00031: 0.3573569 0.3573569 0.3963873 0.4764684 0.5780000 :EIG00036: 0.5780000 0.6146013 0.7296317 0.7630528 0.8250514 :EIG00041: 0.8250514 0.8257883 0.9270843 1.0975381 1.1368259 :EIG00046: 1.1368259 1.1624701 1.2066753 1.2195591 1.2195591 :EIG00051: 1.3339042 1.3739613 1.5009871 1.5082523 1.5082523 :EIG00056: 1.6336905 1.6336905 1.6418918 1.7082877 1.7082877 :EIG00061: 1.7564476 1.7744504 1.8146368 1.9698286 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125049 0.178397 2.00000000 :BAN00025: 25 0.140729 0.207440 2.00000000 :BAN00026: 26 0.181993 0.245657 2.00000000 :BAN00027: 27 0.209212 0.251943 2.00000000 :BAN00028: 28 0.217473 0.298443 2.00000000 :BAN00029: 29 0.223636 0.316619 2.00000000 :BAN00030: 30 0.231979 0.349422 1.95510872 :BAN00031: 31 0.288321 0.367012 1.88930760 :BAN00032: 32 0.288405 0.371040 1.86211057 :BAN00033: 33 0.323863 0.460598 0.18042082 :BAN00034: 34 0.324614 0.484729 0.11305229 :BAN00035: 35 0.404307 0.578000 0.00000000 :BAN00036: 36 0.404331 0.578130 0.00000000 :BAN00037: 37 0.614601 0.793007 0.00000000 :BAN00038: 38 0.626763 0.816514 0.00000000 :BAN00039: 39 0.691343 0.863230 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2273 0.0302 2.1446 4.3350 0.0000 1.3549 1.2639 1.2164 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.553819 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849313 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772664 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619137 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527015639 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443704748 Ry :2S 001: 2S -59.370404388 Ry :2PP001: 2P* -51.072374518 Ry :2P 001: 2P -50.154971969 Ry :3S 001: 3S -6.038017783 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.693 0.000 0.000 549.693 :1S 002: 1S -860.282973963 Ry :2S 002: 2S -108.414916282 Ry :2PP002: 2P* -96.771526844 Ry :2P 002: 2P -94.084234830 Ry :3S 002: 3S -13.171653231 Ry :3PP002: 3P* -9.260599833 Ry :3P 002: 3P -8.891543930 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963710 0.000000 14883.121748 14889.085458 :RTO002: 2 39.156402 0.000000 34991.583288 35030.739690 :RTO003: 3 13.991642 0.000000 0.000000 13.991642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504838 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191375 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552587 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488852 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191879 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000511 :DIS : CHARGE DISTANCE ( 0.0007627 for atom 1 spin 1) 0.0003568 :BIG check (qbig,qrms,qtot) 0.254D-03 0.329D-03 0.357D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.165D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.520D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.604D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.201D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 0.9756 Expected 0.0527 Next 0.0304 All 0.9761 :INFO : Bounds 0.414D-01 0.200D+00 0.329D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.768 RED 0.976 PRED 0.053 NEXT 0.030 :INFO : DMIXM and Projections 0.414D-01 0.304D-01 :DIRP : |BROYD|= 0.135D-02 |PRATT|= 0.734D-04 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.524D-02 |PRATT|= 0.334D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553232 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487146 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192022 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.605 0.000 0.000 -146.605 partial forces :FOR003: 3.ATOM 16.231 0.000 0.000 -16.231 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 -146.605 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.231 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 -146.605000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.231000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE207:207. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51864 *10**21 V / m**2 V20 TOT/SRF= 0.44915 -0.00871 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25932 0.00000 0.00000 -0.25932 0.00000 0.00000 0.00000 -0.25932 0.00000 0.00000 -0.25932 0.00000 0.00000 0.00000 0.51864 0.00000 0.00000 0.51864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74120 *10**21 V / m**2 V20 TOT/SRF= -4.10600 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37060 0.00000 0.00000 2.37060 0.00000 0.00000 0.00000 2.37060 0.00000 0.00000 2.37060 0.00000 0.00000 0.00000 -4.74120 0.00000 0.00000 -4.74120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.414 0.000 0.000 -694.414 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.394 0.000 0.000 -16.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059994E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059994E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545586E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545586E-02 :DEN : DENSITY INTEGRALS = -5974.754669 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36825 -0.60058 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504657 -3.5504657 -3.5424882 -3.5424882 -3.5410091 :EIG00006: -3.5391996 -2.9736951 -2.9733274 -2.1787611 -2.1787087 :EIG00011: -2.1781741 -2.1780195 -2.1772406 -2.1772406 -2.1771084 :EIG00016: -2.1771084 -2.1761202 -2.1760829 -0.4963145 -0.3971108 :EIG00021: -0.0042704 0.0928571 0.1389213 0.1389213 0.1748092 :EIG00026: 0.2345697 0.2345697 0.2747148 0.2942105 0.3494420 :EIG00031: 0.3573502 0.3573502 0.3963926 0.4764312 0.5779522 :EIG00036: 0.5779522 0.6146031 0.7296567 0.7630318 0.8250470 :EIG00041: 0.8250470 0.8257768 0.9270651 1.0974782 1.1368310 :EIG00046: 1.1368310 1.1624403 1.2066282 1.2195378 1.2195378 :EIG00051: 1.3338701 1.3739683 1.5009968 1.5082208 1.5082208 :EIG00056: 1.6336761 1.6336761 1.6419693 1.7083090 1.7083090 :EIG00061: 1.7564175 1.7744720 1.8146159 1.9697767 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178394 2.00000000 :BAN00025: 25 0.140723 0.207413 2.00000000 :BAN00026: 26 0.182002 0.245664 2.00000000 :BAN00027: 27 0.209255 0.251967 2.00000000 :BAN00028: 28 0.217483 0.298428 2.00000000 :BAN00029: 29 0.223669 0.316596 2.00000000 :BAN00030: 30 0.232016 0.349443 1.95516906 :BAN00031: 31 0.288331 0.367013 1.88910247 :BAN00032: 32 0.288421 0.371045 1.86202868 :BAN00033: 33 0.323847 0.460569 0.18062981 :BAN00034: 34 0.324598 0.484706 0.11306997 :BAN00035: 35 0.404280 0.577952 0.00000000 :BAN00036: 36 0.404304 0.578083 0.00000000 :BAN00037: 37 0.614603 0.792988 0.00000000 :BAN00038: 38 0.626721 0.816525 0.00000000 :BAN00039: 39 0.691311 0.863255 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1446 4.3349 0.0000 1.3549 1.2636 1.2164 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.540251 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772774 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131066 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528973185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443838113 Ry :2S 001: 2S -59.370564299 Ry :2PP001: 2P* -51.072533427 Ry :2P 001: 2P -50.155130920 Ry :3S 001: 3S -6.038060845 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.705 0.000 0.000 548.705 :1S 002: 1S -860.283069214 Ry :2S 002: 2S -108.415000370 Ry :2PP002: 2P* -96.771612228 Ry :2P 002: 2P -94.084320043 Ry :3S 002: 3S -13.171735748 Ry :3PP002: 3P* -9.260682195 Ry :3P 002: 3P -8.891626244 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962599 0.000000 14883.123934 14889.086534 :RTO002: 2 39.157242 0.000000 34991.583912 35030.741153 :RTO003: 3 13.991778 0.000000 0.000000 13.991778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487425 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191992 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553232 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487146 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192022 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0000454 for atom 1 spin 1) 0.0000256 :BIG check (qbig,qrms,qtot) 0.151D-04 0.219D-04 0.256D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.202D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.372D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.591D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.244D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 0.1004 Expected 0.0304 Next 0.3942 All 0.0752 :INFO : Bounds 0.828D-01 0.200D+00 0.254D+00 0.828D-01 :DIRM : MEMORY 8/8 RESCALE 3.969 RED 0.100 PRED 0.030 NEXT 0.394 :INFO : DMIXM and Projections 0.828D-01 0.394D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.190D-04 ANGLE= 28.0 DEGREES :DIRB : |BROYD|= 0.347D-03 |PRATT|= 0.504D-04 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535071 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553190 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487265 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192008 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275566 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.709 0.000 0.000 -145.709 partial forces :FOR003: 3.ATOM 16.394 0.000 0.000 -16.394 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 -145.709 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.394 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 -145.709000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.394000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE208:208. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51789 *10**21 V / m**2 V20 TOT/SRF= 0.44850 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25894 0.00000 0.00000 -0.25894 0.00000 0.00000 0.00000 -0.25894 0.00000 0.00000 -0.25894 0.00000 0.00000 0.00000 0.51789 0.00000 0.00000 0.51789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74339 *10**21 V / m**2 V20 TOT/SRF= -4.10789 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37169 0.00000 0.00000 2.37169 0.00000 0.00000 0.00000 2.37169 0.00000 0.00000 2.37169 0.00000 0.00000 0.00000 -4.74339 0.00000 0.00000 -4.74339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.498 0.000 0.000 -694.498 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.386 0.000 0.000 -16.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545660E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545660E-02 :DEN : DENSITY INTEGRALS = -5974.755276 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36826 -0.60060 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504630 -3.5504630 -3.5424854 -3.5424854 -3.5410044 :EIG00006: -3.5391948 -2.9736933 -2.9733256 -2.1787560 -2.1787036 :EIG00011: -2.1781691 -2.1780145 -2.1772351 -2.1772351 -2.1771029 :EIG00016: -2.1771029 -2.1761146 -2.1760772 -0.4963149 -0.3971095 :EIG00021: -0.0042699 0.0928548 0.1389216 0.1389216 0.1748078 :EIG00026: 0.2345703 0.2345703 0.2747177 0.2942127 0.3494423 :EIG00031: 0.3573514 0.3573514 0.3963940 0.4764338 0.5779556 :EIG00036: 0.5779556 0.6146033 0.7296559 0.7630334 0.8250475 :EIG00041: 0.8250475 0.8257776 0.9270665 1.0974817 1.1368308 :EIG00046: 1.1368308 1.1624424 1.2066313 1.2195393 1.2195393 :EIG00051: 1.3338724 1.3739681 1.5009964 1.5082229 1.5082229 :EIG00056: 1.6336770 1.6336770 1.6419649 1.7083081 1.7083081 :EIG00061: 1.7564195 1.7744708 1.8146176 1.9697797 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178395 2.00000000 :BAN00025: 25 0.140724 0.207416 2.00000000 :BAN00026: 26 0.182002 0.245664 2.00000000 :BAN00027: 27 0.209254 0.251967 2.00000000 :BAN00028: 28 0.217484 0.298430 2.00000000 :BAN00029: 29 0.223667 0.316598 2.00000000 :BAN00030: 30 0.232015 0.349443 1.95516691 :BAN00031: 31 0.288332 0.367014 1.88911098 :BAN00032: 32 0.288421 0.371046 1.86203267 :BAN00033: 33 0.323849 0.460571 0.18061941 :BAN00034: 34 0.324600 0.484708 0.11307003 :BAN00035: 35 0.404282 0.577956 0.00000000 :BAN00036: 36 0.404306 0.578086 0.00000000 :BAN00037: 37 0.614603 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816525 0.00000000 :BAN00039: 39 0.691313 0.863254 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156122 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1446 4.3349 0.0000 1.3549 1.2636 1.2164 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1569 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.540908 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849448 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.772767 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619197 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131068 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528807263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5644087028 = 26.168101825 sum_i Sigma_oo(i)*n(i)/2= 81.8346455376 *n/2= 81.8836717394 :EORB -0.634920011234 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443827476 Ry :2S 001: 2S -59.370552298 Ry :2PP001: 2P* -51.072521444 Ry :2P 001: 2P -50.155118939 Ry :3S 001: 3S -6.038056732 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.745 0.000 0.000 548.745 :1S 002: 1S -860.283063783 Ry :2S 002: 2S -108.414995385 Ry :2PP002: 2P* -96.771607213 Ry :2P 002: 2P -94.084315032 Ry :3S 002: 3S -13.171730254 Ry :3PP002: 3P* -9.260676708 Ry :3P 002: 3P -8.891620750 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962666 0.000000 14883.123814 14889.086479 :RTO002: 2 39.157179 0.000000 34991.583770 35030.740949 :RTO003: 3 13.991772 0.000000 0.000000 13.991772 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487351 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191971 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535071 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553190 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487265 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192008 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000113 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0000113 for atom 2 spin 1) 0.0000087 :BIG check (qbig,qrms,qtot) 0.378D-05 0.664D-05 0.872D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88583 DISTAN 0.114D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.126D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.605D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.230D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 0.4666 Expected 0.3942 Next 0.8821 All 0.3745 :INFO : Bounds 0.166D+00 0.200D+00 0.113D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.629 RED 0.467 PRED 0.394 NEXT 0.882 :INFO : DMIXM and Projections 0.113D+00 0.882D+00 :DIRP : |BROYD|= 0.450D-04 |PRATT|= 0.134D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.679D-04 |PRATT|= 0.255D-04 ANGLE= 49.4 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535067 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275566 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.753 0.000 0.000 -145.753 partial forces :FOR003: 3.ATOM 16.386 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.753 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.753000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.386000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE209:209. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51810 *10**21 V / m**2 V20 TOT/SRF= 0.44869 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25905 0.00000 0.00000 -0.25905 0.00000 0.00000 0.00000 -0.25905 0.00000 0.00000 -0.25905 0.00000 0.00000 0.00000 0.51810 0.00000 0.00000 0.51810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74407 *10**21 V / m**2 V20 TOT/SRF= -4.10848 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37203 0.00000 0.00000 2.37203 0.00000 0.00000 0.00000 2.37203 0.00000 0.00000 2.37203 0.00000 0.00000 0.00000 -4.74407 0.00000 0.00000 -4.74407 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.432 0.000 0.000 -694.432 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.389 0.000 0.000 -16.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059541E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545715E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545715E-02 :DEN : DENSITY INTEGRALS = -5974.755304 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504622 -3.5504622 -3.5424846 -3.5424846 -3.5410050 :EIG00006: -3.5391954 -2.9736943 -2.9733266 -2.1787555 -2.1787031 :EIG00011: -2.1781685 -2.1780139 -2.1772345 -2.1772345 -2.1771023 :EIG00016: -2.1771023 -2.1761139 -2.1760766 -0.4963140 -0.3971086 :EIG00021: -0.0042695 0.0928560 0.1389221 0.1389221 0.1748090 :EIG00026: 0.2345709 0.2345709 0.2747176 0.2942126 0.3494434 :EIG00031: 0.3573517 0.3573517 0.3963951 0.4764340 0.5779558 :EIG00036: 0.5779558 0.6146039 0.7296567 0.7630335 0.8250477 :EIG00041: 0.8250477 0.8257776 0.9270666 1.0974811 1.1368310 :EIG00046: 1.1368310 1.1624428 1.2066315 1.2195396 1.2195396 :EIG00051: 1.3338725 1.3739685 1.5009967 1.5082231 1.5082231 :EIG00056: 1.6336769 1.6336769 1.6419658 1.7083085 1.7083085 :EIG00061: 1.7564194 1.7744711 1.8146179 1.9697794 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125088 0.178395 2.00000000 :BAN00025: 25 0.140724 0.207416 2.00000000 :BAN00026: 26 0.182003 0.245665 2.00000000 :BAN00027: 27 0.209255 0.251967 2.00000000 :BAN00028: 28 0.217484 0.298430 2.00000000 :BAN00029: 29 0.223667 0.316598 2.00000000 :BAN00030: 30 0.232015 0.349444 1.95516847 :BAN00031: 31 0.288332 0.367014 1.88910602 :BAN00032: 32 0.288422 0.371046 1.86203161 :BAN00033: 33 0.323849 0.460571 0.18062330 :BAN00034: 34 0.324600 0.484708 0.11307059 :BAN00035: 35 0.404283 0.577956 0.00000000 :BAN00036: 36 0.404307 0.578087 0.00000000 :BAN00037: 37 0.614604 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816525 0.00000000 :BAN00039: 39 0.691313 0.863255 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507450 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791318 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527794970 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443826733 Ry :2S 001: 2S -59.370552211 Ry :2PP001: 2P* -51.072521281 Ry :2P 001: 2P -50.155118783 Ry :3S 001: 3S -6.038056451 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.702 0.000 0.000 548.702 :1S 002: 1S -860.283065053 Ry :2S 002: 2S -108.414996085 Ry :2PP002: 2P* -96.771608027 Ry :2P 002: 2P -94.084315830 Ry :3S 002: 3S -13.171729696 Ry :3PP002: 3P* -9.260676146 Ry :3P 002: 3P -8.891620168 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962261 0.000000 14883.123875 14889.086136 :RTO002: 2 39.158888 0.000000 34991.583559 35030.742446 :RTO003: 3 13.991769 0.000000 0.000000 13.991769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503546 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552003 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535067 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000078 :DIS : CHARGE DISTANCE ( 0.0003284 for atom 1 spin 1) 0.0001560 :BIG check (qbig,qrms,qtot) 0.109D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.337D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.602D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.233D+01 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 20.7758 Expected 0.8821 Next 0.0399 All 23.6641 :INFO : Bounds 0.567D-01 0.200D+00 0.251D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 3.575 RED 20.776 PRED 0.882 NEXT 0.040 :INFO : DMIXM and Projections 0.567D-01 0.399D-01 :DIRP : |BROYD|= 0.447D-04 |PRATT|= 0.816D-04 ANGLE= 145.9 DEGREES :DIRB : |BROYD|= 0.716D-04 |PRATT|= 0.301D-03 ANGLE= 124.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553197 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.730 0.000 0.000 -145.730 partial forces :FOR003: 3.ATOM 16.389 0.000 0.000 -16.389 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 -145.730 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.389 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 -145.730000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.389000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE210:210. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51815 *10**21 V / m**2 V20 TOT/SRF= 0.44873 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25907 0.00000 0.00000 -0.25907 0.00000 0.00000 0.00000 -0.25907 0.00000 0.00000 -0.25907 0.00000 0.00000 0.00000 0.51815 0.00000 0.00000 0.51815 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74328 *10**21 V / m**2 V20 TOT/SRF= -4.10780 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37164 0.00000 0.00000 2.37164 0.00000 0.00000 0.00000 2.37164 0.00000 0.00000 2.37164 0.00000 0.00000 0.00000 -4.74328 0.00000 0.00000 -4.74328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.492 0.000 0.000 -694.492 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.388 0.000 0.000 -16.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391725E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391725E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545666E-02 :DEN : DENSITY INTEGRALS = -5974.755184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504631 -3.5504631 -3.5424856 -3.5424856 -3.5410055 :EIG00006: -3.5391960 -2.9736934 -2.9733257 -2.1787569 -2.1787045 :EIG00011: -2.1781700 -2.1780154 -2.1772361 -2.1772361 -2.1771039 :EIG00016: -2.1771039 -2.1761155 -2.1760782 -0.4963148 -0.3971097 :EIG00021: -0.0042699 0.0928555 0.1389216 0.1389216 0.1748084 :EIG00026: 0.2345702 0.2345702 0.2747171 0.2942122 0.3494426 :EIG00031: 0.3573512 0.3573512 0.3963941 0.4764334 0.5779550 :EIG00036: 0.5779550 0.6146034 0.7296562 0.7630330 0.8250475 :EIG00041: 0.8250475 0.8257773 0.9270663 1.0974811 1.1368309 :EIG00046: 1.1368309 1.1624422 1.2066308 1.2195391 1.2195391 :EIG00051: 1.3338720 1.3739682 1.5009965 1.5082226 1.5082226 :EIG00056: 1.6336769 1.6336769 1.6419658 1.7083084 1.7083084 :EIG00061: 1.7564191 1.7744711 1.8146175 1.9697792 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125088 0.178394 2.00000000 :BAN00025: 25 0.140723 0.207415 2.00000000 :BAN00026: 26 0.182002 0.245664 2.00000000 :BAN00027: 27 0.209254 0.251967 2.00000000 :BAN00028: 28 0.217484 0.298430 2.00000000 :BAN00029: 29 0.223667 0.316597 2.00000000 :BAN00030: 30 0.232015 0.349443 1.95516791 :BAN00031: 31 0.288332 0.367014 1.88910755 :BAN00032: 32 0.288422 0.371046 1.86203161 :BAN00033: 33 0.323848 0.460571 0.18062269 :BAN00034: 34 0.324599 0.484708 0.11307024 :BAN00035: 35 0.404282 0.577955 0.00000000 :BAN00036: 36 0.404306 0.578086 0.00000000 :BAN00037: 37 0.614603 0.792989 0.00000000 :BAN00038: 38 0.626724 0.816525 0.00000000 :BAN00039: 39 0.691313 0.863255 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507557 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849588 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791315 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527848885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443828695 Ry :2S 001: 2S -59.370554260 Ry :2PP001: 2P* -51.072523343 Ry :2P 001: 2P -50.155120843 Ry :3S 001: 3S -6.038057383 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.743 0.000 0.000 548.743 :1S 002: 1S -860.283064580 Ry :2S 002: 2S -108.414996075 Ry :2PP002: 2P* -96.771607909 Ry :2P 002: 2P -94.084315727 Ry :3S 002: 3S -13.171731187 Ry :3PP002: 3P* -9.260677641 Ry :3P 002: 3P -8.891621687 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962254 0.000000 14883.123838 14889.086092 :RTO002: 2 39.158923 0.000000 34991.583730 35030.742653 :RTO003: 3 13.991764 0.000000 0.000000 13.991764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552005 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191990 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553197 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003352 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001390 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0003352 for atom 1 spin 1) 0.0001604 :BIG check (qbig,qrms,qtot) 0.112D-03 0.148D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88583 DISTAN 0.145D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.602D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.233D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 1.0193 Expected 0.0399 Next 0.0276 All 1.0116 :INFO : Bounds 0.560D-01 0.200D+00 0.362D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.515 RED 1.019 PRED 0.040 NEXT 0.028 :INFO : DMIXM and Projections 0.560D-01 0.276D-01 :DIRP : |BROYD|= 0.653D-04 |PRATT|= 0.815D-04 ANGLE= 38.9 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.300D-03 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535065 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553165 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191994 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.749 0.000 0.000 -145.749 partial forces :FOR003: 3.ATOM 16.388 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.749 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.749000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.388000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE211:211. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51814 *10**21 V / m**2 V20 TOT/SRF= 0.44873 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25907 0.00000 0.00000 -0.25907 0.00000 0.00000 0.00000 -0.25907 0.00000 0.00000 -0.25907 0.00000 0.00000 0.00000 0.51814 0.00000 0.00000 0.51814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74412 *10**21 V / m**2 V20 TOT/SRF= -4.10853 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37206 0.00000 0.00000 2.37206 0.00000 0.00000 0.00000 2.37206 0.00000 0.00000 2.37206 0.00000 0.00000 0.00000 -4.74412 0.00000 0.00000 -4.74412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.336 0.000 0.000 -694.336 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.391 0.000 0.000 -16.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059486E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059486E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545730E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545730E-02 :DEN : DENSITY INTEGRALS = -5974.755272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504621 -3.5504621 -3.5424846 -3.5424846 -3.5410052 :EIG00006: -3.5391957 -2.9736958 -2.9733281 -2.1787551 -2.1787027 :EIG00011: -2.1781681 -2.1780135 -2.1772342 -2.1772342 -2.1771020 :EIG00016: -2.1771020 -2.1761136 -2.1760762 -0.4963130 -0.3971078 :EIG00021: -0.0042694 0.0928566 0.1389226 0.1389226 0.1748095 :EIG00026: 0.2345715 0.2345715 0.2747174 0.2942127 0.3494438 :EIG00031: 0.3573518 0.3573518 0.3963953 0.4764340 0.5779560 :EIG00036: 0.5779560 0.6146043 0.7296572 0.7630336 0.8250477 :EIG00041: 0.8250477 0.8257778 0.9270667 1.0974804 1.1368310 :EIG00046: 1.1368310 1.1624428 1.2066314 1.2195397 1.2195397 :EIG00051: 1.3338725 1.3739690 1.5009969 1.5082232 1.5082232 :EIG00056: 1.6336768 1.6336768 1.6419665 1.7083087 1.7083087 :EIG00061: 1.7564193 1.7744713 1.8146179 1.9697790 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178396 2.00000000 :BAN00025: 25 0.140724 0.207416 2.00000000 :BAN00026: 26 0.182003 0.245666 2.00000000 :BAN00027: 27 0.209255 0.251968 2.00000000 :BAN00028: 28 0.217484 0.298430 2.00000000 :BAN00029: 29 0.223668 0.316598 2.00000000 :BAN00030: 30 0.232016 0.349445 1.95516893 :BAN00031: 31 0.288333 0.367014 1.88910443 :BAN00032: 32 0.288422 0.371046 1.86203110 :BAN00033: 33 0.323849 0.460571 0.18062486 :BAN00034: 34 0.324600 0.484708 0.11307067 :BAN00035: 35 0.404283 0.577956 0.00000000 :BAN00036: 36 0.404307 0.578087 0.00000000 :BAN00037: 37 0.614604 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816525 0.00000000 :BAN00039: 39 0.691313 0.863255 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507346 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791332 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527782131 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443827982 Ry :2S 001: 2S -59.370553044 Ry :2PP001: 2P* -51.072522170 Ry :2P 001: 2P -50.155119668 Ry :3S 001: 3S -6.038056569 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.644 0.000 0.000 548.644 :1S 002: 1S -860.283066997 Ry :2S 002: 2S -108.414997453 Ry :2PP002: 2P* -96.771609518 Ry :2P 002: 2P -94.084317305 Ry :3S 002: 3S -13.171729377 Ry :3PP002: 3P* -9.260675819 Ry :3P 002: 3P -8.891619813 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962256 0.000000 14883.123950 14889.086206 :RTO002: 2 39.158863 0.000000 34991.583451 35030.742313 :RTO003: 3 13.991775 0.000000 0.000000 13.991775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552008 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488701 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535065 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553165 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191994 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001273 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0003321 for atom 1 spin 1) 0.0001561 :BIG check (qbig,qrms,qtot) 0.111D-03 0.145D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.339D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.601D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.234D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.9795 Expected 0.0276 Next 0.0277 All 0.9928 :INFO : Bounds 0.564D-01 0.200D+00 0.361D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.471 RED 0.979 PRED 0.028 NEXT 0.028 :INFO : DMIXM and Projections 0.564D-01 0.277D-01 :DIRP : |BROYD|= 0.119D-05 |PRATT|= 0.781D-04 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.369D-05 |PRATT|= 0.300D-03 ANGLE= 132.6 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535066 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.692 0.000 0.000 -145.692 partial forces :FOR003: 3.ATOM 16.391 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.692 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.692000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.391000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE212:212. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51817 *10**21 V / m**2 V20 TOT/SRF= 0.44875 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25908 0.00000 0.00000 -0.25908 0.00000 0.00000 0.00000 -0.25908 0.00000 0.00000 -0.25908 0.00000 0.00000 0.00000 0.51817 0.00000 0.00000 0.51817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74415 *10**21 V / m**2 V20 TOT/SRF= -4.10855 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37207 0.00000 0.00000 2.37207 0.00000 0.00000 0.00000 2.37207 0.00000 0.00000 2.37207 0.00000 0.00000 0.00000 -4.74415 0.00000 0.00000 -4.74415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.339 0.000 0.000 -694.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.391 0.000 0.000 -16.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059485E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545732E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545732E-02 :DEN : DENSITY INTEGRALS = -5974.755272 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504621 -3.5504621 -3.5424845 -3.5424845 -3.5410053 :EIG00006: -3.5391957 -2.9736957 -2.9733280 -2.1787551 -2.1787027 :EIG00011: -2.1781682 -2.1780136 -2.1772342 -2.1772342 -2.1771020 :EIG00016: -2.1771020 -2.1761136 -2.1760763 -0.4963131 -0.3971078 :EIG00021: -0.0042694 0.0928567 0.1389226 0.1389226 0.1748096 :EIG00026: 0.2345715 0.2345715 0.2747174 0.2942127 0.3494438 :EIG00031: 0.3573518 0.3573518 0.3963954 0.4764340 0.5779559 :EIG00036: 0.5779559 0.6146043 0.7296572 0.7630335 0.8250477 :EIG00041: 0.8250477 0.8257778 0.9270667 1.0974804 1.1368311 :EIG00046: 1.1368311 1.1624428 1.2066314 1.2195397 1.2195397 :EIG00051: 1.3338725 1.3739690 1.5009969 1.5082232 1.5082232 :EIG00056: 1.6336768 1.6336768 1.6419666 1.7083087 1.7083087 :EIG00061: 1.7564193 1.7744713 1.8146179 1.9697790 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178396 2.00000000 :BAN00025: 25 0.140724 0.207416 2.00000000 :BAN00026: 26 0.182003 0.245666 2.00000000 :BAN00027: 27 0.209255 0.251968 2.00000000 :BAN00028: 28 0.217484 0.298430 2.00000000 :BAN00029: 29 0.223668 0.316598 2.00000000 :BAN00030: 30 0.232016 0.349445 1.95516906 :BAN00031: 31 0.288333 0.367014 1.88910404 :BAN00032: 32 0.288422 0.371046 1.86203101 :BAN00033: 33 0.323849 0.460571 0.18062516 :BAN00034: 34 0.324600 0.484709 0.11307073 :BAN00035: 35 0.404283 0.577956 0.00000000 :BAN00036: 36 0.404307 0.578087 0.00000000 :BAN00037: 37 0.614604 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816525 0.00000000 :BAN00039: 39 0.691313 0.863255 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156008 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507312 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791331 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999997 :SUM : SUM OF EIGENVALUES = -94.527782805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443827890 Ry :2S 001: 2S -59.370553055 Ry :2PP001: 2P* -51.072522169 Ry :2P 001: 2P -50.155119668 Ry :3S 001: 3S -6.038056556 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.645 0.000 0.000 548.645 :1S 002: 1S -860.283066968 Ry :2S 002: 2S -108.414997429 Ry :2PP002: 2P* -96.771609492 Ry :2P 002: 2P -94.084317279 Ry :3S 002: 3S -13.171729415 Ry :3PP002: 3P* -9.260675857 Ry :3P 002: 3P -8.891619852 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962255 0.000000 14883.123946 14889.086202 :RTO002: 2 39.158864 0.000000 34991.583446 35030.742310 :RTO003: 3 13.991775 0.000000 0.000000 13.991775 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503549 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535066 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003324 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0003324 for atom 1 spin 1) 0.0001563 :BIG check (qbig,qrms,qtot) 0.111D-03 0.145D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.339D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.234D+01 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 1.0005 Expected 0.0277 Next 0.0260 All 1.0005 :INFO : Bounds 0.564D-01 0.200D+00 0.385D+01 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.430 RED 1.001 PRED 0.028 NEXT 0.026 :INFO : DMIXM and Projections 0.564D-01 0.260D-01 :DIRP : |BROYD|= 0.912D-05 |PRATT|= 0.772D-04 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.203D-04 |PRATT|= 0.300D-03 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265215 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.694 0.000 0.000 -145.694 partial forces :FOR003: 3.ATOM 16.391 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.694 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.391000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE213:213. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51812 *10**21 V / m**2 V20 TOT/SRF= 0.44871 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25906 0.00000 0.00000 -0.25906 0.00000 0.00000 0.00000 -0.25906 0.00000 0.00000 -0.25906 0.00000 0.00000 0.00000 0.51812 0.00000 0.00000 0.51812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74443 *10**21 V / m**2 V20 TOT/SRF= -4.10879 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37221 0.00000 0.00000 2.37221 0.00000 0.00000 0.00000 2.37221 0.00000 0.00000 2.37221 0.00000 0.00000 0.00000 -4.74443 0.00000 0.00000 -4.74443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.353 0.000 0.000 -694.353 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.391 0.000 0.000 -16.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391538E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391538E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059458E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545748E-02 :DEN : DENSITY INTEGRALS = -5974.755343 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504611 -3.5504611 -3.5424836 -3.5424836 -3.5410044 :EIG00006: -3.5391948 -2.9736958 -2.9733281 -2.1787551 -2.1787027 :EIG00011: -2.1781681 -2.1780135 -2.1772340 -2.1772340 -2.1771019 :EIG00016: -2.1771019 -2.1761135 -2.1760761 -0.4963131 -0.3971079 :EIG00021: -0.0042692 0.0928570 0.1389230 0.1389230 0.1748102 :EIG00026: 0.2345717 0.2345717 0.2747180 0.2942133 0.3494446 :EIG00031: 0.3573523 0.3573523 0.3963962 0.4764342 0.5779562 :EIG00036: 0.5779562 0.6146043 0.7296575 0.7630337 0.8250478 :EIG00041: 0.8250478 0.8257778 0.9270667 1.0974805 1.1368310 :EIG00046: 1.1368310 1.1624430 1.2066315 1.2195397 1.2195397 :EIG00051: 1.3338725 1.3739689 1.5009969 1.5082232 1.5082232 :EIG00056: 1.6336768 1.6336768 1.6419665 1.7083088 1.7083088 :EIG00061: 1.7564194 1.7744713 1.8146181 1.9697790 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178396 2.00000000 :BAN00025: 25 0.140725 0.207416 2.00000000 :BAN00026: 26 0.182003 0.245666 2.00000000 :BAN00027: 27 0.209256 0.251968 2.00000000 :BAN00028: 28 0.217485 0.298431 2.00000000 :BAN00029: 29 0.223668 0.316598 2.00000000 :BAN00030: 30 0.232016 0.349445 1.95516970 :BAN00031: 31 0.288333 0.367015 1.88910259 :BAN00032: 32 0.288423 0.371047 1.86203059 :BAN00033: 33 0.323850 0.460572 0.18062572 :BAN00034: 34 0.324601 0.484709 0.11307139 :BAN00035: 35 0.404283 0.577956 0.00000000 :BAN00036: 36 0.404307 0.578087 0.00000000 :BAN00037: 37 0.614604 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816526 0.00000000 :BAN00039: 39 0.691314 0.863255 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507320 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849585 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791327 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527759027 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443825826 Ry :2S 001: 2S -59.370551352 Ry :2PP001: 2P* -51.072520413 Ry :2P 001: 2P -50.155117917 Ry :3S 001: 3S -6.038055568 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.652 0.000 0.000 548.652 :1S 002: 1S -860.283066558 Ry :2S 002: 2S -108.414997076 Ry :2PP002: 2P* -96.771609126 Ry :2P 002: 2P -94.084316915 Ry :3S 002: 3S -13.171729283 Ry :3PP002: 3P* -9.260675727 Ry :3P 002: 3P -8.891619726 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962256 0.000000 14883.123945 14889.086201 :RTO002: 2 39.158866 0.000000 34991.583438 35030.742304 :RTO003: 3 13.991776 0.000000 0.000000 13.991776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488720 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001289 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DIS : CHARGE DISTANCE ( 0.0003288 for atom 1 spin 1) 0.0001557 :BIG check (qbig,qrms,qtot) 0.110D-03 0.144D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.338D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.235D+01 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.9950 Expected 0.0260 Next 0.0213 All 0.9950 :INFO : Bounds 0.567D-01 0.200D+00 0.470D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 3.391 RED 0.995 PRED 0.026 NEXT 0.021 :INFO : DMIXM and Projections 0.567D-01 0.213D-01 :DIRP : |BROYD|= 0.913D-05 |PRATT|= 0.763D-04 ANGLE= 71.1 DEGREES :DIRB : |BROYD|= 0.318D-04 |PRATT|= 0.300D-03 ANGLE= 98.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553154 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487302 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265213 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.701 0.000 0.000 -145.701 partial forces :FOR003: 3.ATOM 16.391 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.701 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.391000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE214:214. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51847 *10**21 V / m**2 V20 TOT/SRF= 0.44901 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25923 0.00000 0.00000 -0.25923 0.00000 0.00000 0.00000 -0.25923 0.00000 0.00000 -0.25923 0.00000 0.00000 0.00000 0.51847 0.00000 0.00000 0.51847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74459 *10**21 V / m**2 V20 TOT/SRF= -4.10894 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37230 0.00000 0.00000 2.37230 0.00000 0.00000 0.00000 2.37230 0.00000 0.00000 2.37230 0.00000 0.00000 0.00000 -4.74459 0.00000 0.00000 -4.74459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.380 0.000 0.000 -694.380 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.391 0.000 0.000 -16.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391542E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391542E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059451E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059451E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545756E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545756E-02 :DEN : DENSITY INTEGRALS = -5974.755288 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504623 -3.5504623 -3.5424847 -3.5424847 -3.5410068 :EIG00006: -3.5391972 -2.9736947 -2.9733270 -2.1787548 -2.1787024 :EIG00011: -2.1781679 -2.1780133 -2.1772338 -2.1772338 -2.1771016 :EIG00016: -2.1771016 -2.1761132 -2.1760758 -0.4963131 -0.3971078 :EIG00021: -0.0042692 0.0928567 0.1389221 0.1389221 0.1748095 :EIG00026: 0.2345712 0.2345712 0.2747167 0.2942117 0.3494437 :EIG00031: 0.3573513 0.3573513 0.3963953 0.4764343 0.5779557 :EIG00036: 0.5779557 0.6146045 0.7296572 0.7630334 0.8250480 :EIG00041: 0.8250480 0.8257776 0.9270668 1.0974809 1.1368313 :EIG00046: 1.1368313 1.1624431 1.2066318 1.2195399 1.2195399 :EIG00051: 1.3338727 1.3739691 1.5009971 1.5082235 1.5082235 :EIG00056: 1.6336771 1.6336771 1.6419664 1.7083088 1.7083088 :EIG00061: 1.7564194 1.7744713 1.8146181 1.9697794 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178396 2.00000000 :BAN00025: 25 0.140724 0.207416 2.00000000 :BAN00026: 26 0.182003 0.245665 2.00000000 :BAN00027: 27 0.209255 0.251968 2.00000000 :BAN00028: 28 0.217484 0.298429 2.00000000 :BAN00029: 29 0.223668 0.316597 2.00000000 :BAN00030: 30 0.232016 0.349444 1.95516939 :BAN00031: 31 0.288332 0.367014 1.88910239 :BAN00032: 32 0.288422 0.371046 1.86203127 :BAN00033: 33 0.323848 0.460571 0.18062664 :BAN00034: 34 0.324599 0.484709 0.11307031 :BAN00035: 35 0.404282 0.577956 0.00000000 :BAN00036: 36 0.404306 0.578086 0.00000000 :BAN00037: 37 0.614605 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816526 0.00000000 :BAN00039: 39 0.691313 0.863255 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.506920 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849582 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791303 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527785042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443827463 Ry :2S 001: 2S -59.370553480 Ry :2PP001: 2P* -51.072522493 Ry :2P 001: 2P -50.155120001 Ry :3S 001: 3S -6.038057231 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.670 0.000 0.000 548.670 :1S 002: 1S -860.283065999 Ry :2S 002: 2S -108.414996521 Ry :2PP002: 2P* -96.771608564 Ry :2P 002: 2P -94.084316354 Ry :3S 002: 3S -13.171729017 Ry :3PP002: 3P* -9.260675462 Ry :3P 002: 3P -8.891619467 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962257 0.000000 14883.123851 14889.086108 :RTO002: 2 39.158865 0.000000 34991.583341 35030.742206 :RTO003: 3 13.991770 0.000000 0.000000 13.991770 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503498 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552057 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192002 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553154 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487302 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000083 :DIS : CHARGE DISTANCE ( 0.0003341 for atom 1 spin 1) 0.0001564 :BIG check (qbig,qrms,qtot) 0.111D-03 0.146D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.598D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.235D+01 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 1.0030 Expected 0.0213 Next 0.0180 All 1.0087 :INFO : Bounds 0.562D-01 0.200D+00 0.555D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 3.355 RED 1.003 PRED 0.021 NEXT 0.018 :INFO : DMIXM and Projections 0.562D-01 0.180D-01 :DIRP : |BROYD|= 0.581D-05 |PRATT|= 0.745D-04 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.170D-04 |PRATT|= 0.299D-03 ANGLE= 105.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553151 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487296 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265215 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.710 0.000 0.000 -145.710 partial forces :FOR003: 3.ATOM 16.391 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.710 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.391 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.710000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.391000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE215:215. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51869 *10**21 V / m**2 V20 TOT/SRF= 0.44920 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25934 0.00000 0.00000 -0.25934 0.00000 0.00000 0.00000 -0.25934 0.00000 0.00000 -0.25934 0.00000 0.00000 0.00000 0.51869 0.00000 0.00000 0.51869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74466 *10**21 V / m**2 V20 TOT/SRF= -4.10900 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37233 0.00000 0.00000 2.37233 0.00000 0.00000 0.00000 2.37233 0.00000 0.00000 2.37233 0.00000 0.00000 0.00000 -4.74466 0.00000 0.00000 -4.74466 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.372 0.000 0.000 -694.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.392 0.000 0.000 -16.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059448E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059448E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545764E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545764E-02 :DEN : DENSITY INTEGRALS = -5974.755303 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504616 -3.5504616 -3.5424841 -3.5424841 -3.5410069 :EIG00006: -3.5391974 -2.9736947 -2.9733270 -2.1787550 -2.1787026 :EIG00011: -2.1781680 -2.1780134 -2.1772339 -2.1772339 -2.1771017 :EIG00016: -2.1771017 -2.1761133 -2.1760759 -0.4963128 -0.3971076 :EIG00021: -0.0042690 0.0928574 0.1389224 0.1389224 0.1748103 :EIG00026: 0.2345715 0.2345715 0.2747167 0.2942117 0.3494445 :EIG00031: 0.3573516 0.3573516 0.3963961 0.4764344 0.5779558 :EIG00036: 0.5779558 0.6146048 0.7296577 0.7630334 0.8250482 :EIG00041: 0.8250482 0.8257777 0.9270669 1.0974809 1.1368315 :EIG00046: 1.1368315 1.1624432 1.2066319 1.2195400 1.2195400 :EIG00051: 1.3338728 1.3739692 1.5009973 1.5082235 1.5082235 :EIG00056: 1.6336772 1.6336772 1.6419669 1.7083092 1.7083092 :EIG00061: 1.7564194 1.7744715 1.8146184 1.9697794 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178396 2.00000000 :BAN00025: 25 0.140724 0.207416 2.00000000 :BAN00026: 26 0.182003 0.245666 2.00000000 :BAN00027: 27 0.209256 0.251968 2.00000000 :BAN00028: 28 0.217484 0.298430 2.00000000 :BAN00029: 29 0.223668 0.316597 2.00000000 :BAN00030: 30 0.232016 0.349445 1.95517040 :BAN00031: 31 0.288332 0.367014 1.88909943 :BAN00032: 32 0.288422 0.371046 1.86203057 :BAN00033: 33 0.323848 0.460571 0.18062884 :BAN00034: 34 0.324599 0.484709 0.11307077 :BAN00035: 35 0.404282 0.577956 0.00000000 :BAN00036: 36 0.404306 0.578087 0.00000000 :BAN00037: 37 0.614605 0.792990 0.00000000 :BAN00038: 38 0.626724 0.816526 0.00000000 :BAN00039: 39 0.691313 0.863256 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.506682 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849583 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791299 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527772865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443826776 Ry :2S 001: 2S -59.370553114 Ry :2PP001: 2P* -51.072522090 Ry :2P 001: 2P -50.155119603 Ry :3S 001: 3S -6.038056861 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.666 0.000 0.000 548.666 :1S 002: 1S -860.283066337 Ry :2S 002: 2S -108.414996748 Ry :2PP002: 2P* -96.771608808 Ry :2P 002: 2P -94.084316595 Ry :3S 002: 3S -13.171729137 Ry :3PP002: 3P* -9.260675581 Ry :3P 002: 3P -8.891619584 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962253 0.000000 14883.123783 14889.086036 :RTO002: 2 39.158866 0.000000 34991.583271 35030.742137 :RTO003: 3 13.991769 0.000000 0.000000 13.991769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488698 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553151 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487296 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003351 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001281 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0003351 for atom 1 spin 1) 0.0001573 :BIG check (qbig,qrms,qtot) 0.112D-03 0.146D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.597D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.236D+01 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 1.0014 Expected 0.0180 Next 0.0110 All 1.0020 :INFO : Bounds 0.561D-01 0.200D+00 0.906D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 3.320 RED 1.001 PRED 0.018 NEXT 0.011 :INFO : DMIXM and Projections 0.561D-01 0.110D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.737D-04 ANGLE= 136.8 DEGREES :DIRB : |BROYD|= 0.532D-04 |PRATT|= 0.299D-03 ANGLE= 102.7 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535214 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191981 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.706 0.000 0.000 -145.706 partial forces :FOR003: 3.ATOM 16.392 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.706 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.706000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.392000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE216:216. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51927 *10**21 V / m**2 V20 TOT/SRF= 0.44970 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25964 0.00000 0.00000 -0.25964 0.00000 0.00000 0.00000 -0.25964 0.00000 0.00000 -0.25964 0.00000 0.00000 0.00000 0.51927 0.00000 0.00000 0.51927 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74403 *10**21 V / m**2 V20 TOT/SRF= -4.10845 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37202 0.00000 0.00000 2.37202 0.00000 0.00000 0.00000 2.37202 0.00000 0.00000 2.37202 0.00000 0.00000 0.00000 -4.74403 0.00000 0.00000 -4.74403 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.304 0.000 0.000 -694.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.393 0.000 0.000 -16.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391663E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391663E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059524E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545737E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545737E-02 :DEN : DENSITY INTEGRALS = -5974.755257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504607 -3.5504607 -3.5424831 -3.5424831 -3.5410075 :EIG00006: -3.5391980 -2.9736948 -2.9733271 -2.1787555 -2.1787031 :EIG00011: -2.1781685 -2.1780139 -2.1772345 -2.1772345 -2.1771024 :EIG00016: -2.1771024 -2.1761140 -2.1760766 -0.4963119 -0.3971070 :EIG00021: -0.0042686 0.0928588 0.1389231 0.1389231 0.1748120 :EIG00026: 0.2345722 0.2345722 0.2747166 0.2942118 0.3494459 :EIG00031: 0.3573521 0.3573521 0.3963974 0.4764345 0.5779559 :EIG00036: 0.5779559 0.6146053 0.7296589 0.7630335 0.8250487 :EIG00041: 0.8250487 0.8257780 0.9270673 1.0974805 1.1368320 :EIG00046: 1.1368320 1.1624430 1.2066317 1.2195403 1.2195403 :EIG00051: 1.3338730 1.3739700 1.5009980 1.5082237 1.5082237 :EIG00056: 1.6336776 1.6336776 1.6419685 1.7083098 1.7083098 :EIG00061: 1.7564194 1.7744723 1.8146188 1.9697792 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178397 2.00000000 :BAN00025: 25 0.140725 0.207416 2.00000000 :BAN00026: 26 0.182004 0.245666 2.00000000 :BAN00027: 27 0.209257 0.251969 2.00000000 :BAN00028: 28 0.217485 0.298430 2.00000000 :BAN00029: 29 0.223670 0.316597 2.00000000 :BAN00030: 30 0.232017 0.349447 1.95517220 :BAN00031: 31 0.288333 0.367015 1.88909412 :BAN00032: 32 0.288423 0.371047 1.86202906 :BAN00033: 33 0.323849 0.460572 0.18063318 :BAN00034: 34 0.324600 0.484709 0.11307144 :BAN00035: 35 0.404283 0.577956 0.00000000 :BAN00036: 36 0.404307 0.578087 0.00000000 :BAN00037: 37 0.614605 0.792991 0.00000000 :BAN00038: 38 0.626724 0.816527 0.00000000 :BAN00039: 39 0.691314 0.863256 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.506223 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791312 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527760289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443827656 Ry :2S 001: 2S -59.370553595 Ry :2PP001: 2P* -51.072522631 Ry :2P 001: 2P -50.155120138 Ry :3S 001: 3S -6.038056496 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.632 0.000 0.000 548.632 :1S 002: 1S -860.283068480 Ry :2S 002: 2S -108.414998462 Ry :2PP002: 2P* -96.771610603 Ry :2P 002: 2P -94.084318379 Ry :3S 002: 3S -13.171729861 Ry :3PP002: 3P* -9.260676296 Ry :3P 002: 3P -8.891620281 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962243 0.000000 14883.123561 14889.085804 :RTO002: 2 39.158867 0.000000 34991.583121 35030.741987 :RTO003: 3 13.991769 0.000000 0.000000 13.991769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503522 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552009 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192018 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535214 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191981 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003397 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001306 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DIS : CHARGE DISTANCE ( 0.0003397 for atom 1 spin 1) 0.0001600 :BIG check (qbig,qrms,qtot) 0.113D-03 0.149D-03 0.160D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.344D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.195D+01 :INFO : Block 2 0.591D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.235D+01 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 1.0122 Expected 0.0110 Next 0.0108 All 1.0072 :INFO : Bounds 0.557D-01 0.200D+00 0.925D+01 0.557D-01 :DIRM : MEMORY 8/8 RESCALE 3.372 RED 1.012 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.557D-01 0.108D-01 :DIRP : |BROYD|= 0.196D-05 |PRATT|= 0.756D-04 ANGLE= 82.8 DEGREES :DIRB : |BROYD|= 0.976D-05 |PRATT|= 0.300D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535209 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487280 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191980 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.672 0.000 0.000 -145.672 partial forces :FOR003: 3.ATOM 16.393 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.672 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.672000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.393000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE217:217. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.51924 *10**21 V / m**2 V20 TOT/SRF= 0.44968 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25962 0.00000 0.00000 -0.25962 0.00000 0.00000 0.00000 -0.25962 0.00000 0.00000 -0.25962 0.00000 0.00000 0.00000 0.51924 0.00000 0.00000 0.51924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74402 *10**21 V / m**2 V20 TOT/SRF= -4.10844 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37201 0.00000 0.00000 2.37201 0.00000 0.00000 0.00000 2.37201 0.00000 0.00000 2.37201 0.00000 0.00000 0.00000 -4.74402 0.00000 0.00000 -4.74402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.301 0.000 0.000 -694.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.393 0.000 0.000 -16.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059520E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545735E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545735E-02 :DEN : DENSITY INTEGRALS = -5974.755266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54073 -0.46609 v5,v5c,v5x -1.36825 -0.60059 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67821 -0.67543 v5,v5c,v5x 0.00278 0.67821 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504607 -3.5504607 -3.5424831 -3.5424831 -3.5410074 :EIG00006: -3.5391979 -2.9736948 -2.9733271 -2.1787554 -2.1787030 :EIG00011: -2.1781684 -2.1780138 -2.1772344 -2.1772344 -2.1771022 :EIG00016: -2.1771022 -2.1761139 -2.1760765 -0.4963119 -0.3971070 :EIG00021: -0.0042686 0.0928586 0.1389231 0.1389231 0.1748119 :EIG00026: 0.2345722 0.2345722 0.2747167 0.2942119 0.3494458 :EIG00031: 0.3573521 0.3573521 0.3963974 0.4764345 0.5779560 :EIG00036: 0.5779560 0.6146053 0.7296588 0.7630336 0.8250486 :EIG00041: 0.8250486 0.8257781 0.9270673 1.0974806 1.1368320 :EIG00046: 1.1368320 1.1624430 1.2066317 1.2195404 1.2195404 :EIG00051: 1.3338731 1.3739700 1.5009980 1.5082237 1.5082237 :EIG00056: 1.6336776 1.6336776 1.6419684 1.7083097 1.7083097 :EIG00061: 1.7564194 1.7744723 1.8146188 1.9697792 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178397 2.00000000 :BAN00025: 25 0.140725 0.207416 2.00000000 :BAN00026: 26 0.182004 0.245666 2.00000000 :BAN00027: 27 0.209257 0.251969 2.00000000 :BAN00028: 28 0.217485 0.298430 2.00000000 :BAN00029: 29 0.223670 0.316598 2.00000000 :BAN00030: 30 0.232017 0.349447 1.95517205 :BAN00031: 31 0.288333 0.367015 1.88909463 :BAN00032: 32 0.288423 0.371047 1.86202919 :BAN00033: 33 0.323849 0.460572 0.18063274 :BAN00034: 34 0.324600 0.484709 0.11307140 :BAN00035: 35 0.404283 0.577956 0.00000000 :BAN00036: 36 0.404307 0.578087 0.00000000 :BAN00037: 37 0.614605 0.792991 0.00000000 :BAN00038: 38 0.626724 0.816527 0.00000000 :BAN00039: 39 0.691314 0.863256 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3554 1.2622 1.2173 2.3923 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.506267 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791315 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527757494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443827655 Ry :2S 001: 2S -59.370553423 Ry :2PP001: 2P* -51.072522476 Ry :2P 001: 2P -50.155119982 Ry :3S 001: 3S -6.038056443 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.631 0.000 0.000 548.631 :1S 002: 1S -860.283068428 Ry :2S 002: 2S -108.414998408 Ry :2PP002: 2P* -96.771610552 Ry :2P 002: 2P -94.084318328 Ry :3S 002: 3S -13.171729723 Ry :3PP002: 3P* -9.260676158 Ry :3P 002: 3P -8.891620142 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962245 0.000000 14883.123573 14889.085818 :RTO002: 2 39.158864 0.000000 34991.583118 35030.741982 :RTO003: 3 13.991769 0.000000 0.000000 13.991769 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552012 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535209 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487280 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191980 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001299 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DIS : CHARGE DISTANCE ( 0.0003385 for atom 1 spin 1) 0.0001594 :BIG check (qbig,qrms,qtot) 0.113D-03 0.148D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.576D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.253D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 0.9984 Expected 0.0108 Next 0.3732 All 0.9976 :INFO : Bounds 0.558D-01 0.200D+00 0.268D+00 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.586 RED 0.998 PRED 0.011 NEXT 0.373 :INFO : DMIXM and Projections 0.558D-01 0.373D+00 :DIRP : |BROYD|= 0.907D-03 |PRATT|= 0.805D-04 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.323D-02 |PRATT|= 0.301D-03 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553416 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192206 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.670 0.000 0.000 -145.670 partial forces :FOR003: 3.ATOM 16.393 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.670 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.670000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.393000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE218:218. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34412E+00 :EFG001: EFG = 0.50379 *10**21 V / m**2 V20 TOT/SRF= 0.43630 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25190 0.00000 0.00000 -0.25190 0.00000 0.00000 0.00000 -0.25190 0.00000 0.00000 -0.25190 0.00000 0.00000 0.00000 0.50379 0.00000 0.00000 0.50379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75359 *10**21 V / m**2 V20 TOT/SRF= -4.11673 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37680 0.00000 0.00000 2.37680 0.00000 0.00000 0.00000 2.37680 0.00000 0.00000 2.37680 0.00000 0.00000 0.00000 -4.75359 0.00000 0.00000 -4.75359 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.412 0.000 0.000 -694.412 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.272 0.000 0.000 -16.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391593E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391593E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055506E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055506E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546260E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546260E-02 :DEN : DENSITY INTEGRALS = -5974.758584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60065 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36827 -0.60065 -0.76762 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00274 0.67816 -0.67542 v5,v5c,v5x 0.00274 0.67816 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504740 -3.5504740 -3.5424959 -3.5424959 -3.5409639 :EIG00006: -3.5391541 -2.9737089 -2.9733412 -2.1787058 -2.1786534 :EIG00011: -2.1781187 -2.1779641 -2.1771839 -2.1771839 -2.1770517 :EIG00016: -2.1770517 -2.1760631 -2.1760257 -0.4963292 -0.3971084 :EIG00021: -0.0042827 0.0928116 0.1389127 0.1389127 0.1747683 :EIG00026: 0.2345625 0.2345625 0.2747331 0.2942246 0.3494103 :EIG00031: 0.3573466 0.3573466 0.3963728 0.4764353 0.5779699 :EIG00036: 0.5779699 0.6145881 0.7296235 0.7630330 0.8250300 :EIG00041: 0.8250300 0.8257683 0.9270577 1.0974820 1.1368072 :EIG00046: 1.1368072 1.1624439 1.2066375 1.2195333 1.2195333 :EIG00051: 1.3338699 1.3739502 1.5009692 1.5082214 1.5082214 :EIG00056: 1.6336601 1.6336601 1.6419103 1.7082791 1.7082791 :EIG00061: 1.7564171 1.7744414 1.8146069 1.9697803 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125053 0.178384 2.00000000 :BAN00025: 25 0.140718 0.207419 2.00000000 :BAN00026: 26 0.181987 0.245656 2.00000000 :BAN00027: 27 0.209218 0.251943 2.00000000 :BAN00028: 28 0.217472 0.298438 2.00000000 :BAN00029: 29 0.223644 0.316606 2.00000000 :BAN00030: 30 0.231982 0.349411 1.95511774 :BAN00031: 31 0.288322 0.367005 1.88927896 :BAN00032: 32 0.288405 0.371035 1.86206794 :BAN00033: 33 0.323853 0.460574 0.18047409 :BAN00034: 34 0.324604 0.484704 0.11306127 :BAN00035: 35 0.404289 0.577970 0.00000000 :BAN00036: 36 0.404313 0.578100 0.00000000 :BAN00037: 37 0.614588 0.792982 0.00000000 :BAN00038: 38 0.626728 0.816501 0.00000000 :BAN00039: 39 0.691311 0.863223 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3350 0.0000 1.3553 1.2625 1.2173 2.3920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0972 0.4138 0.1355 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.523997 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6054 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.791662 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527142211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5316198785 = 26.1641140227 sum_i Sigma_oo(i)*n(i)/2= 81.8100849479 *n/2= 81.7871423157 :EORB -0.625550315136 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443815107 Ry :2S 001: 2S -59.370504500 Ry :2PP001: 2P* -51.072476905 Ry :2P 001: 2P -50.155074138 Ry :3S 001: 3S -6.038045415 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.523 0.000 0.000 548.523 :1S 002: 1S -860.283012588 Ry :2S 002: 2S -108.414948855 Ry :2PP002: 2P* -96.771560559 Ry :2P 002: 2P -94.084268380 Ry :3S 002: 3S -13.171676815 Ry :3PP002: 3P* -9.260623504 Ry :3P 002: 3P -8.891567523 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962759 0.000000 14883.137305 14889.100064 :RTO002: 2 39.157982 0.000000 34991.582789 35030.740771 :RTO003: 3 13.991859 0.000000 0.000000 13.991859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487809 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191993 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553416 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192206 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000320 :DIS : CHARGE DISTANCE ( 0.0001046 for atom 2 spin 1) 0.0000774 :BIG check (qbig,qrms,qtot) 0.349D-04 0.594D-04 0.774D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88540 DISTAN 0.656D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.129D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.223D+01 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 0.4225 Expected 0.3732 Next 0.9659 All 0.3825 :INFO : Bounds 0.112D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.543 RED 0.423 PRED 0.373 NEXT 0.966 :INFO : DMIXM and Projections 0.104D+00 0.966D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.686D-04 ANGLE= 28.4 DEGREES :DIRB : |BROYD|= 0.302D-03 |PRATT|= 0.213D-03 ANGLE= 36.6 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192170 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265214 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.889 0.000 0.000 -145.889 partial forces :FOR003: 3.ATOM 16.272 0.000 0.000 -16.272 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.889 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.272 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.889000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.272000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE219:219. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34412E+00 :EFG001: EFG = 0.50476 *10**21 V / m**2 V20 TOT/SRF= 0.43713 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25238 0.00000 0.00000 -0.25238 0.00000 0.00000 0.00000 -0.25238 0.00000 0.00000 -0.25238 0.00000 0.00000 0.00000 0.50476 0.00000 0.00000 0.50476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75514 *10**21 V / m**2 V20 TOT/SRF= -4.11807 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37757 0.00000 0.00000 2.37757 0.00000 0.00000 0.00000 2.37757 0.00000 0.00000 2.37757 0.00000 0.00000 0.00000 -4.75514 0.00000 0.00000 -4.75514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.623 0.000 0.000 -694.623 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.266 0.000 0.000 -16.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055216E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055216E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546229E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546229E-02 :DEN : DENSITY INTEGRALS = -5974.757848 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54080 -0.46609 v5,v5c,v5x -1.36829 -0.60067 -0.76762 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67543 v5,v5c,v5x 0.00275 0.67817 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504849 -3.5504849 -3.5425069 -3.5425069 -3.5409782 :EIG00006: -3.5391685 -2.9736992 -2.9733316 -2.1787090 -2.1786566 :EIG00011: -2.1781219 -2.1779673 -2.1771867 -2.1771867 -2.1770545 :EIG00016: -2.1770545 -2.1760658 -2.1760284 -0.4963299 -0.3971086 :EIG00021: -0.0042818 0.0928067 0.1389058 0.1389058 0.1747602 :EIG00026: 0.2345584 0.2345584 0.2747258 0.2942144 0.3494003 :EIG00031: 0.3573397 0.3573397 0.3963633 0.4764371 0.5779669 :EIG00036: 0.5779669 0.6145894 0.7296198 0.7630323 0.8250326 :EIG00041: 0.8250326 0.8257689 0.9270593 1.0974883 1.1368096 :EIG00046: 1.1368096 1.1624465 1.2066406 1.2195352 1.2195352 :EIG00051: 1.3338720 1.3739512 1.5009704 1.5082239 1.5082239 :EIG00056: 1.6336636 1.6336636 1.6419080 1.7082791 1.7082791 :EIG00061: 1.7564191 1.7744415 1.8146079 1.9697855 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125050 0.178383 2.00000000 :BAN00025: 25 0.140715 0.207415 2.00000000 :BAN00026: 26 0.181984 0.245651 2.00000000 :BAN00027: 27 0.209210 0.251934 2.00000000 :BAN00028: 28 0.217464 0.298428 2.00000000 :BAN00029: 29 0.223636 0.316599 2.00000000 :BAN00030: 30 0.231981 0.349401 1.95510910 :BAN00031: 31 0.288311 0.366999 1.88929796 :BAN00032: 32 0.288395 0.371029 1.86207627 :BAN00033: 33 0.323842 0.460569 0.18046579 :BAN00034: 34 0.324593 0.484703 0.11305088 :BAN00035: 35 0.404280 0.577967 0.00000000 :BAN00036: 36 0.404305 0.578097 0.00000000 :BAN00037: 37 0.614589 0.792983 0.00000000 :BAN00038: 38 0.626730 0.816500 0.00000000 :BAN00039: 39 0.691310 0.863223 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156503 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2276 0.0302 2.1446 4.3349 0.0000 1.3566 1.2652 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1572 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.546224 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849255 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5593 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.776368 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131085 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528660225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443824641 Ry :2S 001: 2S -59.370517645 Ry :2PP001: 2P* -51.072489655 Ry :2P 001: 2P -50.155086924 Ry :3S 001: 3S -6.038057847 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.647 0.000 0.000 548.647 :1S 002: 1S -860.283018571 Ry :2S 002: 2S -108.414953863 Ry :2PP002: 2P* -96.771565730 Ry :2P 002: 2P -94.084273530 Ry :3S 002: 3S -13.171680037 Ry :3PP002: 3P* -9.260626685 Ry :3P 002: 3P -8.891570663 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963198 0.000000 14883.135873 14889.099070 :RTO002: 2 39.156573 0.000000 34991.582213 35030.738786 :RTO003: 3 13.991795 0.000000 0.000000 13.991795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556950 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485416 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192170 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003221 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003124 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000958 :DIS : CHARGE DISTANCE ( 0.0003221 for atom 1 spin 1) 0.0002434 :BIG check (qbig,qrms,qtot) 0.107D-03 0.187D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88546 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.648D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 3.9743 Expected 0.9659 Next 0.2018 All 4.8250 :INFO : Bounds 0.518D-01 0.200D+00 0.495D+00 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.626 RED 3.974 PRED 0.966 NEXT 0.202 :INFO : DMIXM and Projections 0.518D-01 0.202D+00 :DIRP : |BROYD|= 0.113D-03 |PRATT|= 0.878D-04 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.399D-03 |PRATT|= 0.516D-03 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531382 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553343 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192176 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.976 0.000 0.000 -145.976 partial forces :FOR003: 3.ATOM 16.266 0.000 0.000 -16.266 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 -145.976 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.266 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 -145.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.266000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE220:220. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50483 *10**21 V / m**2 V20 TOT/SRF= 0.43719 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25241 0.00000 0.00000 -0.25241 0.00000 0.00000 0.00000 -0.25241 0.00000 0.00000 -0.25241 0.00000 0.00000 0.00000 0.50483 0.00000 0.00000 0.50483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75353 *10**21 V / m**2 V20 TOT/SRF= -4.11668 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37676 0.00000 0.00000 2.37676 0.00000 0.00000 0.00000 2.37676 0.00000 0.00000 2.37676 0.00000 0.00000 0.00000 -4.75353 0.00000 0.00000 -4.75353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.539 0.000 0.000 -694.539 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.277 0.000 0.000 -16.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391539E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055699E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055699E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546188E-02 :DEN : DENSITY INTEGRALS = -5974.757968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60065 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54079 -0.46609 v5,v5c,v5x -1.36828 -0.60065 -0.76763 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67542 v5,v5c,v5x 0.00275 0.67817 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504786 -3.5504786 -3.5425005 -3.5425005 -3.5409724 :EIG00006: -3.5391627 -2.9737035 -2.9733358 -2.1787117 -2.1786593 :EIG00011: -2.1781246 -2.1779700 -2.1771897 -2.1771897 -2.1770575 :EIG00016: -2.1770575 -2.1760689 -2.1760315 -0.4963289 -0.3971090 :EIG00021: -0.0042814 0.0928121 0.1389102 0.1389102 0.1747669 :EIG00026: 0.2345610 0.2345610 0.2747291 0.2942196 0.3494076 :EIG00031: 0.3573439 0.3573439 0.3963694 0.4764358 0.5779674 :EIG00036: 0.5779674 0.6145895 0.7296238 0.7630329 0.8250323 :EIG00041: 0.8250323 0.8257693 0.9270590 1.0974850 1.1368099 :EIG00046: 1.1368099 1.1624450 1.2066384 1.2195344 1.2195344 :EIG00051: 1.3338709 1.3739517 1.5009716 1.5082225 1.5082225 :EIG00056: 1.6336628 1.6336628 1.6419130 1.7082811 1.7082811 :EIG00061: 1.7564184 1.7744435 1.8146079 1.9697827 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125054 0.178384 2.00000000 :BAN00025: 25 0.140717 0.207417 2.00000000 :BAN00026: 26 0.181986 0.245654 2.00000000 :BAN00027: 27 0.209216 0.251940 2.00000000 :BAN00028: 28 0.217469 0.298433 2.00000000 :BAN00029: 29 0.223642 0.316603 2.00000000 :BAN00030: 30 0.231984 0.349408 1.95511644 :BAN00031: 31 0.288318 0.367003 1.88927826 :BAN00032: 32 0.288402 0.371033 1.86206972 :BAN00033: 33 0.323848 0.460571 0.18047858 :BAN00034: 34 0.324599 0.484703 0.11305701 :BAN00035: 35 0.404284 0.577967 0.00000000 :BAN00036: 36 0.404309 0.578098 0.00000000 :BAN00037: 37 0.614590 0.792983 0.00000000 :BAN00038: 38 0.626728 0.816502 0.00000000 :BAN00039: 39 0.691311 0.863225 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156454 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2276 0.0302 2.1446 4.3349 0.0000 1.3566 1.2652 1.2157 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1571 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.546096 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849275 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6052 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.776400 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131086 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528564900 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443819952 Ry :2S 001: 2S -59.370513811 Ry :2PP001: 2P* -51.072485772 Ry :2P 001: 2P -50.155083042 Ry :3S 001: 3S -6.038051833 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.608 0.000 0.000 548.608 :1S 002: 1S -860.283019525 Ry :2S 002: 2S -108.414955125 Ry :2PP002: 2P* -96.771566886 Ry :2P 002: 2P -94.084274702 Ry :3S 002: 3S -13.171682976 Ry :3PP002: 3P* -9.260629627 Ry :3P 002: 3P -8.891573630 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963145 0.000000 14883.135622 14889.098766 :RTO002: 2 39.156625 0.000000 34991.582781 35030.739406 :RTO003: 3 13.991818 0.000000 0.000000 13.991818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556465 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485618 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191239 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531382 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553343 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192176 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002919 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000885 :DIS : CHARGE DISTANCE ( 0.0002919 for atom 1 spin 1) 0.0002219 :BIG check (qbig,qrms,qtot) 0.973D-04 0.170D-03 0.222D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88546 DISTAN 0.154D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.623D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.218D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.9491 Expected 0.2018 Next 0.1805 All 0.9606 :INFO : Bounds 0.539D-01 0.200D+00 0.554D+00 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.712 RED 0.949 PRED 0.202 NEXT 0.180 :INFO : DMIXM and Projections 0.539D-01 0.180D+00 :DIRP : |BROYD|= 0.344D-03 |PRATT|= 0.876D-04 ANGLE= 140.5 DEGREES :DIRB : |BROYD|= 0.122D-02 |PRATT|= 0.516D-03 ANGLE= 142.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192162 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277132 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.931 0.000 0.000 -145.931 partial forces :FOR003: 3.ATOM 16.277 0.000 0.000 -16.277 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 -145.931 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.277 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 -145.931000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.277000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE221:221. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34411E+00 :EFG001: EFG = 0.50374 *10**21 V / m**2 V20 TOT/SRF= 0.43625 -0.00886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25187 0.00000 0.00000 -0.25187 0.00000 0.00000 0.00000 -0.25187 0.00000 0.00000 -0.25187 0.00000 0.00000 0.00000 0.50374 0.00000 0.00000 0.50374 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75817 *10**21 V / m**2 V20 TOT/SRF= -4.12069 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37908 0.00000 0.00000 2.37908 0.00000 0.00000 0.00000 2.37908 0.00000 0.00000 2.37908 0.00000 0.00000 0.00000 -4.75817 0.00000 0.00000 -4.75817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.685 0.000 0.000 -694.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.246 0.000 0.000 -16.246 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391624E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391624E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054238E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054238E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546327E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546327E-02 :DEN : DENSITY INTEGRALS = -5974.758164 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54081 -0.46609 v5,v5c,v5x -1.36830 -0.60068 -0.76762 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00274 0.67817 -0.67543 v5,v5c,v5x 0.00274 0.67817 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504881 -3.5504881 -3.5425100 -3.5425100 -3.5409773 :EIG00006: -3.5391676 -2.9736955 -2.9733278 -2.1787036 -2.1786512 :EIG00011: -2.1781164 -2.1779618 -2.1771807 -2.1771807 -2.1770485 :EIG00016: -2.1770485 -2.1760597 -2.1760223 -0.4963317 -0.3971079 :EIG00021: -0.0042824 0.0927995 0.1389027 0.1389027 0.1747536 :EIG00026: 0.2345566 0.2345566 0.2747261 0.2942127 0.3493938 :EIG00031: 0.3573374 0.3573374 0.3963596 0.4764391 0.5779690 :EIG00036: 0.5779690 0.6145886 0.7296147 0.7630328 0.8250324 :EIG00041: 0.8250324 0.8257683 0.9270597 1.0974924 1.1368081 :EIG00046: 1.1368081 1.1624492 1.2066439 1.2195361 1.2195361 :EIG00051: 1.3338738 1.3739497 1.5009675 1.5082258 1.5082258 :EIG00056: 1.6336637 1.6336637 1.6418993 1.7082759 1.7082759 :EIG00061: 1.7564204 1.7744378 1.8146085 1.9697891 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125044 0.178382 2.00000000 :BAN00025: 25 0.140714 0.207414 2.00000000 :BAN00026: 26 0.181981 0.245648 2.00000000 :BAN00027: 27 0.209203 0.251929 2.00000000 :BAN00028: 28 0.217460 0.298425 2.00000000 :BAN00029: 29 0.223631 0.316598 2.00000000 :BAN00030: 30 0.231976 0.349395 1.95510065 :BAN00031: 31 0.288307 0.366996 1.88932536 :BAN00032: 32 0.288390 0.371026 1.86208308 :BAN00033: 33 0.323839 0.460569 0.18044422 :BAN00034: 34 0.324590 0.484703 0.11304669 :BAN00035: 35 0.404280 0.577969 0.00000000 :BAN00036: 36 0.404304 0.578099 0.00000000 :BAN00037: 37 0.614589 0.792984 0.00000000 :BAN00038: 38 0.626733 0.816497 0.00000000 :BAN00039: 39 0.691311 0.863220 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2277 0.0302 2.1446 4.3349 0.0000 1.3566 1.2652 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1572 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.547539 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849235 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5593 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.776378 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131087 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528626194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443820356 Ry :2S 001: 2S -59.370510684 Ry :2PP001: 2P* -51.072482838 Ry :2P 001: 2P -50.155080102 Ry :3S 001: 3S -6.038058902 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.660 0.000 0.000 548.660 :1S 002: 1S -860.283015794 Ry :2S 002: 2S -108.414950857 Ry :2PP002: 2P* -96.771562874 Ry :2P 002: 2P -94.084270653 Ry :3S 002: 3S -13.171674110 Ry :3PP002: 3P* -9.260620761 Ry :3P 002: 3P -8.891564695 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963288 0.000000 14883.136859 14889.100147 :RTO002: 2 39.156476 0.000000 34991.581334 35030.737810 :RTO003: 3 13.991776 0.000000 0.000000 13.991776 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501870 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557273 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192162 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001015 :DIS : CHARGE DISTANCE ( 0.0003723 for atom 1 spin 1) 0.0002746 :BIG check (qbig,qrms,qtot) 0.124D-03 0.213D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88544 DISTAN 0.185D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.699D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.216D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 1.1644 Expected 0.1805 Next 0.1207 All 1.1252 :INFO : Bounds 0.479D-01 0.200D+00 0.828D+00 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 3.794 RED 1.164 PRED 0.180 NEXT 0.121 :INFO : DMIXM and Projections 0.479D-01 0.121D+00 :DIRP : |BROYD|= 0.503D-03 |PRATT|= 0.959D-04 ANGLE= 137.1 DEGREES :DIRB : |BROYD|= 0.174D-02 |PRATT|= 0.516D-03 ANGLE= 146.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532588 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.025 0.000 0.000 -146.025 partial forces :FOR003: 3.ATOM 16.246 0.000 0.000 -16.246 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.025 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.246 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.025000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.246000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE222:222. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34411E+00 :EFG001: EFG = 0.50772 *10**21 V / m**2 V20 TOT/SRF= 0.43970 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25386 0.00000 0.00000 -0.25386 0.00000 0.00000 0.00000 -0.25386 0.00000 0.00000 -0.25386 0.00000 0.00000 0.00000 0.50772 0.00000 0.00000 0.50772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.76494 *10**21 V / m**2 V20 TOT/SRF= -4.12656 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38247 0.00000 0.00000 2.38247 0.00000 0.00000 0.00000 2.38247 0.00000 0.00000 2.38247 0.00000 0.00000 0.00000 -4.76494 0.00000 0.00000 -4.76494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.750 0.000 0.000 -694.750 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.247 0.000 0.000 -16.247 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391744E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391744E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546457E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546457E-02 :DEN : DENSITY INTEGRALS = -5974.758278 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54083 -0.46609 v5,v5c,v5x -1.36833 -0.60071 -0.76762 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504793 -3.5504793 -3.5425011 -3.5425011 -3.5409823 :EIG00006: -3.5391726 -2.9736777 -2.9733100 -2.1787117 -2.1786593 :EIG00011: -2.1781242 -2.1779696 -2.1771873 -2.1771873 -2.1770551 :EIG00016: -2.1770551 -2.1760659 -2.1760286 -0.4963281 -0.3971042 :EIG00021: -0.0042756 0.0928049 0.1389047 0.1389047 0.1747635 :EIG00026: 0.2345600 0.2345600 0.2747270 0.2942109 0.3494008 :EIG00031: 0.3573404 0.3573404 0.3963719 0.4764465 0.5779734 :EIG00036: 0.5779734 0.6145952 0.7296199 0.7630382 0.8250420 :EIG00041: 0.8250420 0.8257730 0.9270673 1.0975050 1.1368163 :EIG00046: 1.1368163 1.1624594 1.2066525 1.2195439 1.2195439 :EIG00051: 1.3338826 1.3739555 1.5009733 1.5082346 1.5082346 :EIG00056: 1.6336739 1.6336739 1.6419021 1.7082839 1.7082839 :EIG00061: 1.7564275 1.7744429 1.8146201 1.9698005 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125050 0.178387 2.00000000 :BAN00025: 25 0.140718 0.207419 2.00000000 :BAN00026: 26 0.181986 0.245651 2.00000000 :BAN00027: 27 0.209212 0.251936 2.00000000 :BAN00028: 28 0.217464 0.298424 2.00000000 :BAN00029: 29 0.223632 0.316599 2.00000000 :BAN00030: 30 0.231981 0.349402 1.95510776 :BAN00031: 31 0.288308 0.366999 1.88930814 :BAN00032: 32 0.288393 0.371029 1.86207850 :BAN00033: 33 0.323840 0.460574 0.18045864 :BAN00034: 34 0.324592 0.484709 0.11304696 :BAN00035: 35 0.404285 0.577973 0.00000000 :BAN00036: 36 0.404309 0.578104 0.00000000 :BAN00037: 37 0.614595 0.792992 0.00000000 :BAN00038: 38 0.626742 0.816503 0.00000000 :BAN00039: 39 0.691319 0.863227 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156560 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2277 0.0302 2.1446 4.3349 0.0000 1.3566 1.2652 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1572 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.543493 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5593 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.776341 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619095 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131083 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528529423 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443788684 Ry :2S 001: 2S -59.370490927 Ry :2PP001: 2P* -51.072461458 Ry :2P 001: 2P -50.155058883 Ry :3S 001: 3S -6.038054381 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.706 0.000 0.000 548.706 :1S 002: 1S -860.283035742 Ry :2S 002: 2S -108.414966811 Ry :2PP002: 2P* -96.771579557 Ry :2P 002: 2P -94.084287239 Ry :3S 002: 3S -13.171682161 Ry :3PP002: 3P* -9.260628683 Ry :3P 002: 3P -8.891572454 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963316 0.000000 14883.132647 14889.095963 :RTO002: 2 39.156648 0.000000 34991.578242 35030.734890 :RTO003: 3 13.991679 0.000000 0.000000 13.991679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557518 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532588 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004204 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003340 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000955 :DIS : CHARGE DISTANCE ( 0.0004204 for atom 1 spin 1) 0.0002833 :BIG check (qbig,qrms,qtot) 0.140D-03 0.223D-03 0.283D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88562 DISTAN 0.221D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.795D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.215D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.1667 Expected 0.1207 Next 0.1066 All 1.1389 :INFO : Bounds 0.420D-01 0.200D+00 0.938D+00 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 3.873 RED 1.167 PRED 0.121 NEXT 0.107 :INFO : DMIXM and Projections 0.420D-01 0.107D+00 :DIRP : |BROYD|= 0.438D-04 |PRATT|= 0.103D-03 ANGLE= 151.9 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.517D-03 ANGLE= 162.5 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552849 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488841 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191975 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.044 0.000 0.000 -146.044 partial forces :FOR003: 3.ATOM 16.247 0.000 0.000 -16.247 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.044 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.247 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.044000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.247000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE223:223. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34411E+00 :EFG001: EFG = 0.50796 *10**21 V / m**2 V20 TOT/SRF= 0.43990 -0.00885 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25398 0.00000 0.00000 -0.25398 0.00000 0.00000 0.00000 -0.25398 0.00000 0.00000 -0.25398 0.00000 0.00000 0.00000 0.50796 0.00000 0.00000 0.50796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.76545 *10**21 V / m**2 V20 TOT/SRF= -4.12700 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38272 0.00000 0.00000 2.38272 0.00000 0.00000 0.00000 2.38272 0.00000 0.00000 2.38272 0.00000 0.00000 0.00000 -4.76545 0.00000 0.00000 -4.76545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.740 0.000 0.000 -694.740 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.248 0.000 0.000 -16.248 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052520E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4052520E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546490E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546490E-02 :DEN : DENSITY INTEGRALS = -5974.758410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54083 -0.46609 v5,v5c,v5x -1.36833 -0.60071 -0.76762 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504785 -3.5504785 -3.5425003 -3.5425003 -3.5409823 :EIG00006: -3.5391725 -2.9736772 -2.9733095 -2.1787107 -2.1786583 :EIG00011: -2.1781232 -2.1779686 -2.1771862 -2.1771862 -2.1770540 :EIG00016: -2.1770540 -2.1760648 -2.1760274 -0.4963274 -0.3971035 :EIG00021: -0.0042751 0.0928054 0.1389053 0.1389053 0.1747643 :EIG00026: 0.2345607 0.2345607 0.2747272 0.2942111 0.3494014 :EIG00031: 0.3573409 0.3573409 0.3963729 0.4764472 0.5779741 :EIG00036: 0.5779741 0.6145959 0.7296205 0.7630387 0.8250426 :EIG00041: 0.8250426 0.8257735 0.9270678 1.0975055 1.1368169 :EIG00046: 1.1368169 1.1624601 1.2066532 1.2195445 1.2195445 :EIG00051: 1.3338834 1.3739562 1.5009737 1.5082352 1.5082352 :EIG00056: 1.6336745 1.6336745 1.6419026 1.7082845 1.7082845 :EIG00061: 1.7564280 1.7744435 1.8146209 1.9698010 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125050 0.178388 2.00000000 :BAN00025: 25 0.140718 0.207419 2.00000000 :BAN00026: 26 0.181987 0.245652 2.00000000 :BAN00027: 27 0.209213 0.251937 2.00000000 :BAN00028: 28 0.217464 0.298425 2.00000000 :BAN00029: 29 0.223633 0.316600 2.00000000 :BAN00030: 30 0.231982 0.349402 1.95510804 :BAN00031: 31 0.288308 0.366999 1.88930789 :BAN00032: 32 0.288393 0.371029 1.86207794 :BAN00033: 33 0.323841 0.460575 0.18045909 :BAN00034: 34 0.324592 0.484710 0.11304705 :BAN00035: 35 0.404285 0.577974 0.00000000 :BAN00036: 36 0.404310 0.578105 0.00000000 :BAN00037: 37 0.614596 0.792993 0.00000000 :BAN00038: 38 0.626742 0.816503 0.00000000 :BAN00039: 39 0.691319 0.863227 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156561 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2277 0.0302 2.1446 4.3349 0.0000 1.3566 1.2652 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1572 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.543306 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849238 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5593 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.776355 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619095 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131083 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528483369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443786256 Ry :2S 001: 2S -59.370489244 Ry :2PP001: 2P* -51.072459670 Ry :2P 001: 2P -50.155057105 Ry :3S 001: 3S -6.038053799 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.701 0.000 0.000 548.701 :1S 002: 1S -860.283034365 Ry :2S 002: 2S -108.414965418 Ry :2PP002: 2P* -96.771578163 Ry :2P 002: 2P -94.084285846 Ry :3S 002: 3S -13.171681051 Ry :3PP002: 3P* -9.260627576 Ry :3P 002: 3P -8.891571354 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963318 0.000000 14883.132396 14889.095714 :RTO002: 2 39.156640 0.000000 34991.577963 35030.734603 :RTO003: 3 13.991677 0.000000 0.000000 13.991677 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557528 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485244 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190948 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552849 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488841 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191975 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000945 :DIS : CHARGE DISTANCE ( 0.0004242 for atom 1 spin 1) 0.0002843 :BIG check (qbig,qrms,qtot) 0.141D-03 0.224D-03 0.284D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88563 DISTAN 0.225D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.807D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.215D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 1.0154 Expected 0.1066 Next 0.0894 All 1.0147 :INFO : Bounds 0.414D-01 0.200D+00 0.112D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.953 RED 1.015 PRED 0.107 NEXT 0.089 :INFO : DMIXM and Projections 0.414D-01 0.894D-01 :DIRP : |BROYD|= 0.803D-03 |PRATT|= 0.105D-03 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.347D-02 |PRATT|= 0.517D-03 ANGLE= 12.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532748 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192054 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.039 0.000 0.000 -146.039 partial forces :FOR003: 3.ATOM 16.248 0.000 0.000 -16.248 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.039 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.248 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.039000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.248000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE224:224. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50860 *10**21 V / m**2 V20 TOT/SRF= 0.44046 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25430 0.00000 0.00000 -0.25430 0.00000 0.00000 0.00000 -0.25430 0.00000 0.00000 -0.25430 0.00000 0.00000 0.00000 0.50860 0.00000 0.00000 0.50860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75661 *10**21 V / m**2 V20 TOT/SRF= -4.11935 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37831 0.00000 0.00000 2.37831 0.00000 0.00000 0.00000 2.37831 0.00000 0.00000 2.37831 0.00000 0.00000 0.00000 -4.75661 0.00000 0.00000 -4.75661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.824 0.000 0.000 -694.824 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.260 0.000 0.000 -16.260 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391370E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391370E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055054E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055054E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545789E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545789E-02 :DEN : DENSITY INTEGRALS = -5974.755677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60065 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36829 -0.60065 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67819 -0.67543 v5,v5c,v5x 0.00275 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504725 -3.5504725 -3.5424944 -3.5424944 -3.5409813 :EIG00006: -3.5391716 -2.9736783 -2.9733106 -2.1787500 -2.1786976 :EIG00011: -2.1781627 -2.1780081 -2.1772267 -2.1772267 -2.1770945 :EIG00016: -2.1770945 -2.1761055 -2.1760681 -0.4963338 -0.3971158 :EIG00021: -0.0042765 0.0928169 0.1389059 0.1389059 0.1747741 :EIG00026: 0.2345571 0.2345571 0.2747283 0.2942159 0.3494150 :EIG00031: 0.3573418 0.3573418 0.3963780 0.4764381 0.5779636 :EIG00036: 0.5779636 0.6145899 0.7296262 0.7630356 0.8250402 :EIG00041: 0.8250402 0.8257691 0.9270633 1.0974979 1.1368152 :EIG00046: 1.1368152 1.1624525 1.2066424 1.2195363 1.2195363 :EIG00051: 1.3338729 1.3739491 1.5009773 1.5082275 1.5082275 :EIG00056: 1.6336705 1.6336705 1.6419137 1.7082858 1.7082858 :EIG00061: 1.7564231 1.7744443 1.8146151 1.9697942 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125056 0.178382 2.00000000 :BAN00025: 25 0.140714 0.207417 2.00000000 :BAN00026: 26 0.181986 0.245650 2.00000000 :BAN00027: 27 0.209222 0.251944 2.00000000 :BAN00028: 28 0.217470 0.298430 2.00000000 :BAN00029: 29 0.223641 0.316601 2.00000000 :BAN00030: 30 0.231986 0.349416 1.95513014 :BAN00031: 31 0.288319 0.367000 1.88923445 :BAN00032: 32 0.288404 0.371030 1.86206776 :BAN00033: 33 0.323844 0.460572 0.18050831 :BAN00034: 34 0.324595 0.484705 0.11305935 :BAN00035: 35 0.404287 0.577964 0.00000000 :BAN00036: 36 0.404311 0.578094 0.00000000 :BAN00037: 37 0.614590 0.792986 0.00000000 :BAN00038: 38 0.626733 0.816503 0.00000000 :BAN00039: 39 0.691314 0.863228 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156458 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2276 0.0302 2.1446 4.3349 0.0000 1.3566 1.2651 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1571 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.541240 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849311 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6052 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.776006 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131080 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529213270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443800822 Ry :2S 001: 2S -59.370504792 Ry :2PP001: 2P* -51.072475485 Ry :2P 001: 2P -50.155072873 Ry :3S 001: 3S -6.038050738 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.788 0.000 0.000 548.788 :1S 002: 1S -860.283087679 Ry :2S 002: 2S -108.415015640 Ry :2PP002: 2P* -96.771628835 Ry :2P 002: 2P -94.084336461 Ry :3S 002: 3S -13.171722694 Ry :3PP002: 3P* -9.260669017 Ry :3P 002: 3P -8.891612571 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963134 0.000000 14883.131785 14889.094919 :RTO002: 2 39.157155 0.000000 34991.582204 35030.739358 :RTO003: 3 13.991675 0.000000 0.000000 13.991675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501910 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485977 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532748 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192054 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002326 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000908 :DIS : CHARGE DISTANCE ( 0.0003000 for atom 1 spin 1) 0.0002078 :BIG check (qbig,qrms,qtot) 0.100D-03 0.159D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88558 DISTAN 0.150D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.567D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.212D+01 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 0.6854 Expected 0.0894 Next 0.1243 All 0.7017 :INFO : Bounds 0.591D-01 0.200D+00 0.805D+00 0.591D-01 :DIRM : MEMORY 8/8 RESCALE 4.048 RED 0.685 PRED 0.089 NEXT 0.124 :INFO : DMIXM and Projections 0.591D-01 0.124D+00 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.102D-03 ANGLE= 19.2 DEGREES :DIRB : |BROYD|= 0.539D-03 |PRATT|= 0.518D-03 ANGLE= 12.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553291 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488250 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.036 0.000 0.000 -146.036 partial forces :FOR003: 3.ATOM 16.260 0.000 0.000 -16.260 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 -146.036 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.260 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 -146.036000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.260000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE225:225. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50875 *10**21 V / m**2 V20 TOT/SRF= 0.44059 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25437 0.00000 0.00000 -0.25437 0.00000 0.00000 0.00000 -0.25437 0.00000 0.00000 -0.25437 0.00000 0.00000 0.00000 0.50875 0.00000 0.00000 0.50875 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75541 *10**21 V / m**2 V20 TOT/SRF= -4.11831 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37771 0.00000 0.00000 2.37771 0.00000 0.00000 0.00000 2.37771 0.00000 0.00000 2.37771 0.00000 0.00000 0.00000 -4.75541 0.00000 0.00000 -4.75541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.803 0.000 0.000 -694.803 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.265 0.000 0.000 -16.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391320E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391320E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055431E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545711E-02 :DEN : DENSITY INTEGRALS = -5974.755581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54081 -0.46610 v5,v5c,v5x -1.36829 -0.60064 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67819 -0.67544 v5,v5c,v5x 0.00275 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504701 -3.5504701 -3.5424921 -3.5424921 -3.5409800 :EIG00006: -3.5391703 -2.9736800 -2.9733124 -2.1787527 -2.1787003 :EIG00011: -2.1781654 -2.1780108 -2.1772295 -2.1772295 -2.1770973 :EIG00016: -2.1770973 -2.1761083 -2.1760710 -0.4963333 -0.3971163 :EIG00021: -0.0042759 0.0928203 0.1389074 0.1389074 0.1747773 :EIG00026: 0.2345579 0.2345579 0.2747294 0.2942179 0.3494187 :EIG00031: 0.3573432 0.3573432 0.3963803 0.4764375 0.5779630 :EIG00036: 0.5779630 0.6145900 0.7296284 0.7630358 0.8250404 :EIG00041: 0.8250404 0.8257693 0.9270632 1.0974965 1.1368155 :EIG00046: 1.1368155 1.1624516 1.2066413 1.2195357 1.2195357 :EIG00051: 1.3338719 1.3739491 1.5009788 1.5082269 1.5082269 :EIG00056: 1.6336703 1.6336703 1.6419171 1.7082869 1.7082869 :EIG00061: 1.7564228 1.7744455 1.8146149 1.9697930 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125059 0.178383 2.00000000 :BAN00025: 25 0.140715 0.207417 2.00000000 :BAN00026: 26 0.181987 0.245651 2.00000000 :BAN00027: 27 0.209225 0.251946 2.00000000 :BAN00028: 28 0.217472 0.298432 2.00000000 :BAN00029: 29 0.223644 0.316602 2.00000000 :BAN00030: 30 0.231988 0.349419 1.95513435 :BAN00031: 31 0.288322 0.367002 1.88922085 :BAN00032: 32 0.288407 0.371032 1.86206499 :BAN00033: 33 0.323846 0.460572 0.18051796 :BAN00034: 34 0.324597 0.484706 0.11306186 :BAN00035: 35 0.404289 0.577963 0.00000000 :BAN00036: 36 0.404313 0.578093 0.00000000 :BAN00037: 37 0.614590 0.792986 0.00000000 :BAN00038: 38 0.626732 0.816504 0.00000000 :BAN00039: 39 0.691314 0.863229 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2276 0.0302 2.1446 4.3349 0.0000 1.3566 1.2651 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1571 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540864 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849322 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6052 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.775955 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131080 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529210076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443801475 Ry :2S 001: 2S -59.370506155 Ry :2PP001: 2P* -51.072476831 Ry :2P 001: 2P -50.155074217 Ry :3S 001: 3S -6.038049007 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.785 0.000 0.000 548.785 :1S 002: 1S -860.283089164 Ry :2S 002: 2S -108.415017357 Ry :2PP002: 2P* -96.771630474 Ry :2P 002: 2P -94.084338112 Ry :3S 002: 3S -13.171725531 Ry :3PP002: 3P* -9.260671850 Ry :3P 002: 3P -8.891615419 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963097 0.000000 14883.131390 14889.094487 :RTO002: 2 39.157206 0.000000 34991.582618 35030.739824 :RTO003: 3 13.991682 0.000000 0.000000 13.991682 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486085 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191105 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553291 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488250 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002780 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000862 :DIS : CHARGE DISTANCE ( 0.0002780 for atom 1 spin 1) 0.0001931 :BIG check (qbig,qrms,qtot) 0.927D-04 0.148D-03 0.193D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88559 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.529D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.208D+01 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9299 Expected 0.1243 Next 0.0491 All 0.9329 :INFO : Bounds 0.633D-01 0.200D+00 0.204D+01 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 4.155 RED 0.930 PRED 0.124 NEXT 0.049 :INFO : DMIXM and Projections 0.633D-01 0.491D-01 :DIRP : |BROYD|= 0.769D-03 |PRATT|= 0.104D-03 ANGLE= 17.3 DEGREES :DIRB : |BROYD|= 0.364D-02 |PRATT|= 0.518D-03 ANGLE= 13.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487752 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277130 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.018 0.000 0.000 -146.018 partial forces :FOR003: 3.ATOM 16.265 0.000 0.000 -16.265 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.018 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.265 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.018000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.265000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE226:226. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.51004 *10**21 V / m**2 V20 TOT/SRF= 0.44171 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25502 0.00000 0.00000 -0.25502 0.00000 0.00000 0.00000 -0.25502 0.00000 0.00000 -0.25502 0.00000 0.00000 0.00000 0.51004 0.00000 0.00000 0.51004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74880 *10**21 V / m**2 V20 TOT/SRF= -4.11258 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37440 0.00000 0.00000 2.37440 0.00000 0.00000 0.00000 2.37440 0.00000 0.00000 2.37440 0.00000 0.00000 0.00000 -4.74880 0.00000 0.00000 -4.74880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.499 0.000 0.000 -694.499 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.323 0.000 0.000 -16.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545430E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545430E-02 :DEN : DENSITY INTEGRALS = -5974.756939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36825 -0.60058 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504505 -3.5504505 -3.5424727 -3.5424727 -3.5409682 :EIG00006: -3.5391586 -2.9737004 -2.9733328 -2.1787460 -2.1786936 :EIG00011: -2.1781588 -2.1780042 -2.1772236 -2.1772236 -2.1770914 :EIG00016: -2.1770914 -2.1761027 -2.1760653 -0.4963203 -0.3971104 :EIG00021: -0.0042668 0.0928504 0.1389248 0.1389248 0.1748060 :EIG00026: 0.2345709 0.2345709 0.2747403 0.2942360 0.3494484 :EIG00031: 0.3573576 0.3573576 0.3964009 0.4764380 0.5779640 :EIG00036: 0.5779640 0.6145975 0.7296505 0.7630417 0.8250452 :EIG00041: 0.8250452 0.8257763 0.9270666 1.0974858 1.1368220 :EIG00046: 1.1368220 1.1624480 1.2066386 1.2195370 1.2195370 :EIG00051: 1.3338694 1.3739562 1.5009940 1.5082269 1.5082269 :EIG00056: 1.6336719 1.6336719 1.6419487 1.7082990 1.7082990 :EIG00061: 1.7564235 1.7744600 1.8146167 1.9697861 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125083 0.178392 2.00000000 :BAN00025: 25 0.140725 0.207426 2.00000000 :BAN00026: 26 0.182002 0.245666 2.00000000 :BAN00027: 27 0.209252 0.251970 2.00000000 :BAN00028: 28 0.217494 0.298451 2.00000000 :BAN00029: 29 0.223668 0.316615 2.00000000 :BAN00030: 30 0.232009 0.349449 1.95516288 :BAN00031: 31 0.288348 0.367018 1.88912671 :BAN00032: 32 0.288435 0.371049 1.86204301 :BAN00033: 33 0.323864 0.460581 0.18058902 :BAN00034: 34 0.324615 0.484713 0.11307839 :BAN00035: 35 0.404302 0.577964 0.00000000 :BAN00036: 36 0.404326 0.578095 0.00000000 :BAN00037: 37 0.614598 0.792987 0.00000000 :BAN00038: 38 0.626729 0.816518 0.00000000 :BAN00039: 39 0.691315 0.863243 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3566 1.2650 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1570 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.538049 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.775597 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131077 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528501668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443802136 Ry :2S 001: 2S -59.370514302 Ry :2PP001: 2P* -51.072484600 Ry :2P 001: 2P -50.155082002 Ry :3S 001: 3S -6.038034115 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.697 0.000 0.000 548.697 :1S 002: 1S -860.283053115 Ry :2S 002: 2S -108.414987372 Ry :2PP002: 2P* -96.771599051 Ry :2P 002: 2P -94.084306886 Ry :3S 002: 3S -13.171718578 Ry :3PP002: 3P* -9.260665060 Ry :3P 002: 3P -8.891609045 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962818 0.000000 14883.127016 14889.089834 :RTO002: 2 39.157322 0.000000 34991.583614 35030.740936 :RTO003: 3 13.991780 0.000000 0.000000 13.991780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486645 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487752 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001001 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000345 :DIS : CHARGE DISTANCE ( 0.0001254 for atom 1 spin 1) 0.0000867 :BIG check (qbig,qrms,qtot) 0.418D-04 0.670D-04 0.867D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.684D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.273D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.207D+01 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 0.5039 Expected 0.0491 Next 0.0923 All 0.5146 :INFO : Bounds 0.123D+00 0.200D+00 0.108D+01 0.123D+00 :DIRM : MEMORY 8/8 RESCALE 4.282 RED 0.504 PRED 0.049 NEXT 0.092 :INFO : DMIXM and Projections 0.123D+00 0.923D-01 :DIRP : |BROYD|= 0.694D-04 |PRATT|= 0.103D-03 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.349D-03 |PRATT|= 0.519D-03 ANGLE= 15.2 DEGREES MSEC1 MIXING SCHEME WITH 0.123 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533991 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553503 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487705 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.802 0.000 0.000 -145.802 partial forces :FOR003: 3.ATOM 16.323 0.000 0.000 -16.323 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.802 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.323 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.802000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.323000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE227:227. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.50990 *10**21 V / m**2 V20 TOT/SRF= 0.44159 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25495 0.00000 0.00000 -0.25495 0.00000 0.00000 0.00000 -0.25495 0.00000 0.00000 -0.25495 0.00000 0.00000 0.00000 0.50990 0.00000 0.00000 0.50990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74869 *10**21 V / m**2 V20 TOT/SRF= -4.11249 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37434 0.00000 0.00000 2.37434 0.00000 0.00000 0.00000 2.37434 0.00000 0.00000 2.37434 0.00000 0.00000 0.00000 -4.74869 0.00000 0.00000 -4.74869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.547 0.000 0.000 -694.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.329 0.000 0.000 -16.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391022E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391022E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545446E-02 :DEN : DENSITY INTEGRALS = -5974.757006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36825 -0.60057 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504499 -3.5504499 -3.5424721 -3.5424721 -3.5409675 :EIG00006: -3.5391579 -2.9737014 -2.9733337 -2.1787456 -2.1786931 :EIG00011: -2.1781584 -2.1780038 -2.1772232 -2.1772232 -2.1770910 :EIG00016: -2.1770910 -2.1761023 -2.1760649 -0.4963193 -0.3971098 :EIG00021: -0.0042657 0.0928523 0.1389258 0.1389258 0.1748073 :EIG00026: 0.2345719 0.2345719 0.2747412 0.2942373 0.3494498 :EIG00031: 0.3573585 0.3573585 0.3964014 0.4764385 0.5779642 :EIG00036: 0.5779642 0.6145985 0.7296520 0.7630426 0.8250459 :EIG00041: 0.8250459 0.8257774 0.9270673 1.0974859 1.1368230 :EIG00046: 1.1368230 1.1624485 1.2066392 1.2195376 1.2195376 :EIG00051: 1.3338696 1.3739571 1.5009955 1.5082274 1.5082274 :EIG00056: 1.6336726 1.6336726 1.6419510 1.7083002 1.7083002 :EIG00061: 1.7564242 1.7744615 1.8146170 1.9697863 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125084 0.178393 2.00000000 :BAN00025: 25 0.140726 0.207427 2.00000000 :BAN00026: 26 0.182003 0.245667 2.00000000 :BAN00027: 27 0.209253 0.251971 2.00000000 :BAN00028: 28 0.217495 0.298452 2.00000000 :BAN00029: 29 0.223670 0.316616 2.00000000 :BAN00030: 30 0.232011 0.349451 1.95516346 :BAN00031: 31 0.288350 0.367019 1.88912338 :BAN00032: 32 0.288436 0.371050 1.86204276 :BAN00033: 33 0.323864 0.460581 0.18059186 :BAN00034: 34 0.324615 0.484714 0.11307854 :BAN00035: 35 0.404303 0.577964 0.00000000 :BAN00036: 36 0.404327 0.578095 0.00000000 :BAN00037: 37 0.614598 0.792988 0.00000000 :BAN00038: 38 0.626729 0.816520 0.00000000 :BAN00039: 39 0.691316 0.863244 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156301 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3566 1.2650 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1570 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.538010 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849380 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.775555 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131077 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528458995 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443802184 Ry :2S 001: 2S -59.370515490 Ry :2PP001: 2P* -51.072485691 Ry :2P 001: 2P -50.155083101 Ry :3S 001: 3S -6.038033660 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.731 0.000 0.000 548.731 :1S 002: 1S -860.283051354 Ry :2S 002: 2S -108.414985697 Ry :2PP002: 2P* -96.771597328 Ry :2P 002: 2P -94.084305171 Ry :3S 002: 3S -13.171718135 Ry :3PP002: 3P* -9.260664627 Ry :3P 002: 3P -8.891608636 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962800 0.000000 14883.126442 14889.089242 :RTO002: 2 39.157336 0.000000 34991.583567 35030.740903 :RTO003: 3 13.991785 0.000000 0.000000 13.991785 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502848 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486670 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191468 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533991 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553503 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487705 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001176 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000314 :DIS : CHARGE DISTANCE ( 0.0001176 for atom 1 spin 1) 0.0000805 :BIG check (qbig,qrms,qtot) 0.392D-04 0.624D-04 0.805D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88582 DISTAN 0.628D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.250D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.230D+01 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 0.9161 Expected 0.0923 Next 0.1360 All 0.9146 :INFO : Bounds 0.134D+00 0.200D+00 0.735D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 4.510 RED 0.916 PRED 0.092 NEXT 0.136 :INFO : DMIXM and Projections 0.134D+00 0.136D+00 :DIRP : |BROYD|= 0.797D-03 |PRATT|= 0.109D-03 ANGLE= 19.4 DEGREES :DIRB : |BROYD|= 0.352D-02 |PRATT|= 0.520D-03 ANGLE= 13.1 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534791 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487151 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277103 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.816 0.000 0.000 -145.816 partial forces :FOR003: 3.ATOM 16.329 0.000 0.000 -16.329 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.816 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.329 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.816000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.329000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE228:228. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51063 *10**21 V / m**2 V20 TOT/SRF= 0.44222 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25532 0.00000 0.00000 -0.25532 0.00000 0.00000 0.00000 -0.25532 0.00000 0.00000 -0.25532 0.00000 0.00000 0.00000 0.51063 0.00000 0.00000 0.51063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74364 *10**21 V / m**2 V20 TOT/SRF= -4.10811 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37182 0.00000 0.00000 2.37182 0.00000 0.00000 0.00000 2.37182 0.00000 0.00000 2.37182 0.00000 0.00000 0.00000 -4.74364 0.00000 0.00000 -4.74364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.689 0.000 0.000 -694.689 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.375 0.000 0.000 -16.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060308E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060308E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545253E-02 :DEN : DENSITY INTEGRALS = -5974.756478 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46611 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67545 v5,v5c,v5x 0.00276 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504306 -3.5504306 -3.5424529 -3.5424529 -3.5409546 :EIG00006: -3.5391450 -2.9737103 -2.9733426 -2.1787650 -2.1787126 :EIG00011: -2.1781779 -2.1780233 -2.1772433 -2.1772433 -2.1771111 :EIG00016: -2.1771111 -2.1761225 -2.1760851 -0.4963146 -0.3971117 :EIG00021: -0.0042593 0.0928766 0.1389389 0.1389389 0.1748310 :EIG00026: 0.2345797 0.2345797 0.2747521 0.2942539 0.3494772 :EIG00031: 0.3573709 0.3573709 0.3964199 0.4764372 0.5779631 :EIG00036: 0.5779631 0.6146018 0.7296692 0.7630475 0.8250495 :EIG00041: 0.8250495 0.8257815 0.9270694 1.0974797 1.1368282 :EIG00046: 1.1368282 1.1624471 1.2066358 1.2195369 1.2195369 :EIG00051: 1.3338659 1.3739591 1.5010067 1.5082256 1.5082256 :EIG00056: 1.6336742 1.6336742 1.6419747 1.7083106 1.7083106 :EIG00061: 1.7564254 1.7744721 1.8146184 1.9697820 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125102 0.178397 2.00000000 :BAN00025: 25 0.140732 0.207434 2.00000000 :BAN00026: 26 0.182013 0.245677 2.00000000 :BAN00027: 27 0.209276 0.251992 2.00000000 :BAN00028: 28 0.217513 0.298470 2.00000000 :BAN00029: 29 0.223691 0.316628 2.00000000 :BAN00030: 30 0.232026 0.349478 1.95519120 :BAN00031: 31 0.288373 0.367031 1.88903458 :BAN00032: 32 0.288461 0.371063 1.86202516 :BAN00033: 33 0.323881 0.460588 0.18065319 :BAN00034: 34 0.324632 0.484718 0.11309587 :BAN00035: 35 0.404315 0.577963 0.00000000 :BAN00036: 36 0.404339 0.578094 0.00000000 :BAN00037: 37 0.614602 0.792989 0.00000000 :BAN00038: 38 0.626726 0.816530 0.00000000 :BAN00039: 39 0.691318 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1446 4.3349 0.0000 1.3566 1.2649 1.2157 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1569 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.535628 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.775204 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619172 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528339960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5522544391 = 26.1665467754 sum_i Sigma_oo(i)*n(i)/2= 81.8243923364 *n/2= 81.8805375153 :EORB -0.636245932726 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443794072 Ry :2S 001: 2S -59.370515348 Ry :2PP001: 2P* -51.072484970 Ry :2P 001: 2P -50.155082417 Ry :3S 001: 3S -6.038017867 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.877 0.000 0.000 548.877 :1S 002: 1S -860.283072510 Ry :2S 002: 2S -108.415004986 Ry :2PP002: 2P* -96.771616715 Ry :2P 002: 2P -94.084324550 Ry :3S 002: 3S -13.171738769 Ry :3PP002: 3P* -9.260685203 Ry :3P 002: 3P -8.891629210 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962567 0.000000 14883.122822 14889.085389 :RTO002: 2 39.157695 0.000000 34991.585214 35030.742909 :RTO003: 3 13.991827 0.000000 0.000000 13.991827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503640 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191719 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487151 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000272 for atom 2 spin 1) 0.0000190 :BIG check (qbig,qrms,qtot) 0.906D-05 0.157D-04 0.190D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.191D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.256D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 0.2274 Expected 0.1360 Next 0.8885 All 0.1161 :INFO : Bounds 0.269D+00 0.200D+00 0.113D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 4.101 RED 0.227 PRED 0.136 NEXT 0.888 :INFO : DMIXM and Projections 0.113D+00 0.888D+00 :DIRP : |BROYD|= 0.804D-04 |PRATT|= 0.252D-04 ANGLE= 21.7 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.503D-04 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534830 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487198 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191689 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.812 0.000 0.000 -145.812 partial forces :FOR003: 3.ATOM 16.375 0.000 0.000 -16.375 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 -145.812 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.375 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 -145.812000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.375000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE229:229. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51069 *10**21 V / m**2 V20 TOT/SRF= 0.44227 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25535 0.00000 0.00000 -0.25535 0.00000 0.00000 0.00000 -0.25535 0.00000 0.00000 -0.25535 0.00000 0.00000 0.00000 0.51069 0.00000 0.00000 0.51069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74504 *10**21 V / m**2 V20 TOT/SRF= -4.10932 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37252 0.00000 0.00000 2.37252 0.00000 0.00000 0.00000 2.37252 0.00000 0.00000 2.37252 0.00000 0.00000 0.00000 -4.74504 0.00000 0.00000 -4.74504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.741 0.000 0.000 -694.741 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.378 0.000 0.000 -16.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390516E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390516E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060150E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060150E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545409E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545409E-02 :DEN : DENSITY INTEGRALS = -5974.756688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504310 -3.5504310 -3.5424533 -3.5424533 -3.5409555 :EIG00006: -3.5391459 -2.9737105 -2.9733428 -2.1787610 -2.1787086 :EIG00011: -2.1781738 -2.1780192 -2.1772391 -2.1772391 -2.1771069 :EIG00016: -2.1771069 -2.1761182 -2.1760808 -0.4963130 -0.3971097 :EIG00021: -0.0042583 0.0928768 0.1389391 0.1389391 0.1748306 :EIG00026: 0.2345805 0.2345805 0.2747521 0.2942535 0.3494769 :EIG00031: 0.3573709 0.3573709 0.3964195 0.4764388 0.5779642 :EIG00036: 0.5779642 0.6146033 0.7296697 0.7630483 0.8250503 :EIG00041: 0.8250503 0.8257825 0.9270704 1.0974806 1.1368290 :EIG00046: 1.1368290 1.1624487 1.2066378 1.2195383 1.2195383 :EIG00051: 1.3338670 1.3739603 1.5010074 1.5082268 1.5082268 :EIG00056: 1.6336750 1.6336750 1.6419750 1.7083112 1.7083112 :EIG00061: 1.7564263 1.7744728 1.8146191 1.9697830 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125103 0.178398 2.00000000 :BAN00025: 25 0.140733 0.207435 2.00000000 :BAN00026: 26 0.182014 0.245678 2.00000000 :BAN00027: 27 0.209276 0.251991 2.00000000 :BAN00028: 28 0.217513 0.298469 2.00000000 :BAN00029: 29 0.223691 0.316628 2.00000000 :BAN00030: 30 0.232027 0.349478 1.95518986 :BAN00031: 31 0.288373 0.367032 1.88903688 :BAN00032: 32 0.288460 0.371063 1.86202679 :BAN00033: 33 0.323880 0.460589 0.18065202 :BAN00034: 34 0.324631 0.484719 0.11309446 :BAN00035: 35 0.404315 0.577964 0.00000000 :BAN00036: 36 0.404339 0.578095 0.00000000 :BAN00037: 37 0.614603 0.792990 0.00000000 :BAN00038: 38 0.626727 0.816531 0.00000000 :BAN00039: 39 0.691318 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156687 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507532 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849213 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766038 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619106 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528355014 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443795017 Ry :2S 001: 2S -59.370516158 Ry :2PP001: 2P* -51.072485792 Ry :2P 001: 2P -50.155083240 Ry :3S 001: 3S -6.038018445 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.907 0.000 0.000 548.907 :1S 002: 1S -860.283069361 Ry :2S 002: 2S -108.415001258 Ry :2PP002: 2P* -96.771613098 Ry :2P 002: 2P -94.084320918 Ry :3S 002: 3S -13.171734533 Ry :3PP002: 3P* -9.260680984 Ry :3P 002: 3P -8.891624994 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962335 0.000000 14883.122714 14889.085049 :RTO002: 2 39.156783 0.000000 34991.584490 35030.741274 :RTO003: 3 13.991798 0.000000 0.000000 13.991798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499302 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558789 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484999 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191058 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534830 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487198 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191689 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003935 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002006 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000641 :DIS : CHARGE DISTANCE ( 0.0003935 for atom 1 spin 1) 0.0002194 :BIG check (qbig,qrms,qtot) 0.131D-03 0.182D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.632D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.587D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.218D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 9.7815 Expected 0.8885 Next 0.0579 All 11.7158 :INFO : Bounds 0.563D-01 0.200D+00 0.173D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 9.782 PRED 0.888 NEXT 0.058 :INFO : DMIXM and Projections 0.563D-01 0.579D-01 :DIRP : |BROYD|= 0.305D-04 |PRATT|= 0.421D-04 ANGLE= 48.1 DEGREES :DIRB : |BROYD|= 0.177D-03 |PRATT|= 0.296D-03 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553725 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191704 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.834 0.000 0.000 -145.834 partial forces :FOR003: 3.ATOM 16.378 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.834 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.378000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE230:230. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51044 *10**21 V / m**2 V20 TOT/SRF= 0.44205 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25522 0.00000 0.00000 -0.25522 0.00000 0.00000 0.00000 -0.25522 0.00000 0.00000 -0.25522 0.00000 0.00000 0.00000 0.51044 0.00000 0.00000 0.51044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74493 *10**21 V / m**2 V20 TOT/SRF= -4.10923 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37247 0.00000 0.00000 2.37247 0.00000 0.00000 0.00000 2.37247 0.00000 0.00000 2.37247 0.00000 0.00000 0.00000 -4.74493 0.00000 0.00000 -4.74493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.741 0.000 0.000 -694.741 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.379 0.000 0.000 -16.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060173E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060173E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545416E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545416E-02 :DEN : DENSITY INTEGRALS = -5974.756734 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504277 -3.5504277 -3.5424500 -3.5424500 -3.5409512 :EIG00006: -3.5391416 -2.9737108 -2.9733431 -2.1787633 -2.1787109 :EIG00011: -2.1781762 -2.1780216 -2.1772415 -2.1772415 -2.1771093 :EIG00016: -2.1771093 -2.1761206 -2.1760832 -0.4963136 -0.3971104 :EIG00021: -0.0042585 0.0928777 0.1389409 0.1389409 0.1748328 :EIG00026: 0.2345813 0.2345813 0.2747543 0.2942563 0.3494795 :EIG00031: 0.3573730 0.3573730 0.3964224 0.4764385 0.5779651 :EIG00036: 0.5779651 0.6146028 0.7296704 0.7630488 0.8250501 :EIG00041: 0.8250501 0.8257825 0.9270703 1.0974801 1.1368288 :EIG00046: 1.1368288 1.1624487 1.2066372 1.2195380 1.2195380 :EIG00051: 1.3338670 1.3739600 1.5010070 1.5082264 1.5082264 :EIG00056: 1.6336748 1.6336748 1.6419752 1.7083117 1.7083117 :EIG00061: 1.7564263 1.7744729 1.8146196 1.9697825 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125103 0.178398 2.00000000 :BAN00025: 25 0.140734 0.207436 2.00000000 :BAN00026: 26 0.182015 0.245679 2.00000000 :BAN00027: 27 0.209278 0.251994 2.00000000 :BAN00028: 28 0.217515 0.298472 2.00000000 :BAN00029: 29 0.223693 0.316630 2.00000000 :BAN00030: 30 0.232027 0.349480 1.95519189 :BAN00031: 31 0.288375 0.367034 1.88903382 :BAN00032: 32 0.288463 0.371065 1.86202453 :BAN00033: 33 0.323884 0.460590 0.18065248 :BAN00034: 34 0.324634 0.484719 0.11309728 :BAN00035: 35 0.404318 0.577965 0.00000000 :BAN00036: 36 0.404341 0.578096 0.00000000 :BAN00037: 37 0.614603 0.792990 0.00000000 :BAN00038: 38 0.626727 0.816531 0.00000000 :BAN00039: 39 0.691319 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156664 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507910 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766094 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528326456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443788755 Ry :2S 001: 2S -59.370510204 Ry :2PP001: 2P* -51.072479765 Ry :2P 001: 2P -50.155077220 Ry :3S 001: 3S -6.038014634 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.904 0.000 0.000 548.904 :1S 002: 1S -860.283073415 Ry :2S 002: 2S -108.415004873 Ry :2PP002: 2P* -96.771616793 Ry :2P 002: 2P -94.084324602 Ry :3S 002: 3S -13.171736993 Ry :3PP002: 3P* -9.260683429 Ry :3P 002: 3P -8.891627416 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962331 0.000000 14883.122789 14889.085120 :RTO002: 2 39.156814 0.000000 34991.584639 35030.741453 :RTO003: 3 13.991801 0.000000 0.000000 13.991801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499514 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553725 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191704 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001916 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000624 :DIS : CHARGE DISTANCE ( 0.0003706 for atom 1 spin 1) 0.0002082 :BIG check (qbig,qrms,qtot) 0.124D-03 0.172D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.601D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.322D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.588D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.216D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.9450 Expected 0.0579 Next 0.0619 All 0.9394 :INFO : Bounds 0.599D-01 0.200D+00 0.162D+01 0.599D-01 :DIRM : MEMORY 8/8 RESCALE 4.207 RED 0.945 PRED 0.058 NEXT 0.062 :INFO : DMIXM and Projections 0.599D-01 0.619D-01 :DIRP : |BROYD|= 0.183D-04 |PRATT|= 0.432D-04 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.334D-04 |PRATT|= 0.296D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553714 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.837 0.000 0.000 -145.837 partial forces :FOR003: 3.ATOM 16.379 0.000 0.000 -16.379 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 -145.837 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.379 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 -145.837000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.379000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE231:231. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51061 *10**21 V / m**2 V20 TOT/SRF= 0.44221 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25531 0.00000 0.00000 -0.25531 0.00000 0.00000 0.00000 -0.25531 0.00000 0.00000 -0.25531 0.00000 0.00000 0.00000 0.51061 0.00000 0.00000 0.51061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74517 *10**21 V / m**2 V20 TOT/SRF= -4.10944 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37259 0.00000 0.00000 2.37259 0.00000 0.00000 0.00000 2.37259 0.00000 0.00000 2.37259 0.00000 0.00000 0.00000 -4.74517 0.00000 0.00000 -4.74517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.747 0.000 0.000 -694.747 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.381 0.000 0.000 -16.381 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390501E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390501E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060141E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060141E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545423E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545423E-02 :DEN : DENSITY INTEGRALS = -5974.756741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504269 -3.5504269 -3.5424492 -3.5424492 -3.5409511 :EIG00006: -3.5391415 -2.9737102 -2.9733425 -2.1787639 -2.1787115 :EIG00011: -2.1781768 -2.1780222 -2.1772420 -2.1772420 -2.1771099 :EIG00016: -2.1771099 -2.1761211 -2.1760838 -0.4963133 -0.3971102 :EIG00021: -0.0042580 0.0928785 0.1389413 0.1389413 0.1748337 :EIG00026: 0.2345817 0.2345817 0.2747546 0.2942566 0.3494804 :EIG00031: 0.3573735 0.3573735 0.3964233 0.4764388 0.5779653 :EIG00036: 0.5779653 0.6146033 0.7296710 0.7630491 0.8250506 :EIG00041: 0.8250506 0.8257828 0.9270707 1.0974806 1.1368293 :EIG00046: 1.1368293 1.1624492 1.2066376 1.2195384 1.2195384 :EIG00051: 1.3338673 1.3739604 1.5010074 1.5082268 1.5082268 :EIG00056: 1.6336753 1.6336753 1.6419758 1.7083122 1.7083122 :EIG00061: 1.7564267 1.7744734 1.8146201 1.9697829 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125104 0.178399 2.00000000 :BAN00025: 25 0.140734 0.207436 2.00000000 :BAN00026: 26 0.182015 0.245680 2.00000000 :BAN00027: 27 0.209279 0.251995 2.00000000 :BAN00028: 28 0.217516 0.298472 2.00000000 :BAN00029: 29 0.223693 0.316630 2.00000000 :BAN00030: 30 0.232028 0.349481 1.95519270 :BAN00031: 31 0.288376 0.367034 1.88903153 :BAN00032: 32 0.288464 0.371065 1.86202399 :BAN00033: 33 0.323884 0.460590 0.18065417 :BAN00034: 34 0.324635 0.484720 0.11309762 :BAN00035: 35 0.404318 0.577965 0.00000000 :BAN00036: 36 0.404342 0.578096 0.00000000 :BAN00037: 37 0.614603 0.792990 0.00000000 :BAN00038: 38 0.626728 0.816532 0.00000000 :BAN00039: 39 0.691320 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507699 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766085 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528315364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443787124 Ry :2S 001: 2S -59.370509245 Ry :2PP001: 2P* -51.072478724 Ry :2P 001: 2P -50.155076187 Ry :3S 001: 3S -6.038014075 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.909 0.000 0.000 548.909 :1S 002: 1S -860.283074568 Ry :2S 002: 2S -108.415005803 Ry :2PP002: 2P* -96.771617759 Ry :2P 002: 2P -94.084325564 Ry :3S 002: 3S -13.171737607 Ry :3PP002: 3P* -9.260684037 Ry :3P 002: 3P -8.891628018 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962328 0.000000 14883.122526 14889.084854 :RTO002: 2 39.156827 0.000000 34991.584510 35030.741337 :RTO003: 3 13.991798 0.000000 0.000000 13.991798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499517 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553714 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003703 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001887 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000615 :DIS : CHARGE DISTANCE ( 0.0003703 for atom 1 spin 1) 0.0002068 :BIG check (qbig,qrms,qtot) 0.123D-03 0.172D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.603D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.322D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.590D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.212D+01 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 1.0016 Expected 0.0619 Next 0.0629 All 0.9992 :INFO : Bounds 0.600D-01 0.200D+00 0.159D+01 0.600D-01 :DIRM : MEMORY 8/8 RESCALE 4.279 RED 1.002 PRED 0.062 NEXT 0.063 :INFO : DMIXM and Projections 0.600D-01 0.629D-01 :DIRP : |BROYD|= 0.133D-04 |PRATT|= 0.441D-04 ANGLE= 66.7 DEGREES :DIRB : |BROYD|= 0.176D-04 |PRATT|= 0.296D-03 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534813 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553723 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487171 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.838 0.000 0.000 -145.838 partial forces :FOR003: 3.ATOM 16.381 0.000 0.000 -16.381 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.838 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.381 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.381000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE232:232. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51056 *10**21 V / m**2 V20 TOT/SRF= 0.44216 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25528 0.00000 0.00000 -0.25528 0.00000 0.00000 0.00000 -0.25528 0.00000 0.00000 -0.25528 0.00000 0.00000 0.00000 0.51056 0.00000 0.00000 0.51056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74498 *10**21 V / m**2 V20 TOT/SRF= -4.10927 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37249 0.00000 0.00000 2.37249 0.00000 0.00000 0.00000 2.37249 0.00000 0.00000 2.37249 0.00000 0.00000 0.00000 -4.74498 0.00000 0.00000 -4.74498 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.738 0.000 0.000 -694.738 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.380 0.000 0.000 -16.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060161E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060161E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545408E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545408E-02 :DEN : DENSITY INTEGRALS = -5974.756709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504272 -3.5504272 -3.5424494 -3.5424494 -3.5409512 :EIG00006: -3.5391415 -2.9737103 -2.9733427 -2.1787641 -2.1787117 :EIG00011: -2.1781770 -2.1780224 -2.1772423 -2.1772423 -2.1771101 :EIG00016: -2.1771101 -2.1761214 -2.1760840 -0.4963136 -0.3971105 :EIG00021: -0.0042583 0.0928781 0.1389411 0.1389411 0.1748334 :EIG00026: 0.2345814 0.2345814 0.2747544 0.2942565 0.3494801 :EIG00031: 0.3573732 0.3573732 0.3964230 0.4764385 0.5779651 :EIG00036: 0.5779651 0.6146029 0.7296707 0.7630489 0.8250503 :EIG00041: 0.8250503 0.8257825 0.9270704 1.0974803 1.1368290 :EIG00046: 1.1368290 1.1624488 1.2066373 1.2195381 1.2195381 :EIG00051: 1.3338671 1.3739601 1.5010072 1.5082265 1.5082265 :EIG00056: 1.6336750 1.6336750 1.6419755 1.7083119 1.7083119 :EIG00061: 1.7564265 1.7744731 1.8146198 1.9697826 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125104 0.178398 2.00000000 :BAN00025: 25 0.140734 0.207436 2.00000000 :BAN00026: 26 0.182015 0.245679 2.00000000 :BAN00027: 27 0.209278 0.251994 2.00000000 :BAN00028: 28 0.217516 0.298472 2.00000000 :BAN00029: 29 0.223693 0.316630 2.00000000 :BAN00030: 30 0.232027 0.349481 1.95519258 :BAN00031: 31 0.288376 0.367034 1.88903200 :BAN00032: 32 0.288463 0.371065 1.86202403 :BAN00033: 33 0.323884 0.460590 0.18065376 :BAN00034: 34 0.324635 0.484720 0.11309763 :BAN00035: 35 0.404318 0.577965 0.00000000 :BAN00036: 36 0.404342 0.578096 0.00000000 :BAN00037: 37 0.614603 0.792990 0.00000000 :BAN00038: 38 0.626727 0.816531 0.00000000 :BAN00039: 39 0.691319 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507770 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766089 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528329922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443787799 Ry :2S 001: 2S -59.370509595 Ry :2PP001: 2P* -51.072479114 Ry :2P 001: 2P -50.155076572 Ry :3S 001: 3S -6.038014261 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.903 0.000 0.000 548.903 :1S 002: 1S -860.283074683 Ry :2S 002: 2S -108.415006006 Ry :2PP002: 2P* -96.771617948 Ry :2P 002: 2P -94.084325755 Ry :3S 002: 3S -13.171737829 Ry :3PP002: 3P* -9.260684259 Ry :3P 002: 3P -8.891628238 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962328 0.000000 14883.122668 14889.084996 :RTO002: 2 39.156827 0.000000 34991.584616 35030.741443 :RTO003: 3 13.991798 0.000000 0.000000 13.991798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499522 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191088 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534813 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553723 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487171 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000620 :DIS : CHARGE DISTANCE ( 0.0003695 for atom 1 spin 1) 0.0002069 :BIG check (qbig,qrms,qtot) 0.123D-03 0.171D-03 0.207D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.599D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.321D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.253D+01 :INFO : Block 2 0.593D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.209D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.9952 Expected 0.0629 Next 0.0598 All 0.9979 :INFO : Bounds 0.601D-01 0.200D+00 0.167D+01 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 4.357 RED 0.995 PRED 0.063 NEXT 0.060 :INFO : DMIXM and Projections 0.601D-01 0.598D-01 :DIRP : |BROYD|= 0.713D-04 |PRATT|= 0.447D-04 ANGLE= 117.1 DEGREES :DIRB : |BROYD|= 0.113D-03 |PRATT|= 0.296D-03 ANGLE= 111.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553677 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274500 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.835 0.000 0.000 -145.835 partial forces :FOR003: 3.ATOM 16.380 0.000 0.000 -16.380 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.835 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.380 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.835000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.380000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE233:233. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51045 *10**21 V / m**2 V20 TOT/SRF= 0.44206 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25523 0.00000 0.00000 -0.25523 0.00000 0.00000 0.00000 -0.25523 0.00000 0.00000 -0.25523 0.00000 0.00000 0.00000 0.51045 0.00000 0.00000 0.51045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74612 *10**21 V / m**2 V20 TOT/SRF= -4.11026 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37306 0.00000 0.00000 2.37306 0.00000 0.00000 0.00000 2.37306 0.00000 0.00000 2.37306 0.00000 0.00000 0.00000 -4.74612 0.00000 0.00000 -4.74612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.817 0.000 0.000 -694.817 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.383 0.000 0.000 -16.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390466E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390466E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060062E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060062E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545524E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545524E-02 :DEN : DENSITY INTEGRALS = -5974.756911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504271 -3.5504271 -3.5424494 -3.5424494 -3.5409510 :EIG00006: -3.5391413 -2.9737102 -2.9733425 -2.1787615 -2.1787090 :EIG00011: -2.1781743 -2.1780197 -2.1772395 -2.1772395 -2.1771073 :EIG00016: -2.1771073 -2.1761185 -2.1760811 -0.4963122 -0.3971089 :EIG00021: -0.0042571 0.0928787 0.1389417 0.1389417 0.1748334 :EIG00026: 0.2345824 0.2345824 0.2747551 0.2942569 0.3494802 :EIG00031: 0.3573738 0.3573738 0.3964230 0.4764401 0.5779663 :EIG00036: 0.5779663 0.6146045 0.7296715 0.7630501 0.8250514 :EIG00041: 0.8250514 0.8257839 0.9270717 1.0974818 1.1368302 :EIG00046: 1.1368302 1.1624505 1.2066393 1.2195396 1.2195396 :EIG00051: 1.3338684 1.3739614 1.5010082 1.5082278 1.5082278 :EIG00056: 1.6336762 1.6336762 1.6419763 1.7083130 1.7083130 :EIG00061: 1.7564279 1.7744743 1.8146209 1.9697841 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178400 2.00000000 :BAN00025: 25 0.140735 0.207437 2.00000000 :BAN00026: 26 0.182016 0.245680 2.00000000 :BAN00027: 27 0.209279 0.251994 2.00000000 :BAN00028: 28 0.217516 0.298473 2.00000000 :BAN00029: 29 0.223694 0.316631 2.00000000 :BAN00030: 30 0.232028 0.349481 1.95519119 :BAN00031: 31 0.288376 0.367034 1.88903480 :BAN00032: 32 0.288464 0.371066 1.86202548 :BAN00033: 33 0.323884 0.460591 0.18065204 :BAN00034: 34 0.324635 0.484721 0.11309649 :BAN00035: 35 0.404318 0.577966 0.00000000 :BAN00036: 36 0.404342 0.578097 0.00000000 :BAN00037: 37 0.614604 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816533 0.00000000 :BAN00039: 39 0.691320 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507776 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766061 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619108 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528250267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443786120 Ry :2S 001: 2S -59.370508864 Ry :2PP001: 2P* -51.072478261 Ry :2P 001: 2P -50.155075733 Ry :3S 001: 3S -6.038014146 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.950 0.000 0.000 548.950 :1S 002: 1S -860.283072232 Ry :2S 002: 2S -108.415003154 Ry :2PP002: 2P* -96.771615161 Ry :2P 002: 2P -94.084322959 Ry :3S 002: 3S -13.171734987 Ry :3PP002: 3P* -9.260681429 Ry :3P 002: 3P -8.891625417 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962334 0.000000 14883.122139 14889.084473 :RTO002: 2 39.156800 0.000000 34991.584043 35030.740843 :RTO003: 3 13.991798 0.000000 0.000000 13.991798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558626 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485063 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553677 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003772 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001932 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000605 :DIS : CHARGE DISTANCE ( 0.0003772 for atom 1 spin 1) 0.0002103 :BIG check (qbig,qrms,qtot) 0.126D-03 0.175D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.636D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.328D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.209D+01 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 1.0413 Expected 0.0598 Next 0.0601 All 1.0210 :INFO : Bounds 0.588D-01 0.200D+00 0.166D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 4.420 RED 1.041 PRED 0.060 NEXT 0.060 :INFO : DMIXM and Projections 0.588D-01 0.601D-01 :DIRP : |BROYD|= 0.717D-05 |PRATT|= 0.472D-04 ANGLE= 69.2 DEGREES :DIRB : |BROYD|= 0.179D-04 |PRATT|= 0.296D-03 ANGLE= 99.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534928 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553680 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.867 0.000 0.000 -145.867 partial forces :FOR003: 3.ATOM 16.383 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.867 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.867000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.383000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE234:234. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51039 *10**21 V / m**2 V20 TOT/SRF= 0.44201 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25520 0.00000 0.00000 -0.25520 0.00000 0.00000 0.00000 -0.25520 0.00000 0.00000 -0.25520 0.00000 0.00000 0.00000 0.51039 0.00000 0.00000 0.51039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74606 *10**21 V / m**2 V20 TOT/SRF= -4.11020 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37303 0.00000 0.00000 2.37303 0.00000 0.00000 0.00000 2.37303 0.00000 0.00000 2.37303 0.00000 0.00000 0.00000 -4.74606 0.00000 0.00000 -4.74606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.813 0.000 0.000 -694.813 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.382 0.000 0.000 -16.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545514E-02 :DEN : DENSITY INTEGRALS = -5974.756883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504274 -3.5504274 -3.5424496 -3.5424496 -3.5409510 :EIG00006: -3.5391414 -2.9737101 -2.9733425 -2.1787617 -2.1787093 :EIG00011: -2.1781745 -2.1780199 -2.1772397 -2.1772397 -2.1771075 :EIG00016: -2.1771075 -2.1761187 -2.1760814 -0.4963125 -0.3971091 :EIG00021: -0.0042572 0.0928784 0.1389415 0.1389415 0.1748330 :EIG00026: 0.2345821 0.2345821 0.2747550 0.2942568 0.3494799 :EIG00031: 0.3573736 0.3573736 0.3964227 0.4764400 0.5779662 :EIG00036: 0.5779662 0.6146042 0.7296712 0.7630500 0.8250513 :EIG00041: 0.8250513 0.8257838 0.9270716 1.0974818 1.1368300 :EIG00046: 1.1368300 1.1624504 1.2066392 1.2195395 1.2195395 :EIG00051: 1.3338683 1.3739611 1.5010080 1.5082277 1.5082277 :EIG00056: 1.6336761 1.6336761 1.6419759 1.7083127 1.7083127 :EIG00061: 1.7564278 1.7744741 1.8146207 1.9697840 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125104 0.178400 2.00000000 :BAN00025: 25 0.140735 0.207437 2.00000000 :BAN00026: 26 0.182016 0.245680 2.00000000 :BAN00027: 27 0.209278 0.251994 2.00000000 :BAN00028: 28 0.217516 0.298472 2.00000000 :BAN00029: 29 0.223693 0.316631 2.00000000 :BAN00030: 30 0.232028 0.349481 1.95519093 :BAN00031: 31 0.288376 0.367034 1.88903559 :BAN00032: 32 0.288463 0.371065 1.86202573 :BAN00033: 33 0.323884 0.460591 0.18065136 :BAN00034: 34 0.324635 0.484721 0.11309638 :BAN00035: 35 0.404318 0.577966 0.00000000 :BAN00036: 36 0.404342 0.578097 0.00000000 :BAN00037: 37 0.614604 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816532 0.00000000 :BAN00039: 39 0.691320 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507844 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849219 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766062 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528263575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443786545 Ry :2S 001: 2S -59.370509015 Ry :2PP001: 2P* -51.072478443 Ry :2P 001: 2P -50.155075912 Ry :3S 001: 3S -6.038014321 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.947 0.000 0.000 548.947 :1S 002: 1S -860.283072512 Ry :2S 002: 2S -108.415003484 Ry :2PP002: 2P* -96.771615487 Ry :2P 002: 2P -94.084323285 Ry :3S 002: 3S -13.171735225 Ry :3PP002: 3P* -9.260681665 Ry :3P 002: 3P -8.891625651 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962336 0.000000 14883.122195 14889.084531 :RTO002: 2 39.156802 0.000000 34991.584092 35030.740894 :RTO003: 3 13.991798 0.000000 0.000000 13.991798 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499458 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558632 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485061 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191075 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534928 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553680 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003770 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001937 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0003770 for atom 1 spin 1) 0.0002106 :BIG check (qbig,qrms,qtot) 0.126D-03 0.175D-03 0.211D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.635D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.328D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.261D+01 :INFO : Block 2 0.597D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.209D+01 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 0.9992 Expected 0.0601 Next 0.0568 All 1.0004 :INFO : Bounds 0.588D-01 0.200D+00 0.176D+01 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 4.483 RED 0.999 PRED 0.060 NEXT 0.057 :INFO : DMIXM and Projections 0.588D-01 0.568D-01 :DIRP : |BROYD|= 0.254D-04 |PRATT|= 0.477D-04 ANGLE= 91.3 DEGREES :DIRB : |BROYD|= 0.989D-04 |PRATT|= 0.296D-03 ANGLE= 69.8 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534989 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.866 0.000 0.000 -145.866 partial forces :FOR003: 3.ATOM 16.382 0.000 0.000 -16.382 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 -145.866 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.382 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 -145.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.382000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE235:235. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.51069 *10**21 V / m**2 V20 TOT/SRF= 0.44227 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25534 0.00000 0.00000 -0.25534 0.00000 0.00000 0.00000 -0.25534 0.00000 0.00000 -0.25534 0.00000 0.00000 0.00000 0.51069 0.00000 0.00000 0.51069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74601 *10**21 V / m**2 V20 TOT/SRF= -4.11016 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37300 0.00000 0.00000 2.37300 0.00000 0.00000 0.00000 2.37300 0.00000 0.00000 2.37300 0.00000 0.00000 0.00000 -4.74601 0.00000 0.00000 -4.74601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.805 0.000 0.000 -694.805 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.387 0.000 0.000 -16.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060123E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060123E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545532E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545532E-02 :DEN : DENSITY INTEGRALS = -5974.757006 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504260 -3.5504260 -3.5424482 -3.5424482 -3.5409506 :EIG00006: -3.5391410 -2.9737106 -2.9733429 -2.1787609 -2.1787085 :EIG00011: -2.1781737 -2.1780191 -2.1772389 -2.1772389 -2.1771068 :EIG00016: -2.1771068 -2.1761180 -2.1760806 -0.4963115 -0.3971085 :EIG00021: -0.0042567 0.0928800 0.1389426 0.1389426 0.1748349 :EIG00026: 0.2345831 0.2345831 0.2747554 0.2942575 0.3494815 :EIG00031: 0.3573746 0.3573746 0.3964243 0.4764403 0.5779666 :EIG00036: 0.5779666 0.6146049 0.7296725 0.7630503 0.8250517 :EIG00041: 0.8250517 0.8257842 0.9270719 1.0974813 1.1368306 :EIG00046: 1.1368306 1.1624505 1.2066392 1.2195399 1.2195399 :EIG00051: 1.3338686 1.3739620 1.5010087 1.5082279 1.5082279 :EIG00056: 1.6336764 1.6336764 1.6419776 1.7083137 1.7083137 :EIG00061: 1.7564278 1.7744750 1.8146213 1.9697837 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125106 0.178400 2.00000000 :BAN00025: 25 0.140736 0.207438 2.00000000 :BAN00026: 26 0.182017 0.245681 2.00000000 :BAN00027: 27 0.209280 0.251996 2.00000000 :BAN00028: 28 0.217517 0.298473 2.00000000 :BAN00029: 29 0.223695 0.316631 2.00000000 :BAN00030: 30 0.232029 0.349482 1.95519255 :BAN00031: 31 0.288377 0.367035 1.88903109 :BAN00032: 32 0.288465 0.371066 1.86202397 :BAN00033: 33 0.323885 0.460592 0.18065507 :BAN00034: 34 0.324636 0.484721 0.11309731 :BAN00035: 35 0.404319 0.577967 0.00000000 :BAN00036: 36 0.404343 0.578097 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816533 0.00000000 :BAN00039: 39 0.691321 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156665 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507553 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849222 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766072 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528208328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443784720 Ry :2S 001: 2S -59.370508318 Ry :2PP001: 2P* -51.072477623 Ry :2P 001: 2P -50.155075103 Ry :3S 001: 3S -6.038013355 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.947 0.000 0.000 548.947 :1S 002: 1S -860.283070887 Ry :2S 002: 2S -108.415001851 Ry :2PP002: 2P* -96.771613833 Ry :2P 002: 2P -94.084321635 Ry :3S 002: 3S -13.171734437 Ry :3PP002: 3P* -9.260680886 Ry :3P 002: 3P -8.891624889 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962323 0.000000 14883.122057 14889.084380 :RTO002: 2 39.156799 0.000000 34991.584003 35030.740802 :RTO003: 3 13.991800 0.000000 0.000000 13.991800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558571 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534989 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001895 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000587 :DIS : CHARGE DISTANCE ( 0.0003755 for atom 1 spin 1) 0.0002079 :BIG check (qbig,qrms,qtot) 0.125D-03 0.173D-03 0.208D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.629D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.325D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.206D+01 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9907 Expected 0.0568 Next 0.0550 All 0.9902 :INFO : Bounds 0.594D-01 0.200D+00 0.182D+01 0.594D-01 :DIRM : MEMORY 8/8 RESCALE 4.538 RED 0.991 PRED 0.057 NEXT 0.055 :INFO : DMIXM and Projections 0.594D-01 0.550D-01 :DIRP : |BROYD|= 0.892D-05 |PRATT|= 0.484D-04 ANGLE= 91.3 DEGREES :DIRB : |BROYD|= 0.286D-04 |PRATT|= 0.296D-03 ANGLE= 123.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553676 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.858 0.000 0.000 -145.858 partial forces :FOR003: 3.ATOM 16.387 0.000 0.000 -16.387 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 -145.858 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.387 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 -145.858000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.387000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE236:236. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.51074 *10**21 V / m**2 V20 TOT/SRF= 0.44232 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25537 0.00000 0.00000 -0.25537 0.00000 0.00000 0.00000 -0.25537 0.00000 0.00000 -0.25537 0.00000 0.00000 0.00000 0.51074 0.00000 0.00000 0.51074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74615 *10**21 V / m**2 V20 TOT/SRF= -4.11029 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37307 0.00000 0.00000 2.37307 0.00000 0.00000 0.00000 2.37307 0.00000 0.00000 2.37307 0.00000 0.00000 0.00000 -4.74615 0.00000 0.00000 -4.74615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.809 0.000 0.000 -694.809 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.387 0.000 0.000 -16.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060095E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545538E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545538E-02 :DEN : DENSITY INTEGRALS = -5974.756928 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504265 -3.5504265 -3.5424488 -3.5424488 -3.5409514 :EIG00006: -3.5391418 -2.9737105 -2.9733428 -2.1787614 -2.1787090 :EIG00011: -2.1781742 -2.1780196 -2.1772394 -2.1772394 -2.1771072 :EIG00016: -2.1771072 -2.1761184 -2.1760810 -0.4963117 -0.3971087 :EIG00021: -0.0042569 0.0928796 0.1389421 0.1389421 0.1748344 :EIG00026: 0.2345827 0.2345827 0.2747549 0.2942569 0.3494811 :EIG00031: 0.3573741 0.3573741 0.3964238 0.4764401 0.5779663 :EIG00036: 0.5779663 0.6146047 0.7296722 0.7630500 0.8250515 :EIG00041: 0.8250515 0.8257840 0.9270717 1.0974813 1.1368304 :EIG00046: 1.1368304 1.1624504 1.2066391 1.2195397 1.2195397 :EIG00051: 1.3338684 1.3739618 1.5010085 1.5082277 1.5082277 :EIG00056: 1.6336763 1.6336763 1.6419772 1.7083134 1.7083134 :EIG00061: 1.7564277 1.7744747 1.8146210 1.9697837 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178400 2.00000000 :BAN00025: 25 0.140735 0.207437 2.00000000 :BAN00026: 26 0.182016 0.245681 2.00000000 :BAN00027: 27 0.209280 0.251995 2.00000000 :BAN00028: 28 0.217516 0.298473 2.00000000 :BAN00029: 29 0.223694 0.316631 2.00000000 :BAN00030: 30 0.232029 0.349482 1.95519241 :BAN00031: 31 0.288376 0.367035 1.88903114 :BAN00032: 32 0.288464 0.371066 1.86202437 :BAN00033: 33 0.323884 0.460591 0.18065507 :BAN00034: 34 0.324635 0.484721 0.11309701 :BAN00035: 35 0.404318 0.577966 0.00000000 :BAN00036: 36 0.404342 0.578097 0.00000000 :BAN00037: 37 0.614605 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816533 0.00000000 :BAN00039: 39 0.691320 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156668 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507462 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849220 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766066 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619109 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528235314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443785835 Ry :2S 001: 2S -59.370509185 Ry :2PP001: 2P* -51.072478522 Ry :2P 001: 2P -50.155075999 Ry :3S 001: 3S -6.038013972 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.948 0.000 0.000 548.948 :1S 002: 1S -860.283072176 Ry :2S 002: 2S -108.415002968 Ry :2PP002: 2P* -96.771614989 Ry :2P 002: 2P -94.084322785 Ry :3S 002: 3S -13.171734898 Ry :3PP002: 3P* -9.260681341 Ry :3P 002: 3P -8.891625332 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962325 0.000000 14883.122153 14889.084478 :RTO002: 2 39.156797 0.000000 34991.584040 35030.740836 :RTO003: 3 13.991800 0.000000 0.000000 13.991800 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499474 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485072 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191087 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553676 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003776 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000596 :DIS : CHARGE DISTANCE ( 0.0003776 for atom 1 spin 1) 0.0002096 :BIG check (qbig,qrms,qtot) 0.126D-03 0.175D-03 0.210D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.632D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.327D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.270D+01 :INFO : Block 2 0.603D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.204D+01 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 1.0057 Expected 0.0550 Next 0.0470 All 1.0075 :INFO : Bounds 0.590D-01 0.200D+00 0.213D+01 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 4.596 RED 1.006 PRED 0.055 NEXT 0.047 :INFO : DMIXM and Projections 0.590D-01 0.470D-01 :DIRP : |BROYD|= 0.455D-04 |PRATT|= 0.488D-04 ANGLE= 97.3 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.296D-03 ANGLE= 129.9 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534833 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553673 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487218 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.861 0.000 0.000 -145.861 partial forces :FOR003: 3.ATOM 16.387 0.000 0.000 -16.387 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 -145.861 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.387 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 -145.861000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.387000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE237:237. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.51139 *10**21 V / m**2 V20 TOT/SRF= 0.44288 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25570 0.00000 0.00000 -0.25570 0.00000 0.00000 0.00000 -0.25570 0.00000 0.00000 -0.25570 0.00000 0.00000 0.00000 0.51139 0.00000 0.00000 0.51139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74712 *10**21 V / m**2 V20 TOT/SRF= -4.11113 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37356 0.00000 0.00000 2.37356 0.00000 0.00000 0.00000 2.37356 0.00000 0.00000 2.37356 0.00000 0.00000 0.00000 -4.74712 0.00000 0.00000 -4.74712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.816 0.000 0.000 -694.816 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.393 0.000 0.000 -16.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390364E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390364E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545609E-02 :DEN : DENSITY INTEGRALS = -5974.756589 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36822 -0.60052 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504284 -3.5504284 -3.5424507 -3.5424507 -3.5409562 :EIG00006: -3.5391466 -2.9737113 -2.9733436 -2.1787629 -2.1787105 :EIG00011: -2.1781757 -2.1780211 -2.1772408 -2.1772408 -2.1771086 :EIG00016: -2.1771086 -2.1761197 -2.1760824 -0.4963122 -0.3971091 :EIG00021: -0.0042579 0.0928789 0.1389402 0.1389402 0.1748332 :EIG00026: 0.2345814 0.2345814 0.2747521 0.2942538 0.3494799 :EIG00031: 0.3573719 0.3573719 0.3964224 0.4764394 0.5779647 :EIG00036: 0.5779647 0.6146042 0.7296713 0.7630486 0.8250508 :EIG00041: 0.8250508 0.8257830 0.9270707 1.0974804 1.1368298 :EIG00046: 1.1368298 1.1624496 1.2066386 1.2195390 1.2195390 :EIG00051: 1.3338676 1.3739611 1.5010077 1.5082269 1.5082269 :EIG00056: 1.6336755 1.6336755 1.6419763 1.7083124 1.7083124 :EIG00061: 1.7564266 1.7744737 1.8146198 1.9697827 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178399 2.00000000 :BAN00025: 25 0.140734 0.207435 2.00000000 :BAN00026: 26 0.182015 0.245679 2.00000000 :BAN00027: 27 0.209278 0.251993 2.00000000 :BAN00028: 28 0.217514 0.298470 2.00000000 :BAN00029: 29 0.223692 0.316628 2.00000000 :BAN00030: 30 0.232028 0.349481 1.95519344 :BAN00031: 31 0.288374 0.367033 1.88902572 :BAN00032: 32 0.288462 0.371064 1.86202491 :BAN00033: 33 0.323881 0.460590 0.18065974 :BAN00034: 34 0.324632 0.484720 0.11309619 :BAN00035: 35 0.404316 0.577965 0.00000000 :BAN00036: 36 0.404340 0.578095 0.00000000 :BAN00037: 37 0.614604 0.792991 0.00000000 :BAN00038: 38 0.626728 0.816532 0.00000000 :BAN00039: 39 0.691319 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.506510 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849216 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1384 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766030 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528341927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443791152 Ry :2S 001: 2S -59.370514244 Ry :2PP001: 2P* -51.072483648 Ry :2P 001: 2P -50.155081118 Ry :3S 001: 3S -6.038016953 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.950 0.000 0.000 548.950 :1S 002: 1S -860.283077514 Ry :2S 002: 2S -108.415007398 Ry :2PP002: 2P* -96.771619608 Ry :2P 002: 2P -94.084327379 Ry :3S 002: 3S -13.171736486 Ry :3PP002: 3P* -9.260682906 Ry :3P 002: 3P -8.891626844 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962323 0.000000 14883.122603 14889.084926 :RTO002: 2 39.156774 0.000000 34991.584243 35030.741017 :RTO003: 3 13.991803 0.000000 0.000000 13.991803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499355 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485024 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191073 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534833 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553673 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487218 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003899 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002022 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000626 :DIS : CHARGE DISTANCE ( 0.0003899 for atom 1 spin 1) 0.0002182 :BIG check (qbig,qrms,qtot) 0.130D-03 0.181D-03 0.218D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.644D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.342D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.307D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.210D+01 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0328 Expected 0.0470 Next 0.3048 All 1.0448 :INFO : Bounds 0.564D-01 0.200D+00 0.328D+00 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 5.292 RED 1.033 PRED 0.047 NEXT 0.305 :INFO : DMIXM and Projections 0.564D-01 0.305D+00 :DIRP : |BROYD|= 0.744D-03 |PRATT|= 0.549D-04 ANGLE= 51.0 DEGREES :DIRB : |BROYD|= 0.287D-02 |PRATT|= 0.298D-03 ANGLE= 45.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554167 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.866 0.000 0.000 -145.866 partial forces :FOR003: 3.ATOM 16.393 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.866 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.393000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE238:238. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.50609 *10**21 V / m**2 V20 TOT/SRF= 0.43829 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25305 0.00000 0.00000 -0.25305 0.00000 0.00000 0.00000 -0.25305 0.00000 0.00000 -0.25305 0.00000 0.00000 0.00000 0.50609 0.00000 0.00000 0.50609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73734 *10**21 V / m**2 V20 TOT/SRF= -4.10266 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36867 0.00000 0.00000 2.36867 0.00000 0.00000 0.00000 2.36867 0.00000 0.00000 2.36867 0.00000 0.00000 0.00000 -4.73734 0.00000 0.00000 -4.73734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11060 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11060 0.00000 0.00000 -0.11060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.357 0.000 0.000 -694.357 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.382 0.000 0.000 -16.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390814E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390814E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545021E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545021E-02 :DEN : DENSITY INTEGRALS = -5974.758688 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54072 -0.46611 v5,v5c,v5x -1.36820 -0.60051 -0.76769 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503758 -3.5503758 -3.5423977 -3.5423977 -3.5408806 :EIG00006: -3.5390708 -2.9737155 -2.9733478 -2.1787850 -2.1787326 :EIG00011: -2.1781981 -2.1780435 -2.1772649 -2.1772649 -2.1771327 :EIG00016: -2.1771327 -2.1761447 -2.1761073 -0.4963155 -0.3971167 :EIG00021: -0.0042568 0.0928989 0.1389735 0.1389735 0.1748732 :EIG00026: 0.2345998 0.2345998 0.2747915 0.2943039 0.3495227 :EIG00031: 0.3574102 0.3574102 0.3964698 0.4764346 0.5779806 :EIG00036: 0.5779806 0.6146002 0.7296876 0.7630590 0.8250495 :EIG00041: 0.8250495 0.8257852 0.9270717 1.0974714 1.1368292 :EIG00046: 1.1368292 1.1624482 1.2066279 1.2195361 1.2195361 :EIG00051: 1.3338669 1.3739607 1.5010062 1.5082232 1.5082232 :EIG00056: 1.6336733 1.6336733 1.6419881 1.7083236 1.7083236 :EIG00061: 1.7564277 1.7744803 1.8146292 1.9697747 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125118 0.178403 2.00000000 :BAN00025: 25 0.140751 0.207462 2.00000000 :BAN00026: 26 0.182033 0.245704 2.00000000 :BAN00027: 27 0.209317 0.252039 2.00000000 :BAN00028: 28 0.217556 0.298523 2.00000000 :BAN00029: 29 0.223731 0.316664 2.00000000 :BAN00030: 30 0.232037 0.349523 1.95522232 :BAN00031: 31 0.288423 0.367068 1.88899093 :BAN00032: 32 0.288509 0.371099 1.86198362 :BAN00033: 33 0.323940 0.460612 0.18066279 :BAN00034: 34 0.324691 0.484727 0.11314034 :BAN00035: 35 0.404359 0.577981 0.00000000 :BAN00036: 36 0.404383 0.578111 0.00000000 :BAN00037: 37 0.614600 0.792990 0.00000000 :BAN00038: 38 0.626727 0.816539 0.00000000 :BAN00039: 39 0.691333 0.863263 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2276 0.0302 2.1446 4.3349 0.0000 1.3562 1.2643 1.2159 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1571 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.514934 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849370 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766899 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131022 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527448786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5641526015 = 26.1677655912 sum_i Sigma_oo(i)*n(i)/2= 81.8327657469 *n/2= 81.8742378416 :EORB -0.633570899934 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443700228 Ry :2S 001: 2S -59.370425865 Ry :2PP001: 2P* -51.072394541 Ry :2P 001: 2P -50.154992074 Ry :3S 001: 3S -6.037954514 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.683 0.000 0.000 548.683 :1S 002: 1S -860.283095083 Ry :2S 002: 2S -108.415026167 Ry :2PP002: 2P* -96.771637993 Ry :2P 002: 2P -94.084345815 Ry :3S 002: 3S -13.171760490 Ry :3PP002: 3P* -9.260706872 Ry :3P 002: 3P -8.891650871 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962197 0.000000 14883.122503 14889.084700 :RTO002: 2 39.157282 0.000000 34991.586075 35030.743357 :RTO003: 3 13.991835 0.000000 0.000000 13.991835 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502819 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554897 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486566 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191624 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554167 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001307 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000188 :DIS : CHARGE DISTANCE ( 0.0001307 for atom 1 spin 1) 0.0000564 :BIG check (qbig,qrms,qtot) 0.436D-04 0.545D-04 0.564D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.401D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.912D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.286D+01 :INFO : Block 2 0.590D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.206D+01 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.4793 Expected 0.3048 Next 0.9779 All 0.2837 :INFO : Bounds 0.113D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.936 RED 0.479 PRED 0.305 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.865D-04 |PRATT|= 0.578D-04 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.153D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534508 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274425 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.674 0.000 0.000 -145.674 partial forces :FOR003: 3.ATOM 16.382 0.000 0.000 -16.382 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 -145.674 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.382 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 -145.674000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.382000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE239:239. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.50519 *10**21 V / m**2 V20 TOT/SRF= 0.43751 -0.00868 V22 TOT/SRF= 0.00000 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 0.50519 0.00000 0.00000 0.50519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73812 *10**21 V / m**2 V20 TOT/SRF= -4.10333 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36906 0.00000 0.00000 2.36906 0.00000 0.00000 0.00000 2.36906 0.00000 0.00000 2.36906 0.00000 0.00000 0.00000 -4.73812 0.00000 0.00000 -4.73812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11060 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11060 0.00000 0.00000 -0.11060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.200 0.000 0.000 -694.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.393 0.000 0.000 -16.393 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061144E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061144E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545117E-02 :DEN : DENSITY INTEGRALS = -5974.758700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36819 -0.60050 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503714 -3.5503714 -3.5423934 -3.5423934 -3.5408740 :EIG00006: -3.5390643 -2.9737194 -2.9733518 -2.1787858 -2.1787334 :EIG00011: -2.1781989 -2.1780443 -2.1772656 -2.1772656 -2.1771334 :EIG00016: -2.1771334 -2.1761453 -2.1761079 -0.4963136 -0.3971158 :EIG00021: -0.0042556 0.0929032 0.1389779 0.1389779 0.1748786 :EIG00026: 0.2346028 0.2346028 0.2747954 0.2943093 0.3495275 :EIG00031: 0.3574141 0.3574141 0.3964744 0.4764343 0.5779816 :EIG00036: 0.5779816 0.6146010 0.7296902 0.7630604 0.8250496 :EIG00041: 0.8250496 0.8257859 0.9270717 1.0974684 1.1368293 :EIG00046: 1.1368293 1.1624485 1.2066271 1.2195359 1.2195359 :EIG00051: 1.3338659 1.3739612 1.5010066 1.5082228 1.5082228 :EIG00056: 1.6336726 1.6336726 1.6419920 1.7083253 1.7083253 :EIG00061: 1.7564275 1.7744821 1.8146295 1.9697725 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125122 0.178404 2.00000000 :BAN00025: 25 0.140754 0.207465 2.00000000 :BAN00026: 26 0.182036 0.245707 2.00000000 :BAN00027: 27 0.209323 0.252044 2.00000000 :BAN00028: 28 0.217561 0.298528 2.00000000 :BAN00029: 29 0.223736 0.316668 2.00000000 :BAN00030: 30 0.232040 0.349528 1.95522563 :BAN00031: 31 0.288429 0.367072 1.88898392 :BAN00032: 32 0.288515 0.371103 1.86197807 :BAN00033: 33 0.323946 0.460614 0.18066789 :BAN00034: 34 0.324697 0.484728 0.11314449 :BAN00035: 35 0.404363 0.577982 0.00000000 :BAN00036: 36 0.404387 0.578112 0.00000000 :BAN00037: 37 0.614601 0.792990 0.00000000 :BAN00038: 38 0.626726 0.816540 0.00000000 :BAN00039: 39 0.691333 0.863264 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43086 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3348 0.0000 1.3555 1.2640 1.2165 2.3906 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1561 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.541530 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1385 0.0583 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769494 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619308 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130923 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524620547 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443706034 Ry :2S 001: 2S -59.370428103 Ry :2PP001: 2P* -51.072397320 Ry :2P 001: 2P -50.154994806 Ry :3S 001: 3S -6.037949626 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.591 0.000 0.000 548.591 :1S 002: 1S -860.283098189 Ry :2S 002: 2S -108.415028372 Ry :2PP002: 2P* -96.771640362 Ry :2P 002: 2P -94.084348162 Ry :3S 002: 3S -13.171761268 Ry :3PP002: 3P* -9.260707647 Ry :3P 002: 3P -8.891651625 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962373 0.000000 14883.122737 14889.085110 :RTO002: 2 39.160921 0.000000 34991.585631 35030.746553 :RTO003: 3 13.991897 0.000000 0.000000 13.991897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492582 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534508 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005274 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001208 :DIS : CHARGE DISTANCE ( 0.0007621 for atom 1 spin 1) 0.0004701 :BIG check (qbig,qrms,qtot) 0.254D-03 0.382D-03 0.470D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.211D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.447D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.269D+01 :INFO : Block 2 0.601D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.202D+01 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 5.0861 Expected 0.9779 Next 0.1679 All 4.9476 :INFO : Bounds 0.511D-01 0.200D+00 0.595D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.612 RED 5.086 PRED 0.978 NEXT 0.168 :INFO : DMIXM and Projections 0.511D-01 0.168D+00 :DIRP : |BROYD|= 0.348D-04 |PRATT|= 0.142D-03 ANGLE= 42.2 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.374D-03 ANGLE= 61.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486793 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.609 0.000 0.000 -145.609 partial forces :FOR003: 3.ATOM 16.393 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.609 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.393 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.609000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.393000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE240:240. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.50566 *10**21 V / m**2 V20 TOT/SRF= 0.43792 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25283 0.00000 0.00000 -0.25283 0.00000 0.00000 0.00000 -0.25283 0.00000 0.00000 -0.25283 0.00000 0.00000 0.00000 0.50566 0.00000 0.00000 0.50566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73830 *10**21 V / m**2 V20 TOT/SRF= -4.10349 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36915 0.00000 0.00000 2.36915 0.00000 0.00000 0.00000 2.36915 0.00000 0.00000 2.36915 0.00000 0.00000 0.00000 -4.73830 0.00000 0.00000 -4.73830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11060 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11060 0.00000 0.00000 -0.11060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.377 0.000 0.000 -694.377 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.382 0.000 0.000 -16.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390727E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545101E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545101E-02 :DEN : DENSITY INTEGRALS = -5974.758627 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54072 -0.46610 v5,v5c,v5x -1.36820 -0.60051 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503798 -3.5503798 -3.5424017 -3.5424017 -3.5408838 :EIG00006: -3.5390740 -2.9737154 -2.9733477 -2.1787816 -2.1787292 :EIG00011: -2.1781947 -2.1780401 -2.1772614 -2.1772614 -2.1771292 :EIG00016: -2.1771292 -2.1761411 -2.1761037 -0.4963145 -0.3971153 :EIG00021: -0.0042561 0.0928976 0.1389720 0.1389720 0.1748702 :EIG00026: 0.2345993 0.2345993 0.2747900 0.2943017 0.3495192 :EIG00031: 0.3574083 0.3574083 0.3964661 0.4764356 0.5779803 :EIG00036: 0.5779803 0.6146011 0.7296865 0.7630592 0.8250501 :EIG00041: 0.8250501 0.8257857 0.9270721 1.0974724 1.1368295 :EIG00046: 1.1368295 1.1624493 1.2066294 1.2195369 1.2195369 :EIG00051: 1.3338673 1.3739611 1.5010066 1.5082241 1.5082241 :EIG00056: 1.6336737 1.6336737 1.6419877 1.7083232 1.7083232 :EIG00061: 1.7564284 1.7744804 1.8146289 1.9697758 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125118 0.178403 2.00000000 :BAN00025: 25 0.140751 0.207461 2.00000000 :BAN00026: 26 0.182032 0.245703 2.00000000 :BAN00027: 27 0.209315 0.252036 2.00000000 :BAN00028: 28 0.217554 0.298520 2.00000000 :BAN00029: 29 0.223729 0.316662 2.00000000 :BAN00030: 30 0.232037 0.349520 1.95521821 :BAN00031: 31 0.288420 0.367066 1.88899994 :BAN00032: 32 0.288506 0.371097 1.86198714 :BAN00033: 33 0.323937 0.460611 0.18065807 :BAN00034: 34 0.324688 0.484727 0.11313664 :BAN00035: 35 0.404357 0.577980 0.00000000 :BAN00036: 36 0.404380 0.578110 0.00000000 :BAN00037: 37 0.614601 0.792990 0.00000000 :BAN00038: 38 0.626727 0.816538 0.00000000 :BAN00039: 39 0.691332 0.863263 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155457 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3348 0.0000 1.3555 1.2640 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1562 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.540949 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1385 0.0583 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769437 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524750747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443710372 Ry :2S 001: 2S -59.370433889 Ry :2PP001: 2P* -51.072402880 Ry :2P 001: 2P -50.155000386 Ry :3S 001: 3S -6.037958409 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.691 0.000 0.000 548.691 :1S 002: 1S -860.283091837 Ry :2S 002: 2S -108.415022736 Ry :2PP002: 2P* -96.771634608 Ry :2P 002: 2P -94.084342424 Ry :3S 002: 3S -13.171756909 Ry :3PP002: 3P* -9.260703307 Ry :3P 002: 3P -8.891647311 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962429 0.000000 14883.122406 14889.084835 :RTO002: 2 39.160872 0.000000 34991.585533 35030.746405 :RTO003: 3 13.991878 0.000000 0.000000 13.991878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505416 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546495 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492334 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192960 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534622 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486793 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007325 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001090 :DIS : CHARGE DISTANCE ( 0.0007325 for atom 1 spin 1) 0.0004477 :BIG check (qbig,qrms,qtot) 0.244D-03 0.365D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.204D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.430D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.611D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.198D+01 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9646 Expected 0.1679 Next 0.1740 All 0.9630 :INFO : Bounds 0.531D-01 0.200D+00 0.575D+00 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 4.343 RED 0.965 PRED 0.168 NEXT 0.174 :INFO : DMIXM and Projections 0.531D-01 0.174D+00 :DIRP : |BROYD|= 0.484D-05 |PRATT|= 0.134D-03 ANGLE= 122.6 DEGREES :DIRB : |BROYD|= 0.148D-04 |PRATT|= 0.371D-03 ANGLE= 112.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554138 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270745 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.686 0.000 0.000 -145.686 partial forces :FOR003: 3.ATOM 16.382 0.000 0.000 -16.382 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 -145.686 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.382 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 -145.686000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.382000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE241:241. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.50563 *10**21 V / m**2 V20 TOT/SRF= 0.43789 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25281 0.00000 0.00000 -0.25281 0.00000 0.00000 0.00000 -0.25281 0.00000 0.00000 -0.25281 0.00000 0.00000 0.00000 0.50563 0.00000 0.00000 0.50563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73822 *10**21 V / m**2 V20 TOT/SRF= -4.10342 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36911 0.00000 0.00000 2.36911 0.00000 0.00000 0.00000 2.36911 0.00000 0.00000 2.36911 0.00000 0.00000 0.00000 -4.73822 0.00000 0.00000 -4.73822 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11060 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11060 0.00000 0.00000 -0.11060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.363 0.000 0.000 -694.363 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.382 0.000 0.000 -16.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390726E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390726E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545092E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545092E-02 :DEN : DENSITY INTEGRALS = -5974.758601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54072 -0.46610 v5,v5c,v5x -1.36820 -0.60051 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503798 -3.5503798 -3.5424018 -3.5424018 -3.5408837 :EIG00006: -3.5390739 -2.9737155 -2.9733478 -2.1787819 -2.1787295 :EIG00011: -2.1781950 -2.1780403 -2.1772616 -2.1772616 -2.1771295 :EIG00016: -2.1771295 -2.1761414 -2.1761040 -0.4963145 -0.3971154 :EIG00021: -0.0042562 0.0928976 0.1389721 0.1389721 0.1748703 :EIG00026: 0.2345993 0.2345993 0.2747900 0.2943018 0.3495192 :EIG00031: 0.3574083 0.3574083 0.3964661 0.4764354 0.5779802 :EIG00036: 0.5779802 0.6146010 0.7296865 0.7630592 0.8250500 :EIG00041: 0.8250500 0.8257856 0.9270720 1.0974721 1.1368294 :EIG00046: 1.1368294 1.1624492 1.2066292 1.2195367 1.2195367 :EIG00051: 1.3338671 1.3739610 1.5010065 1.5082240 1.5082240 :EIG00056: 1.6336736 1.6336736 1.6419877 1.7083232 1.7083232 :EIG00061: 1.7564283 1.7744804 1.8146288 1.9697756 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125118 0.178403 2.00000000 :BAN00025: 25 0.140751 0.207461 2.00000000 :BAN00026: 26 0.182032 0.245703 2.00000000 :BAN00027: 27 0.209315 0.252036 2.00000000 :BAN00028: 28 0.217554 0.298520 2.00000000 :BAN00029: 29 0.223729 0.316662 2.00000000 :BAN00030: 30 0.232037 0.349520 1.95521832 :BAN00031: 31 0.288420 0.367066 1.88899976 :BAN00032: 32 0.288506 0.371097 1.86198690 :BAN00033: 33 0.323937 0.460611 0.18065826 :BAN00034: 34 0.324688 0.484727 0.11313676 :BAN00035: 35 0.404357 0.577980 0.00000000 :BAN00036: 36 0.404380 0.578110 0.00000000 :BAN00037: 37 0.614601 0.792990 0.00000000 :BAN00038: 38 0.626727 0.816538 0.00000000 :BAN00039: 39 0.691332 0.863262 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155456 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3348 0.0000 1.3555 1.2640 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1562 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.540986 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1385 0.0583 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769436 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524755996 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443711106 Ry :2S 001: 2S -59.370434342 Ry :2PP001: 2P* -51.072403374 Ry :2P 001: 2P -50.155000876 Ry :3S 001: 3S -6.037958396 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.683 0.000 0.000 548.683 :1S 002: 1S -860.283092092 Ry :2S 002: 2S -108.415023016 Ry :2PP002: 2P* -96.771634885 Ry :2P 002: 2P -94.084342701 Ry :3S 002: 3S -13.171757175 Ry :3PP002: 3P* -9.260703572 Ry :3P 002: 3P -8.891647575 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962427 0.000000 14883.122452 14889.084879 :RTO002: 2 39.160875 0.000000 34991.585559 35030.746434 :RTO003: 3 13.991878 0.000000 0.000000 13.991878 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554138 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005024 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001092 :DIS : CHARGE DISTANCE ( 0.0007342 for atom 1 spin 1) 0.0004486 :BIG check (qbig,qrms,qtot) 0.245D-03 0.366D-03 0.449D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.205D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.431D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.195D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 1.0018 Expected 0.1740 Next 0.1652 All 1.0018 :INFO : Bounds 0.530D-01 0.200D+00 0.605D+00 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.115 RED 1.002 PRED 0.174 NEXT 0.165 :INFO : DMIXM and Projections 0.530D-01 0.165D+00 :DIRP : |BROYD|= 0.156D-03 |PRATT|= 0.127D-03 ANGLE= 125.7 DEGREES :DIRB : |BROYD|= 0.337D-03 |PRATT|= 0.369D-03 ANGLE= 107.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534311 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270744 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.680 0.000 0.000 -145.680 partial forces :FOR003: 3.ATOM 16.382 0.000 0.000 -16.382 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 -145.680 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.382 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 -145.680000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.382000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE242:242. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.50489 *10**21 V / m**2 V20 TOT/SRF= 0.43725 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25245 0.00000 0.00000 -0.25245 0.00000 0.00000 0.00000 -0.25245 0.00000 0.00000 -0.25245 0.00000 0.00000 0.00000 0.50489 0.00000 0.00000 0.50489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73507 *10**21 V / m**2 V20 TOT/SRF= -4.10069 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36754 0.00000 0.00000 2.36754 0.00000 0.00000 0.00000 2.36754 0.00000 0.00000 2.36754 0.00000 0.00000 0.00000 -4.73507 0.00000 0.00000 -4.73507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.037 0.000 0.000 -694.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.370 0.000 0.000 -16.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390799E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390799E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061253E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061253E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544734E-02 :DEN : DENSITY INTEGRALS = -5974.757844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54072 -0.46611 v5,v5c,v5x -1.36819 -0.60049 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503826 -3.5503826 -3.5424046 -3.5424046 -3.5408834 :EIG00006: -3.5390736 -2.9737163 -2.9733486 -2.1787891 -2.1787367 :EIG00011: -2.1782022 -2.1780476 -2.1772692 -2.1772692 -2.1771371 :EIG00016: -2.1771371 -2.1761491 -2.1761118 -0.4963174 -0.3971194 :EIG00021: -0.0042588 0.0928961 0.1389707 0.1389707 0.1748695 :EIG00026: 0.2345971 0.2345971 0.2747887 0.2943013 0.3495169 :EIG00031: 0.3574067 0.3574067 0.3964640 0.4764308 0.5779762 :EIG00036: 0.5779762 0.6145972 0.7296838 0.7630563 0.8250473 :EIG00041: 0.8250473 0.8257822 0.9270687 1.0974677 1.1368262 :EIG00046: 1.1368262 1.1624449 1.2066236 1.2195325 1.2195325 :EIG00051: 1.3338627 1.3739576 1.5010039 1.5082206 1.5082206 :EIG00056: 1.6336701 1.6336701 1.6419870 1.7083205 1.7083205 :EIG00061: 1.7564247 1.7744778 1.8146255 1.9697717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125116 0.178399 2.00000000 :BAN00025: 25 0.140748 0.207459 2.00000000 :BAN00026: 26 0.182030 0.245701 2.00000000 :BAN00027: 27 0.209314 0.252035 2.00000000 :BAN00028: 28 0.217553 0.298520 2.00000000 :BAN00029: 29 0.223729 0.316661 2.00000000 :BAN00030: 30 0.232035 0.349518 1.95521877 :BAN00031: 31 0.288420 0.367065 1.88900165 :BAN00032: 32 0.288506 0.371095 1.86198320 :BAN00033: 33 0.323937 0.460608 0.18065820 :BAN00034: 34 0.324687 0.484724 0.11313818 :BAN00035: 35 0.404355 0.577976 0.00000000 :BAN00036: 36 0.404379 0.578106 0.00000000 :BAN00037: 37 0.614597 0.792986 0.00000000 :BAN00038: 38 0.626723 0.816535 0.00000000 :BAN00039: 39 0.691329 0.863260 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3348 0.0000 1.3555 1.2640 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1562 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.541991 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1385 0.0583 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769469 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524986490 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443728709 Ry :2S 001: 2S -59.370445509 Ry :2PP001: 2P* -51.072415448 Ry :2P 001: 2P -50.155012864 Ry :3S 001: 3S -6.037960479 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.488 0.000 0.000 548.488 :1S 002: 1S -860.283097859 Ry :2S 002: 2S -108.415030067 Ry :2PP002: 2P* -96.771641729 Ry :2P 002: 2P -94.084349572 Ry :3S 002: 3S -13.171764795 Ry :3PP002: 3P* -9.260711163 Ry :3P 002: 3P -8.891655157 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962391 0.000000 14883.123757 14889.086148 :RTO002: 2 39.160954 0.000000 34991.586639 35030.747593 :RTO003: 3 13.991876 0.000000 0.000000 13.991876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546274 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492458 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534311 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007675 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001089 :DIS : CHARGE DISTANCE ( 0.0007675 for atom 1 spin 1) 0.0004641 :BIG check (qbig,qrms,qtot) 0.256D-03 0.380D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88580 DISTAN 0.215D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.444D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.976D+00 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 1.0415 Expected 0.1652 Next 0.1606 All 1.0330 :INFO : Bounds 0.513D-01 0.200D+00 0.623D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 3.918 RED 1.042 PRED 0.165 NEXT 0.161 :INFO : DMIXM and Projections 0.513D-01 0.161D+00 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.123D-03 ANGLE= 136.1 DEGREES :DIRB : |BROYD|= 0.348D-04 |PRATT|= 0.367D-03 ANGLE= 96.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486755 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191809 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270741 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.549 0.000 0.000 -145.549 partial forces :FOR003: 3.ATOM 16.370 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.549 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.549000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.370000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE243:243. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.50514 *10**21 V / m**2 V20 TOT/SRF= 0.43746 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25257 0.00000 0.00000 -0.25257 0.00000 0.00000 0.00000 -0.25257 0.00000 0.00000 -0.25257 0.00000 0.00000 0.00000 0.50514 0.00000 0.00000 0.50514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73500 *10**21 V / m**2 V20 TOT/SRF= -4.10063 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36750 0.00000 0.00000 2.36750 0.00000 0.00000 0.00000 2.36750 0.00000 0.00000 2.36750 0.00000 0.00000 0.00000 -4.73500 0.00000 0.00000 -4.73500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.037 0.000 0.000 -694.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544729E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544729E-02 :DEN : DENSITY INTEGRALS = -5974.757784 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54072 -0.46611 v5,v5c,v5x -1.36819 -0.60049 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503825 -3.5503825 -3.5424046 -3.5424046 -3.5408841 :EIG00006: -3.5390744 -2.9737164 -2.9733487 -2.1787898 -2.1787374 :EIG00011: -2.1782029 -2.1780483 -2.1772700 -2.1772700 -2.1771378 :EIG00016: -2.1771378 -2.1761498 -2.1761125 -0.4963176 -0.3971197 :EIG00021: -0.0042591 0.0928962 0.1389705 0.1389705 0.1748697 :EIG00026: 0.2345968 0.2345968 0.2747882 0.2943008 0.3495171 :EIG00031: 0.3574064 0.3574064 0.3964641 0.4764304 0.5779758 :EIG00036: 0.5779758 0.6145970 0.7296838 0.7630558 0.8250470 :EIG00041: 0.8250470 0.8257819 0.9270684 1.0974673 1.1368260 :EIG00046: 1.1368260 1.1624445 1.2066232 1.2195322 1.2195322 :EIG00051: 1.3338624 1.3739574 1.5010037 1.5082202 1.5082202 :EIG00056: 1.6336698 1.6336698 1.6419870 1.7083204 1.7083204 :EIG00061: 1.7564242 1.7744776 1.8146252 1.9697712 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125116 0.178399 2.00000000 :BAN00025: 25 0.140748 0.207458 2.00000000 :BAN00026: 26 0.182030 0.245701 2.00000000 :BAN00027: 27 0.209314 0.252035 2.00000000 :BAN00028: 28 0.217553 0.298519 2.00000000 :BAN00029: 29 0.223729 0.316661 2.00000000 :BAN00030: 30 0.232035 0.349518 1.95521955 :BAN00031: 31 0.288420 0.367065 1.88899927 :BAN00032: 32 0.288505 0.371095 1.86198269 :BAN00033: 33 0.323936 0.460607 0.18066002 :BAN00034: 34 0.324687 0.484723 0.11313847 :BAN00035: 35 0.404355 0.577976 0.00000000 :BAN00036: 36 0.404378 0.578106 0.00000000 :BAN00037: 37 0.614597 0.792986 0.00000000 :BAN00038: 38 0.626723 0.816535 0.00000000 :BAN00039: 39 0.691328 0.863260 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3348 0.0000 1.3555 1.2640 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1562 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.541757 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849960 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1385 0.0583 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769473 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130921 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525009704 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443728470 Ry :2S 001: 2S -59.370445718 Ry :2PP001: 2P* -51.072415606 Ry :2P 001: 2P -50.155013025 Ry :3S 001: 3S -6.037960737 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.489 0.000 0.000 548.489 :1S 002: 1S -860.283098975 Ry :2S 002: 2S -108.415031089 Ry :2PP002: 2P* -96.771642767 Ry :2P 002: 2P -94.084350608 Ry :3S 002: 3S -13.171765539 Ry :3PP002: 3P* -9.260711904 Ry :3P 002: 3P -8.891655891 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962388 0.000000 14883.123884 14889.086272 :RTO002: 2 39.160957 0.000000 34991.586780 35030.747738 :RTO003: 3 13.991877 0.000000 0.000000 13.991877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546266 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492465 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193001 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486755 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191809 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007699 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001083 :DIS : CHARGE DISTANCE ( 0.0007699 for atom 1 spin 1) 0.0004648 :BIG check (qbig,qrms,qtot) 0.257D-03 0.381D-03 0.465D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.217D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.445D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.948D+00 :INFO : Block 4 0.191D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 1.0031 Expected 0.1606 Next 0.1478 All 1.0015 :INFO : Bounds 0.512D-01 0.200D+00 0.676D+00 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.745 RED 1.003 PRED 0.161 NEXT 0.148 :INFO : DMIXM and Projections 0.512D-01 0.148D+00 :DIRP : |BROYD|= 0.153D-03 |PRATT|= 0.118D-03 ANGLE= 34.6 DEGREES :DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.365D-03 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554138 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486782 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191727 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.548 0.000 0.000 -145.548 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.548 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.548000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE244:244. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.50298 *10**21 V / m**2 V20 TOT/SRF= 0.43559 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25149 0.00000 0.00000 -0.25149 0.00000 0.00000 0.00000 -0.25149 0.00000 0.00000 -0.25149 0.00000 0.00000 0.00000 0.50298 0.00000 0.00000 0.50298 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73644 *10**21 V / m**2 V20 TOT/SRF= -4.10188 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36822 0.00000 0.00000 2.36822 0.00000 0.00000 0.00000 2.36822 0.00000 0.00000 2.36822 0.00000 0.00000 0.00000 -4.73644 0.00000 0.00000 -4.73644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.247 0.000 0.000 -694.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.351 0.000 0.000 -16.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544874E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544874E-02 :DEN : DENSITY INTEGRALS = -5974.758704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36821 -0.60051 -0.76769 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503839 -3.5503839 -3.5424058 -3.5424058 -3.5408786 :EIG00006: -3.5390688 -2.9737118 -2.9733441 -2.1787791 -2.1787266 :EIG00011: -2.1781922 -2.1780376 -2.1772591 -2.1772591 -2.1771269 :EIG00016: -2.1771269 -2.1761389 -2.1761016 -0.4963157 -0.3971155 :EIG00021: -0.0042555 0.0928931 0.1389710 0.1389710 0.1748648 :EIG00026: 0.2345985 0.2345985 0.2747927 0.2943037 0.3495135 :EIG00031: 0.3574078 0.3574078 0.3964611 0.4764361 0.5779813 :EIG00036: 0.5779813 0.6146004 0.7296832 0.7630609 0.8250507 :EIG00041: 0.8250507 0.8257861 0.9270731 1.0974757 1.1368290 :EIG00046: 1.1368290 1.1624511 1.2066307 1.2195372 1.2195372 :EIG00051: 1.3338677 1.3739597 1.5010062 1.5082258 1.5082258 :EIG00056: 1.6336742 1.6336742 1.6419842 1.7083217 1.7083217 :EIG00061: 1.7564304 1.7744792 1.8146292 1.9697792 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125114 0.178402 2.00000000 :BAN00025: 25 0.140750 0.207462 2.00000000 :BAN00026: 26 0.182031 0.245702 2.00000000 :BAN00027: 27 0.209310 0.252032 2.00000000 :BAN00028: 28 0.217553 0.298521 2.00000000 :BAN00029: 29 0.223727 0.316664 2.00000000 :BAN00030: 30 0.232035 0.349514 1.95520880 :BAN00031: 31 0.288419 0.367065 1.88903014 :BAN00032: 32 0.288504 0.371096 1.86199299 :BAN00033: 33 0.323937 0.460611 0.18063534 :BAN00034: 34 0.324688 0.484727 0.11313273 :BAN00035: 35 0.404357 0.577981 0.00000000 :BAN00036: 36 0.404381 0.578111 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816536 0.00000000 :BAN00039: 39 0.691333 0.863260 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3348 0.0000 1.3555 1.2640 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1562 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.543755 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1385 0.0583 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769441 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619292 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130922 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524737085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443721218 Ry :2S 001: 2S -59.370436861 Ry :2PP001: 2P* -51.072406798 Ry :2P 001: 2P -50.155004220 Ry :3S 001: 3S -6.037959117 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.599 0.000 0.000 548.599 :1S 002: 1S -860.283084189 Ry :2S 002: 2S -108.415017123 Ry :2PP002: 2P* -96.771628668 Ry :2P 002: 2P -94.084336529 Ry :3S 002: 3S -13.171754338 Ry :3PP002: 3P* -9.260700757 Ry :3P 002: 3P -8.891644812 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962470 0.000000 14883.121969 14889.084439 :RTO002: 2 39.160894 0.000000 34991.585068 35030.745962 :RTO003: 3 13.991859 0.000000 0.000000 13.991859 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546630 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192916 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554138 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486782 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191727 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004996 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001082 :DIS : CHARGE DISTANCE ( 0.0007127 for atom 1 spin 1) 0.0004402 :BIG check (qbig,qrms,qtot) 0.238D-03 0.358D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.199D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.423D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.922D+00 :INFO : Block 4 0.188D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 0.9355 Expected 0.1478 Next 0.1537 All 0.9484 :INFO : Bounds 0.540D-01 0.200D+00 0.651D+00 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 3.602 RED 0.935 PRED 0.148 NEXT 0.154 :INFO : DMIXM and Projections 0.540D-01 0.154D+00 :DIRP : |BROYD|= 0.301D-04 |PRATT|= 0.110D-03 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.997D-04 |PRATT|= 0.363D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270748 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.648 0.000 0.000 -145.648 partial forces :FOR003: 3.ATOM 16.351 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.648 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.648000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.351000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE245:245. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.50295 *10**21 V / m**2 V20 TOT/SRF= 0.43556 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25147 0.00000 0.00000 -0.25147 0.00000 0.00000 0.00000 -0.25147 0.00000 0.00000 -0.25147 0.00000 0.00000 0.00000 0.50295 0.00000 0.00000 0.50295 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73672 *10**21 V / m**2 V20 TOT/SRF= -4.10212 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36836 0.00000 0.00000 2.36836 0.00000 0.00000 0.00000 2.36836 0.00000 0.00000 2.36836 0.00000 0.00000 0.00000 -4.73672 0.00000 0.00000 -4.73672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.304 0.000 0.000 -694.304 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.345 0.000 0.000 -16.345 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390811E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390811E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060908E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060908E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544897E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544897E-02 :DEN : DENSITY INTEGRALS = -5974.758803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36821 -0.60052 -0.76769 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503848 -3.5503848 -3.5424067 -3.5424067 -3.5408799 :EIG00006: -3.5390701 -2.9737103 -2.9733426 -2.1787772 -2.1787248 :EIG00011: -2.1781903 -2.1780357 -2.1772572 -2.1772572 -2.1771251 :EIG00016: -2.1771251 -2.1761371 -2.1760997 -0.4963160 -0.3971150 :EIG00021: -0.0042554 0.0928912 0.1389697 0.1389697 0.1748627 :EIG00026: 0.2345978 0.2345978 0.2747921 0.2943023 0.3495120 :EIG00031: 0.3574067 0.3574067 0.3964599 0.4764372 0.5779820 :EIG00036: 0.5779820 0.6146006 0.7296822 0.7630612 0.8250510 :EIG00041: 0.8250510 0.8257863 0.9270737 1.0974778 1.1368291 :EIG00046: 1.1368291 1.1624522 1.2066322 1.2195380 1.2195380 :EIG00051: 1.3338687 1.3739595 1.5010061 1.5082269 1.5082269 :EIG00056: 1.6336748 1.6336748 1.6419818 1.7083210 1.7083210 :EIG00061: 1.7564313 1.7744782 1.8146297 1.9697810 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125113 0.178402 2.00000000 :BAN00025: 25 0.140750 0.207461 2.00000000 :BAN00026: 26 0.182030 0.245701 2.00000000 :BAN00027: 27 0.209308 0.252030 2.00000000 :BAN00028: 28 0.217551 0.298520 2.00000000 :BAN00029: 29 0.223725 0.316663 2.00000000 :BAN00030: 30 0.232033 0.349513 1.95520714 :BAN00031: 31 0.288417 0.367064 1.88903429 :BAN00032: 32 0.288502 0.371094 1.86199622 :BAN00033: 33 0.323936 0.460611 0.18063123 :BAN00034: 34 0.324686 0.484727 0.11313112 :BAN00035: 35 0.404356 0.577982 0.00000000 :BAN00036: 36 0.404380 0.578112 0.00000000 :BAN00037: 37 0.614601 0.792991 0.00000000 :BAN00038: 38 0.626731 0.816536 0.00000000 :BAN00039: 39 0.691334 0.863260 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43085 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3555 1.2640 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1562 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.543615 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0200 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6058 0.1385 0.0583 0.2462 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769445 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130922 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524731845 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443719700 Ry :2S 001: 2S -59.370434744 Ry :2PP001: 2P* -51.072404696 Ry :2P 001: 2P -50.155002118 Ry :3S 001: 3S -6.037959870 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.625 0.000 0.000 548.625 :1S 002: 1S -860.283083004 Ry :2S 002: 2S -108.415015942 Ry :2PP002: 2P* -96.771627512 Ry :2P 002: 2P -94.084335370 Ry :3S 002: 3S -13.171752455 Ry :3PP002: 3P* -9.260698874 Ry :3P 002: 3P -8.891642918 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962504 0.000000 14883.121759 14889.084264 :RTO002: 2 39.160870 0.000000 34991.584923 35030.745792 :RTO003: 3 13.991853 0.000000 0.000000 13.991853 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546792 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492202 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006921 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004888 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001050 :DIS : CHARGE DISTANCE ( 0.0006921 for atom 1 spin 1) 0.0004286 :BIG check (qbig,qrms,qtot) 0.231D-03 0.349D-03 0.429D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.194D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.413D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.666D+00 :INFO : Block 3 0.898D+00 :INFO : Block 4 0.186D+01 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 0.9749 Expected 0.1537 Next 0.1421 All 0.9749 :INFO : Bounds 0.554D-01 0.200D+00 0.704D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 3.473 RED 0.975 PRED 0.154 NEXT 0.142 :INFO : DMIXM and Projections 0.554D-01 0.142D+00 :DIRP : |BROYD|= 0.318D-03 |PRATT|= 0.106D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.119D-02 |PRATT|= 0.362D-03 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534507 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.679 0.000 0.000 -145.679 partial forces :FOR003: 3.ATOM 16.345 0.000 0.000 -16.345 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.679 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.345 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.679000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.345000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE246:246. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50507 *10**21 V / m**2 V20 TOT/SRF= 0.43740 -0.00877 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25254 0.00000 0.00000 -0.25254 0.00000 0.00000 0.00000 -0.25254 0.00000 0.00000 -0.25254 0.00000 0.00000 0.00000 0.50507 0.00000 0.00000 0.50507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73989 *10**21 V / m**2 V20 TOT/SRF= -4.10487 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36994 0.00000 0.00000 2.36994 0.00000 0.00000 0.00000 2.36994 0.00000 0.00000 2.36994 0.00000 0.00000 0.00000 -4.73989 0.00000 0.00000 -4.73989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.899 0.000 0.000 -694.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.285 0.000 0.000 -16.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390511E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390511E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545163E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545163E-02 :DEN : DENSITY INTEGRALS = -5974.759640 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54080 -0.46611 v5,v5c,v5x -1.36827 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503940 -3.5503940 -3.5424157 -3.5424157 -3.5409033 :EIG00006: -3.5390935 -2.9736950 -2.9733273 -2.1787578 -2.1787054 :EIG00011: -2.1781709 -2.1780163 -2.1772378 -2.1772378 -2.1771056 :EIG00016: -2.1771056 -2.1761175 -2.1760802 -0.4963218 -0.3971111 :EIG00021: -0.0042573 0.0928702 0.1389508 0.1389508 0.1748388 :EIG00026: 0.2345871 0.2345871 0.2747804 0.2942808 0.3494965 :EIG00031: 0.3573911 0.3573911 0.3964473 0.4764469 0.5779872 :EIG00036: 0.5779872 0.6146000 0.7296703 0.7630604 0.8250532 :EIG00041: 0.8250532 0.8257847 0.9270776 1.0974990 1.1368279 :EIG00046: 1.1368279 1.1624616 1.2066468 1.2195447 1.2195447 :EIG00051: 1.3338789 1.3739562 1.5010036 1.5082363 1.5082363 :EIG00056: 1.6336794 1.6336794 1.6419521 1.7083108 1.7083108 :EIG00061: 1.7564380 1.7744649 1.8146335 1.9697991 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125097 0.178400 2.00000000 :BAN00025: 25 0.140743 0.207455 2.00000000 :BAN00026: 26 0.182020 0.245686 2.00000000 :BAN00027: 27 0.209284 0.252008 2.00000000 :BAN00028: 28 0.217529 0.298497 2.00000000 :BAN00029: 29 0.223697 0.316650 2.00000000 :BAN00030: 30 0.232018 0.349497 1.95519652 :BAN00031: 31 0.288393 0.367047 1.88905478 :BAN00032: 32 0.288479 0.371077 1.86203044 :BAN00033: 33 0.323913 0.460609 0.18060324 :BAN00034: 34 0.324664 0.484730 0.11311503 :BAN00035: 35 0.404347 0.577987 0.00000000 :BAN00036: 36 0.404370 0.578117 0.00000000 :BAN00037: 37 0.614600 0.792997 0.00000000 :BAN00038: 38 0.626742 0.816530 0.00000000 :BAN00039: 39 0.691336 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2268 0.0302 2.1447 4.3349 0.0000 1.3555 1.2640 1.2165 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1563 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.538986 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1385 0.0583 0.2461 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769510 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130927 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524801229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443702448 Ry :2S 001: 2S -59.370412099 Ry :2PP001: 2P* -51.072382048 Ry :2P 001: 2P -50.154979484 Ry :3S 001: 3S -6.037971004 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.890 0.000 0.000 548.890 :1S 002: 1S -860.283074939 Ry :2S 002: 2S -108.415007373 Ry :2PP002: 2P* -96.771619363 Ry :2P 002: 2P -94.084327169 Ry :3S 002: 3S -13.171732747 Ry :3PP002: 3P* -9.260679141 Ry :3P 002: 3P -8.891622994 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962893 0.000000 14883.120573 14889.083467 :RTO002: 2 39.160543 0.000000 34991.584302 35030.744845 :RTO003: 3 13.991796 0.000000 0.000000 13.991796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548700 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491290 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534507 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000628 :DIS : CHARGE DISTANCE ( 0.0004590 for atom 1 spin 1) 0.0002907 :BIG check (qbig,qrms,qtot) 0.153D-03 0.237D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.284D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.679D+00 :INFO : Block 3 0.875D+00 :INFO : Block 4 0.185D+01 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.7038 Expected 0.1421 Next 0.2023 All 0.6917 :INFO : Bounds 0.801D-01 0.200D+00 0.494D+00 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 3.348 RED 0.704 PRED 0.142 NEXT 0.202 :INFO : DMIXM and Projections 0.801D-01 0.202D+00 :DIRP : |BROYD|= 0.821D-04 |PRATT|= 0.107D-03 ANGLE= 22.7 DEGREES :DIRB : |BROYD|= 0.339D-03 |PRATT|= 0.361D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487559 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.009 0.000 0.000 -146.009 partial forces :FOR003: 3.ATOM 16.285 0.000 0.000 -16.285 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.009 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.285 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.285000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE247:247. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.50571 *10**21 V / m**2 V20 TOT/SRF= 0.43796 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25285 0.00000 0.00000 -0.25285 0.00000 0.00000 0.00000 -0.25285 0.00000 0.00000 -0.25285 0.00000 0.00000 0.00000 0.50571 0.00000 0.00000 0.50571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74014 *10**21 V / m**2 V20 TOT/SRF= -4.10508 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37007 0.00000 0.00000 2.37007 0.00000 0.00000 0.00000 2.37007 0.00000 0.00000 2.37007 0.00000 0.00000 0.00000 -4.74014 0.00000 0.00000 -4.74014 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.012 0.000 0.000 -695.012 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.272 0.000 0.000 -16.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059692E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059692E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545200E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545200E-02 :DEN : DENSITY INTEGRALS = -5974.760260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46611 v5,v5c,v5x -1.36828 -0.60060 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503950 -3.5503950 -3.5424166 -3.5424166 -3.5409088 :EIG00006: -3.5390990 -2.9736918 -2.9733241 -2.1787484 -2.1786960 :EIG00011: -2.1781615 -2.1780069 -2.1772285 -2.1772285 -2.1770963 :EIG00016: -2.1770963 -2.1761083 -2.1760709 -0.4963223 -0.3971090 :EIG00021: -0.0042575 0.0928658 0.1389468 0.1389468 0.1748340 :EIG00026: 0.2345852 0.2345852 0.2747776 0.2942758 0.3494938 :EIG00031: 0.3573877 0.3573877 0.3964455 0.4764497 0.5779893 :EIG00036: 0.5779893 0.6146003 0.7296681 0.7630603 0.8250538 :EIG00041: 0.8250538 0.8257844 0.9270787 1.0975039 1.1368275 :EIG00046: 1.1368275 1.1624636 1.2066506 1.2195467 1.2195467 :EIG00051: 1.3338818 1.3739560 1.5010034 1.5082390 1.5082390 :EIG00056: 1.6336805 1.6336805 1.6419451 1.7083083 1.7083083 :EIG00061: 1.7564396 1.7744617 1.8146347 1.9698034 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125094 0.178400 2.00000000 :BAN00025: 25 0.140741 0.207454 2.00000000 :BAN00026: 26 0.182018 0.245683 2.00000000 :BAN00027: 27 0.209279 0.252003 2.00000000 :BAN00028: 28 0.217524 0.298492 2.00000000 :BAN00029: 29 0.223691 0.316647 2.00000000 :BAN00030: 30 0.232014 0.349495 1.95519518 :BAN00031: 31 0.288387 0.367044 1.88905625 :BAN00032: 32 0.288474 0.371073 1.86203821 :BAN00033: 33 0.323909 0.460608 0.18059863 :BAN00034: 34 0.324659 0.484731 0.11311173 :BAN00035: 35 0.404345 0.577989 0.00000000 :BAN00036: 36 0.404369 0.578119 0.00000000 :BAN00037: 37 0.614600 0.792998 0.00000000 :BAN00038: 38 0.626745 0.816529 0.00000000 :BAN00039: 39 0.691337 0.863247 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2268 0.0302 2.1447 4.3349 0.0000 1.3555 1.2640 1.2164 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1564 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.537562 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849817 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6057 0.1384 0.0583 0.2461 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.769555 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619236 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130929 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524699093 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443695426 Ry :2S 001: 2S -59.370404238 Ry :2PP001: 2P* -51.072374110 Ry :2P 001: 2P -50.154971557 Ry :3S 001: 3S -6.037972729 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.937 0.000 0.000 548.937 :1S 002: 1S -860.283063813 Ry :2S 002: 2S -108.414997297 Ry :2PP002: 2P* -96.771609166 Ry :2P 002: 2P -94.084316988 Ry :3S 002: 3S -13.171723081 Ry :3PP002: 3P* -9.260669503 Ry :3P 002: 3P -8.891613371 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962995 0.000000 14883.120355 14889.083350 :RTO002: 2 39.160416 0.000000 34991.584148 35030.744564 :RTO003: 3 13.991784 0.000000 0.000000 13.991784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491035 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192360 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487559 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003989 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003123 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000543 :DIS : CHARGE DISTANCE ( 0.0003989 for atom 1 spin 1) 0.0002552 :BIG check (qbig,qrms,qtot) 0.133D-03 0.208D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.249D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.695D+00 :INFO : Block 3 0.841D+00 :INFO : Block 4 0.186D+01 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.8851 Expected 0.2023 Next 0.1740 All 0.8779 :INFO : Bounds 0.912D-01 0.200D+00 0.575D+00 0.912D-01 :DIRM : MEMORY 8/8 RESCALE 3.325 RED 0.885 PRED 0.202 NEXT 0.174 :INFO : DMIXM and Projections 0.912D-01 0.174D+00 :DIRP : |BROYD|= 0.549D-03 |PRATT|= 0.108D-03 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.220D-02 |PRATT|= 0.361D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488773 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270798 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.075 0.000 0.000 -146.075 partial forces :FOR003: 3.ATOM 16.272 0.000 0.000 -16.272 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.075 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.272 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.272000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE248:248. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.51023 *10**21 V / m**2 V20 TOT/SRF= 0.44187 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25512 0.00000 0.00000 -0.25512 0.00000 0.00000 0.00000 -0.25512 0.00000 0.00000 -0.25512 0.00000 0.00000 0.00000 0.51023 0.00000 0.00000 0.51023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74118 *10**21 V / m**2 V20 TOT/SRF= -4.10598 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37059 0.00000 0.00000 2.37059 0.00000 0.00000 0.00000 2.37059 0.00000 0.00000 2.37059 0.00000 0.00000 0.00000 -4.74118 0.00000 0.00000 -4.74118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11036 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11036 0.00000 0.00000 -0.11036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.778 0.000 0.000 -695.778 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.187 0.000 0.000 -16.187 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389689E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389689E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545390E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545390E-02 :DEN : DENSITY INTEGRALS = -5974.764664 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54089 -0.46612 v5,v5c,v5x -1.36836 -0.60071 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504066 -3.5504066 -3.5424277 -3.5424277 -3.5409525 :EIG00006: -3.5391427 -2.9736694 -2.9733017 -2.1786781 -2.1786256 :EIG00011: -2.1780911 -2.1779365 -2.1771592 -2.1771592 -2.1770270 :EIG00016: -2.1770270 -2.1760391 -2.1760017 -0.4963244 -0.3970934 :EIG00021: -0.0042593 0.0928345 0.1389174 0.1389174 0.1747983 :EIG00026: 0.2345714 0.2345714 0.2747554 0.2942372 0.3494721 :EIG00031: 0.3573621 0.3573621 0.3964291 0.4764692 0.5780024 :EIG00036: 0.5780024 0.6146030 0.7296528 0.7630584 0.8250577 :EIG00041: 0.8250577 0.8257828 0.9270861 1.0975364 1.1368254 :EIG00046: 1.1368254 1.1624760 1.2066769 1.2195608 1.2195608 :EIG00051: 1.3339019 1.3739551 1.5010026 1.5082575 1.5082575 :EIG00056: 1.6336875 1.6336875 1.6418980 1.7082908 1.7082908 :EIG00061: 1.7564497 1.7744398 1.8146419 1.9698322 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125071 0.178403 2.00000000 :BAN00025: 25 0.140732 0.207445 2.00000000 :BAN00026: 26 0.182005 0.245663 2.00000000 :BAN00027: 27 0.209242 0.251968 2.00000000 :BAN00028: 28 0.217488 0.298452 2.00000000 :BAN00029: 29 0.223644 0.316624 2.00000000 :BAN00030: 30 0.231991 0.349473 1.95518322 :BAN00031: 31 0.288346 0.367017 1.88907057 :BAN00032: 32 0.288436 0.371045 1.86209337 :BAN00033: 33 0.323870 0.460606 0.18056749 :BAN00034: 34 0.324622 0.484738 0.11308534 :BAN00035: 35 0.404328 0.578002 0.00000000 :BAN00036: 36 0.404352 0.578133 0.00000000 :BAN00037: 37 0.614603 0.793008 0.00000000 :BAN00038: 38 0.626765 0.816523 0.00000000 :BAN00039: 39 0.691342 0.863231 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43080 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2271 0.0302 2.1447 4.3349 0.0000 1.3556 1.2640 1.2164 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.527344 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6055 0.1384 0.0583 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.769836 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619172 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130940 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523987331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5269769025 = 26.163513871 sum_i Sigma_oo(i)*n(i)/2= 81.8049150225 *n/2= 81.8303642483 :EORB -0.632586327532 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443653971 Ry :2S 001: 2S -59.370358882 Ry :2PP001: 2P* -51.072328070 Ry :2P 001: 2P -50.154925601 Ry :3S 001: 3S -6.037990180 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.267 0.000 0.000 549.267 :1S 002: 1S -860.282975404 Ry :2S 002: 2S -108.414917567 Ry :2PP002: 2P* -96.771528293 Ry :2P 002: 2P -94.084236271 Ry :3S 002: 3S -13.171650858 Ry :3PP002: 3P* -9.260597520 Ry :3P 002: 3P -8.891541577 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963683 0.000000 14883.119112 14889.082795 :RTO002: 2 39.159478 0.000000 34991.583143 35030.742621 :RTO003: 3 13.991699 0.000000 0.000000 13.991699 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489153 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191720 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488773 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000395 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0000510 for atom 1 spin 1) 0.0000331 :BIG check (qbig,qrms,qtot) 0.170D-04 0.266D-04 0.331D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.306D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.401D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.695D+00 :INFO : Block 3 0.850D+00 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.2077 Expected 0.1740 Next 0.9595 All 0.1697 :INFO : Bounds 0.182D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.219 RED 0.208 PRED 0.174 NEXT 0.959 :INFO : DMIXM and Projections 0.104D+00 0.959D+00 :DIRP : |BROYD|= 0.329D-04 |PRATT|= 0.293D-04 ANGLE= 22.9 DEGREES :DIRB : |BROYD|= 0.817D-04 |PRATT|= 0.698D-04 ANGLE= 33.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533670 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.511 0.000 0.000 -146.511 partial forces :FOR003: 3.ATOM 16.187 0.000 0.000 -16.187 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.511 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.187 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.511000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.187000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE249:249. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34406E+00 :EFG001: EFG = 0.51006 *10**21 V / m**2 V20 TOT/SRF= 0.44172 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25503 0.00000 0.00000 -0.25503 0.00000 0.00000 0.00000 -0.25503 0.00000 0.00000 -0.25503 0.00000 0.00000 0.00000 0.51006 0.00000 0.00000 0.51006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74077 *10**21 V / m**2 V20 TOT/SRF= -4.10562 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37038 0.00000 0.00000 2.37038 0.00000 0.00000 0.00000 2.37038 0.00000 0.00000 2.37038 0.00000 0.00000 0.00000 -4.74077 0.00000 0.00000 -4.74077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09557 -0.00664 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 0.05518 0.00000 0.00000 0.05518 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.685 0.000 0.000 -695.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.197 0.000 0.000 -16.197 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058559E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545376E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545376E-02 :DEN : DENSITY INTEGRALS = -5974.764929 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54089 -0.60071 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07477 0.54089 -0.46612 v5,v5c,v5x -1.36836 -0.60071 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504059 -3.5504059 -3.5424270 -3.5424270 -3.5409536 :EIG00006: -3.5391437 -2.9736706 -2.9733030 -2.1786734 -2.1786210 :EIG00011: -2.1780865 -2.1779319 -2.1771548 -2.1771548 -2.1770226 :EIG00016: -2.1770226 -2.1760347 -2.1759974 -0.4963229 -0.3970919 :EIG00021: -0.0042593 0.0928357 0.1389181 0.1389181 0.1747996 :EIG00026: 0.2345723 0.2345723 0.2747548 0.2942369 0.3494732 :EIG00031: 0.3573622 0.3573622 0.3964301 0.4764692 0.5780027 :EIG00036: 0.5780027 0.6146035 0.7296538 0.7630580 0.8250573 :EIG00041: 0.8250573 0.8257829 0.9270857 1.0975346 1.1368251 :EIG00046: 1.1368251 1.1624751 1.2066764 1.2195609 1.2195609 :EIG00051: 1.3339018 1.3739558 1.5010028 1.5082573 1.5082573 :EIG00056: 1.6336868 1.6336868 1.6418992 1.7082906 1.7082906 :EIG00061: 1.7564490 1.7744400 1.8146415 1.9698309 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125072 0.178403 2.00000000 :BAN00025: 25 0.140732 0.207444 2.00000000 :BAN00026: 26 0.182006 0.245664 2.00000000 :BAN00027: 27 0.209243 0.251969 2.00000000 :BAN00028: 28 0.217488 0.298451 2.00000000 :BAN00029: 29 0.223644 0.316623 2.00000000 :BAN00030: 30 0.231991 0.349474 1.95518505 :BAN00031: 31 0.288346 0.367017 1.88906476 :BAN00032: 32 0.288436 0.371046 1.86209189 :BAN00033: 33 0.323870 0.460606 0.18057229 :BAN00034: 34 0.324622 0.484739 0.11308602 :BAN00035: 35 0.404328 0.578003 0.00000000 :BAN00036: 36 0.404352 0.578133 0.00000000 :BAN00037: 37 0.614603 0.793008 0.00000000 :BAN00038: 38 0.626765 0.816524 0.00000000 :BAN00039: 39 0.691341 0.863232 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2282 0.0302 2.1445 4.3350 0.0000 1.3567 1.2643 1.2153 2.3919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1577 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.497030 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6048 0.1383 0.0584 0.2456 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774207 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619008 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1990 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131292 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527749161 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443656719 Ry :2S 001: 2S -59.370361101 Ry :2PP001: 2P* -51.072330400 Ry :2P 001: 2P -50.154927922 Ry :3S 001: 3S -6.037990151 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.216 0.000 0.000 549.216 :1S 002: 1S -860.282968334 Ry :2S 002: 2S -108.414911103 Ry :2PP002: 2P* -96.771521713 Ry :2P 002: 2P -94.084229705 Ry :3S 002: 3S -13.171646176 Ry :3PP002: 3P* -9.260592861 Ry :3P 002: 3P -8.891536954 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963528 0.000000 14883.119630 14889.083158 :RTO002: 2 39.154582 0.000000 34991.583201 35030.737783 :RTO003: 3 13.991680 0.000000 0.000000 13.991680 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482515 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190077 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533670 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488844 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011679 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005650 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001591 :DIS : CHARGE DISTANCE ( 0.0011679 for atom 1 spin 1) 0.0006307 :BIG check (qbig,qrms,qtot) 0.389D-03 0.534D-03 0.631D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88592 DISTAN 0.261D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.665D-02 % :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.689D+00 :INFO : Block 3 0.860D+00 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.325D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 13.1940 Expected 0.9595 Next 0.0587 All 15.4619 :INFO : Bounds 0.521D-01 0.200D+00 0.170D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.248 RED 13.194 PRED 0.959 NEXT 0.059 :INFO : DMIXM and Projections 0.521D-01 0.587D-01 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.126D-03 ANGLE= 155.1 DEGREES :DIRB : |BROYD|= 0.483D-03 |PRATT|= 0.540D-03 ANGLE= 151.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552347 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489043 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.469 0.000 0.000 -146.469 partial forces :FOR003: 3.ATOM 16.197 0.000 0.000 -16.197 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 -146.469 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.197 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 -146.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.197000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE250:250. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34404E+00 :EFG001: EFG = 0.51083 *10**21 V / m**2 V20 TOT/SRF= 0.44239 -0.00892 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25542 0.00000 0.00000 -0.25542 0.00000 0.00000 0.00000 -0.25542 0.00000 0.00000 -0.25542 0.00000 0.00000 0.00000 0.51083 0.00000 0.00000 0.51083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74183 *10**21 V / m**2 V20 TOT/SRF= -4.10655 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37092 0.00000 0.00000 2.37092 0.00000 0.00000 0.00000 2.37092 0.00000 0.00000 2.37092 0.00000 0.00000 0.00000 -4.74183 0.00000 0.00000 -4.74183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51437E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.954 0.000 0.000 -695.954 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.168 0.000 0.000 -16.168 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389476E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389476E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058180E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058180E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545467E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545467E-02 :DEN : DENSITY INTEGRALS = -5974.765563 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54091 -0.60073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07479 0.54091 -0.46612 v5,v5c,v5x -1.36838 -0.60073 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504080 -3.5504080 -3.5424290 -3.5424290 -3.5409604 :EIG00006: -3.5391506 -2.9736642 -2.9732966 -2.1786641 -2.1786117 :EIG00011: -2.1780771 -2.1779225 -2.1771454 -2.1771454 -2.1770132 :EIG00016: -2.1770132 -2.1760253 -2.1759879 -0.4963250 -0.3970901 :EIG00021: -0.0042594 0.0928278 0.1389114 0.1389114 0.1747910 :EIG00026: 0.2345687 0.2345687 0.2747517 0.2942299 0.3494682 :EIG00031: 0.3573571 0.3573571 0.3964264 0.4764738 0.5780058 :EIG00036: 0.5780058 0.6146036 0.7296496 0.7630585 0.8250588 :EIG00041: 0.8250588 0.8257827 0.9270880 1.0975441 1.1368250 :EIG00046: 1.1368250 1.1624796 1.2066831 1.2195641 1.2195641 :EIG00051: 1.3339066 1.3739547 1.5010024 1.5082618 1.5082618 :EIG00056: 1.6336893 1.6336893 1.6418873 1.7082871 1.7082871 :EIG00061: 1.7564525 1.7744350 1.8146439 1.9698391 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178403 2.00000000 :BAN00025: 25 0.140730 0.207443 2.00000000 :BAN00026: 26 0.182002 0.245659 2.00000000 :BAN00027: 27 0.209235 0.251961 2.00000000 :BAN00028: 28 0.217481 0.298444 2.00000000 :BAN00029: 29 0.223634 0.316619 2.00000000 :BAN00030: 30 0.231986 0.349469 1.95518090 :BAN00031: 31 0.288338 0.367012 1.88907366 :BAN00032: 32 0.288428 0.371040 1.86210554 :BAN00033: 33 0.323863 0.460607 0.18055968 :BAN00034: 34 0.324615 0.484740 0.11308022 :BAN00035: 35 0.404326 0.578006 0.00000000 :BAN00036: 36 0.404350 0.578136 0.00000000 :BAN00037: 37 0.614604 0.793011 0.00000000 :BAN00038: 38 0.626770 0.816522 0.00000000 :BAN00039: 39 0.691343 0.863228 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2282 0.0302 2.1446 4.3350 0.0000 1.3567 1.2644 1.2153 2.3919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.495462 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1095 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1236 1.6048 0.1383 0.0584 0.2456 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774225 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618991 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1990 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131294 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527697572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443644273 Ry :2S 001: 2S -59.370347267 Ry :2PP001: 2P* -51.072316424 Ry :2P 001: 2P -50.154913965 Ry :3S 001: 3S -6.037992547 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.340 0.000 0.000 549.340 :1S 002: 1S -860.282960330 Ry :2S 002: 2S -108.414903669 Ry :2PP002: 2P* -96.771514292 Ry :2P 002: 2P -94.084222284 Ry :3S 002: 3S -13.171636551 Ry :3PP002: 3P* -9.260583248 Ry :3P 002: 3P -8.891527309 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963691 0.000000 14883.118754 14889.082445 :RTO002: 2 39.154463 0.000000 34991.582776 35030.737238 :RTO003: 3 13.991657 0.000000 0.000000 13.991657 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499045 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562892 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6189909 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552347 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489043 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012668 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006145 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001745 :DIS : CHARGE DISTANCE ( 0.0012668 for atom 1 spin 1) 0.0006853 :BIG check (qbig,qrms,qtot) 0.422D-03 0.579D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.283D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.719D-02 % :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.684D+00 :INFO : Block 3 0.871D+00 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 1.0822 Expected 0.0587 Next 0.0380 All 1.0806 :INFO : Bounds 0.482D-01 0.200D+00 0.263D+01 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 3.278 RED 1.082 PRED 0.059 NEXT 0.038 :INFO : DMIXM and Projections 0.482D-01 0.380D-01 :DIRP : |BROYD|= 0.245D-03 |PRATT|= 0.128D-03 ANGLE= 26.0 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.540D-03 ANGLE= 28.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552797 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265660 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.614 0.000 0.000 -146.614 partial forces :FOR003: 3.ATOM 16.168 0.000 0.000 -16.168 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.614 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.168 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.614000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.168000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE251:251. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34410E+00 :EFG001: EFG = 0.50810 *10**21 V / m**2 V20 TOT/SRF= 0.44003 -0.00886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25405 0.00000 0.00000 -0.25405 0.00000 0.00000 0.00000 -0.25405 0.00000 0.00000 -0.25405 0.00000 0.00000 0.00000 0.50810 0.00000 0.00000 0.50810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14710E+00 :EFG002: EFG = -4.74013 *10**21 V / m**2 V20 TOT/SRF= -4.10508 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37007 0.00000 0.00000 2.37007 0.00000 0.00000 0.00000 2.37007 0.00000 0.00000 2.37007 0.00000 0.00000 0.00000 -4.74013 0.00000 0.00000 -4.74013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11039 *10**21 V / m**2 V20 TOT/SRF= -0.09560 -0.00666 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 -0.11039 0.00000 0.00000 -0.11039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.319 0.000 0.000 -695.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.243 0.000 0.000 -16.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058966E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058966E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545333E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545333E-02 :DEN : DENSITY INTEGRALS = -5974.763879 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54085 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54085 -0.46611 v5,v5c,v5x -1.36833 -0.60067 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504065 -3.5504065 -3.5424278 -3.5424278 -3.5409452 :EIG00006: -3.5391354 -2.9736787 -2.9733110 -2.1786852 -2.1786328 :EIG00011: -2.1780982 -2.1779436 -2.1771665 -2.1771665 -2.1770343 :EIG00016: -2.1770343 -2.1760465 -2.1760091 -0.4963188 -0.3970931 :EIG00021: -0.0042589 0.0928453 0.1389268 0.1389268 0.1748088 :EIG00026: 0.2345775 0.2345775 0.2747586 0.2942459 0.3494769 :EIG00031: 0.3573683 0.3573683 0.3964317 0.4764635 0.5779986 :EIG00036: 0.5779986 0.6146042 0.7296588 0.7630578 0.8250555 :EIG00041: 0.8250555 0.8257843 0.9270831 1.0975220 1.1368259 :EIG00046: 1.1368259 1.1624699 1.2066683 1.2195572 1.2195572 :EIG00051: 1.3338958 1.3739582 1.5010034 1.5082514 1.5082514 :EIG00056: 1.6336839 1.6336839 1.6419156 1.7082955 1.7082955 :EIG00061: 1.7564453 1.7744478 1.8146378 1.9698202 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125079 0.178405 2.00000000 :BAN00025: 25 0.140736 0.207446 2.00000000 :BAN00026: 26 0.182010 0.245671 2.00000000 :BAN00027: 27 0.209253 0.251977 2.00000000 :BAN00028: 28 0.217497 0.298461 2.00000000 :BAN00029: 29 0.223657 0.316628 2.00000000 :BAN00030: 30 0.231999 0.349478 1.95518451 :BAN00031: 31 0.288356 0.367024 1.88906105 :BAN00032: 32 0.288445 0.371053 1.86207269 :BAN00033: 33 0.323879 0.460606 0.18057895 :BAN00034: 34 0.324630 0.484736 0.11308934 :BAN00035: 35 0.404330 0.577999 0.00000000 :BAN00036: 36 0.404354 0.578129 0.00000000 :BAN00037: 37 0.614604 0.793005 0.00000000 :BAN00038: 38 0.626758 0.816526 0.00000000 :BAN00039: 39 0.691338 0.863237 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156950 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2281 0.0302 2.1445 4.3350 0.0000 1.3566 1.2644 1.2153 2.3918 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1577 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.499886 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849003 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5592 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6049 0.1383 0.0584 0.2456 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774178 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619029 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1990 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131288 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527839506 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443682025 Ry :2S 001: 2S -59.370386607 Ry :2PP001: 2P* -51.072356364 Ry :2P 001: 2P -50.154953839 Ry :3S 001: 3S -6.037989640 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.042 0.000 0.000 549.042 :1S 002: 1S -860.282981526 Ry :2S 002: 2S -108.414922505 Ry :2PP002: 2P* -96.771533294 Ry :2P 002: 2P -94.084241258 Ry :3S 002: 3S -13.171658323 Ry :3PP002: 3P* -9.260604979 Ry :3P 002: 3P -8.891549079 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963309 0.000000 14883.120830 14889.084139 :RTO002: 2 39.154708 0.000000 34991.583393 35030.738102 :RTO003: 3 13.991707 0.000000 0.000000 13.991707 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1561418 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482899 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190287 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552797 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001386 :DIS : CHARGE DISTANCE ( 0.0010306 for atom 1 spin 1) 0.0005596 :BIG check (qbig,qrms,qtot) 0.344D-03 0.473D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.236D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.588D-02 % :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.679D+00 :INFO : Block 3 0.881D+00 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.8249 Expected 0.0380 Next 0.0383 All 0.8190 :INFO : Bounds 0.589D-01 0.200D+00 0.261D+01 0.589D-01 :DIRM : MEMORY 8/8 RESCALE 3.309 RED 0.825 PRED 0.038 NEXT 0.038 :INFO : DMIXM and Projections 0.589D-01 0.383D-01 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.131D-03 ANGLE= 28.7 DEGREES :DIRB : |BROYD|= 0.887D-03 |PRATT|= 0.541D-03 ANGLE= 29.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553121 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191743 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265630 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.277 0.000 0.000 -146.277 partial forces :FOR003: 3.ATOM 16.243 0.000 0.000 -16.243 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.277 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.243 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.277000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.243000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE252:252. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50541 *10**21 V / m**2 V20 TOT/SRF= 0.43770 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25270 0.00000 0.00000 -0.25270 0.00000 0.00000 0.00000 -0.25270 0.00000 0.00000 -0.25270 0.00000 0.00000 0.00000 0.50541 0.00000 0.00000 0.50541 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74037 *10**21 V / m**2 V20 TOT/SRF= -4.10528 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37019 0.00000 0.00000 2.37019 0.00000 0.00000 0.00000 2.37019 0.00000 0.00000 2.37019 0.00000 0.00000 0.00000 -4.74037 0.00000 0.00000 -4.74037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.930 0.000 0.000 -694.930 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.292 0.000 0.000 -16.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059347E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059347E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545350E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545350E-02 :DEN : DENSITY INTEGRALS = -5974.762177 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36830 -0.60063 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504065 -3.5504065 -3.5424280 -3.5424280 -3.5409304 :EIG00006: -3.5391207 -2.9736879 -2.9733203 -2.1787069 -2.1786545 :EIG00011: -2.1781199 -2.1779653 -2.1771879 -2.1771879 -2.1770557 :EIG00016: -2.1770557 -2.1760678 -2.1760304 -0.4963151 -0.3970961 :EIG00021: -0.0042579 0.0928570 0.1389386 0.1389386 0.1748203 :EIG00026: 0.2345840 0.2345840 0.2747659 0.2942598 0.3494817 :EIG00031: 0.3573774 0.3573774 0.3964340 0.4764563 0.5779936 :EIG00036: 0.5779936 0.6146049 0.7296647 0.7630588 0.8250536 :EIG00041: 0.8250536 0.8257866 0.9270804 1.0975077 1.1368273 :EIG00046: 1.1368273 1.1624651 1.2066586 1.2195526 1.2195526 :EIG00051: 1.3338882 1.3739605 1.5010038 1.5082442 1.5082442 :EIG00056: 1.6336810 1.6336810 1.6419361 1.7083025 1.7083025 :EIG00061: 1.7564418 1.7744582 1.8146338 1.9698079 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178405 2.00000000 :BAN00025: 25 0.140740 0.207449 2.00000000 :BAN00026: 26 0.182016 0.245680 2.00000000 :BAN00027: 27 0.209265 0.251989 2.00000000 :BAN00028: 28 0.217510 0.298475 2.00000000 :BAN00029: 29 0.223675 0.316637 2.00000000 :BAN00030: 30 0.232009 0.349482 1.95518325 :BAN00031: 31 0.288370 0.367034 1.88906646 :BAN00032: 32 0.288458 0.371064 1.86205162 :BAN00033: 33 0.323892 0.460606 0.18058379 :BAN00034: 34 0.324643 0.484733 0.11309527 :BAN00035: 35 0.404334 0.577994 0.00000000 :BAN00036: 36 0.404358 0.578124 0.00000000 :BAN00037: 37 0.614605 0.793002 0.00000000 :BAN00038: 38 0.626750 0.816529 0.00000000 :BAN00039: 39 0.691336 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156840 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2281 0.0302 2.1445 4.3349 0.0000 1.3566 1.2644 1.2153 2.3918 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1576 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.504506 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849062 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5592 1.0569 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6049 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774099 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619054 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1990 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131284 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528050642 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443711314 Ry :2S 001: 2S -59.370415643 Ry :2PP001: 2P* -51.072386006 Ry :2P 001: 2P -50.154983419 Ry :3S 001: 3S -6.037986973 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.859 0.000 0.000 548.859 :1S 002: 1S -860.283011063 Ry :2S 002: 2S -108.414948193 Ry :2PP002: 2P* -96.771559515 Ry :2P 002: 2P -94.084267406 Ry :3S 002: 3S -13.171680692 Ry :3PP002: 3P* -9.260627265 Ry :3P 002: 3P -8.891571293 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963029 0.000000 14883.121816 14889.084845 :RTO002: 2 39.154958 0.000000 34991.583402 35030.738360 :RTO003: 3 13.991739 0.000000 0.000000 13.991739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560317 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190543 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553121 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191743 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008611 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004259 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001136 :DIS : CHARGE DISTANCE ( 0.0008611 for atom 1 spin 1) 0.0004669 :BIG check (qbig,qrms,qtot) 0.287D-03 0.395D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.201D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.489D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.674D+00 :INFO : Block 3 0.891D+00 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.334D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 0.8421 Expected 0.0383 Next 0.0412 All 0.8332 :INFO : Bounds 0.707D-01 0.200D+00 0.242D+01 0.707D-01 :DIRM : MEMORY 8/8 RESCALE 3.339 RED 0.842 PRED 0.038 NEXT 0.041 :INFO : DMIXM and Projections 0.707D-01 0.412D-01 :DIRP : |BROYD|= 0.314D-04 |PRATT|= 0.135D-03 ANGLE= 46.0 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.541D-03 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265608 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.071 0.000 0.000 -146.071 partial forces :FOR003: 3.ATOM 16.292 0.000 0.000 -16.292 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 -146.071 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.292 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 -146.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.292000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE253:253. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50499 *10**21 V / m**2 V20 TOT/SRF= 0.43734 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25250 0.00000 0.00000 -0.25250 0.00000 0.00000 0.00000 -0.25250 0.00000 0.00000 -0.25250 0.00000 0.00000 0.00000 0.50499 0.00000 0.00000 0.50499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74093 *10**21 V / m**2 V20 TOT/SRF= -4.10577 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37047 0.00000 0.00000 2.37047 0.00000 0.00000 0.00000 2.37047 0.00000 0.00000 2.37047 0.00000 0.00000 0.00000 -4.74093 0.00000 0.00000 -4.74093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.857 0.000 0.000 -694.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389463E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389463E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059336E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059336E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545405E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545405E-02 :DEN : DENSITY INTEGRALS = -5974.761909 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46611 v5,v5c,v5x -1.36829 -0.60062 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504062 -3.5504062 -3.5424277 -3.5424277 -3.5409266 :EIG00006: -3.5391168 -2.9736895 -2.9733218 -2.1787105 -2.1786580 :EIG00011: -2.1781235 -2.1779689 -2.1771913 -2.1771913 -2.1770591 :EIG00016: -2.1770591 -2.1760711 -2.1760337 -0.4963141 -0.3970962 :EIG00021: -0.0042577 0.0928590 0.1389413 0.1389413 0.1748223 :EIG00026: 0.2345856 0.2345856 0.2747680 0.2942633 0.3494826 :EIG00031: 0.3573796 0.3573796 0.3964345 0.4764554 0.5779934 :EIG00036: 0.5779934 0.6146054 0.7296659 0.7630596 0.8250533 :EIG00041: 0.8250533 0.8257876 0.9270801 1.0975053 1.1368278 :EIG00046: 1.1368278 1.1624648 1.2066574 1.2195521 1.2195521 :EIG00051: 1.3338872 1.3739613 1.5010038 1.5082430 1.5082430 :EIG00056: 1.6336805 1.6336805 1.6419398 1.7083040 1.7083040 :EIG00061: 1.7564417 1.7744604 1.8146333 1.9698058 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178406 2.00000000 :BAN00025: 25 0.140742 0.207450 2.00000000 :BAN00026: 26 0.182017 0.245682 2.00000000 :BAN00027: 27 0.209267 0.251991 2.00000000 :BAN00028: 28 0.217513 0.298478 2.00000000 :BAN00029: 29 0.223679 0.316639 2.00000000 :BAN00030: 30 0.232011 0.349483 1.95518417 :BAN00031: 31 0.288373 0.367037 1.88907695 :BAN00032: 32 0.288461 0.371066 1.86205343 :BAN00033: 33 0.323895 0.460606 0.18058689 :BAN00034: 34 0.324646 0.484733 0.11309855 :BAN00035: 35 0.404335 0.577993 0.00000000 :BAN00036: 36 0.404359 0.578124 0.00000000 :BAN00037: 37 0.614605 0.793002 0.00000000 :BAN00038: 38 0.626749 0.816530 0.00000000 :BAN00039: 39 0.691336 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2281 0.0302 2.1445 4.3349 0.0000 1.3566 1.2644 1.2153 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1576 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.505630 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5592 1.0569 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774084 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619059 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131283 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528062435 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443715976 Ry :2S 001: 2S -59.370419938 Ry :2PP001: 2P* -51.072390438 Ry :2P 001: 2P -50.154987839 Ry :3S 001: 3S -6.037985845 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.819 0.000 0.000 548.819 :1S 002: 1S -860.283017236 Ry :2S 002: 2S -108.414953367 Ry :2PP002: 2P* -96.771564853 Ry :2P 002: 2P -94.084272721 Ry :3S 002: 3S -13.171684349 Ry :3PP002: 3P* -9.260630902 Ry :3P 002: 3P -8.891574901 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962981 0.000000 14883.121948 14889.084929 :RTO002: 2 39.154990 0.000000 34991.583247 35030.738237 :RTO003: 3 13.991744 0.000000 0.000000 13.991744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500426 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483584 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004133 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001089 :DIS : CHARGE DISTANCE ( 0.0008340 for atom 1 spin 1) 0.0004521 :BIG check (qbig,qrms,qtot) 0.278D-03 0.383D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.195D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.473D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.669D+00 :INFO : Block 3 0.903D+00 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.9701 Expected 0.0412 Next 0.0218 All 0.9673 :INFO : Bounds 0.731D-01 0.200D+00 0.458D+01 0.731D-01 :DIRM : MEMORY 8/8 RESCALE 3.361 RED 0.970 PRED 0.041 NEXT 0.022 :INFO : DMIXM and Projections 0.731D-01 0.218D-01 :DIRP : |BROYD|= 0.575D-04 |PRATT|= 0.137D-03 ANGLE= 78.7 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.541D-03 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553207 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265603 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.038 0.000 0.000 -146.038 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.038 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.038000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE254:254. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.50526 *10**21 V / m**2 V20 TOT/SRF= 0.43757 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25263 0.00000 0.00000 -0.25263 0.00000 0.00000 0.00000 -0.25263 0.00000 0.00000 -0.25263 0.00000 0.00000 0.00000 0.50526 0.00000 0.00000 0.50526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74238 *10**21 V / m**2 V20 TOT/SRF= -4.10702 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37119 0.00000 0.00000 2.37119 0.00000 0.00000 0.00000 2.37119 0.00000 0.00000 2.37119 0.00000 0.00000 0.00000 -4.74238 0.00000 0.00000 -4.74238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.697 0.000 0.000 -694.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.319 0.000 0.000 -16.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545571E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545571E-02 :DEN : DENSITY INTEGRALS = -5974.761960 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46610 v5,v5c,v5x -1.36829 -0.60062 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504059 -3.5504059 -3.5424275 -3.5424275 -3.5409215 :EIG00006: -3.5391117 -2.9736916 -2.9733239 -2.1787090 -2.1786566 :EIG00011: -2.1781220 -2.1779674 -2.1771895 -2.1771895 -2.1770574 :EIG00016: -2.1770574 -2.1760692 -2.1760318 -0.4963109 -0.3970940 :EIG00021: -0.0042574 0.0928616 0.1389457 0.1389457 0.1748245 :EIG00026: 0.2345890 0.2345890 0.2747708 0.2942680 0.3494836 :EIG00031: 0.3573828 0.3573828 0.3964349 0.4764549 0.5779942 :EIG00036: 0.5779942 0.6146071 0.7296681 0.7630608 0.8250524 :EIG00041: 0.8250524 0.8257899 0.9270799 1.0975012 1.1368287 :EIG00046: 1.1368287 1.1624648 1.2066567 1.2195523 1.2195523 :EIG00051: 1.3338865 1.3739636 1.5010035 1.5082415 1.5082415 :EIG00056: 1.6336796 1.6336796 1.6419448 1.7083061 1.7083061 :EIG00061: 1.7564420 1.7744639 1.8146323 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125093 0.178408 2.00000000 :BAN00025: 25 0.140744 0.207451 2.00000000 :BAN00026: 26 0.182020 0.245686 2.00000000 :BAN00027: 27 0.209270 0.251994 2.00000000 :BAN00028: 28 0.217517 0.298483 2.00000000 :BAN00029: 29 0.223684 0.316642 2.00000000 :BAN00030: 30 0.232014 0.349484 1.95518170 :BAN00031: 31 0.288377 0.367040 1.88908519 :BAN00032: 32 0.288464 0.371070 1.86204994 :BAN00033: 33 0.323899 0.460608 0.18058364 :BAN00034: 34 0.324650 0.484733 0.11309953 :BAN00035: 35 0.404336 0.577994 0.00000000 :BAN00036: 36 0.404360 0.578125 0.00000000 :BAN00037: 37 0.614607 0.793002 0.00000000 :BAN00038: 38 0.626747 0.816532 0.00000000 :BAN00039: 39 0.691336 0.863248 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156797 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2280 0.0302 2.1445 4.3349 0.0000 1.3566 1.2644 1.2153 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1576 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.507116 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849076 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5592 1.0569 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774071 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619068 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131284 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527937730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443722079 Ry :2S 001: 2S -59.370425461 Ry :2PP001: 2P* -51.072396140 Ry :2P 001: 2P -50.154993526 Ry :3S 001: 3S -6.037984419 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.716 0.000 0.000 548.716 :1S 002: 1S -860.283017098 Ry :2S 002: 2S -108.414952499 Ry :2PP002: 2P* -96.771564109 Ry :2P 002: 2P -94.084271959 Ry :3S 002: 3S -13.171682709 Ry :3PP002: 3P* -9.260629261 Ry :3P 002: 3P -8.891573252 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962925 0.000000 14883.122442 14889.085367 :RTO002: 2 39.154927 0.000000 34991.582799 35030.737726 :RTO003: 3 13.991752 0.000000 0.000000 13.991752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559895 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553207 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001027 :DIS : CHARGE DISTANCE ( 0.0008035 for atom 1 spin 1) 0.0004398 :BIG check (qbig,qrms,qtot) 0.268D-03 0.371D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.192D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.457D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.664D+00 :INFO : Block 3 0.915D+00 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 0.9735 Expected 0.0218 Next 0.0157 All 0.9670 :INFO : Bounds 0.755D-01 0.200D+00 0.637D+01 0.755D-01 :DIRM : MEMORY 8/8 RESCALE 3.382 RED 0.974 PRED 0.022 NEXT 0.016 :INFO : DMIXM and Projections 0.755D-01 0.157D-01 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.140D-03 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.377D-03 |PRATT|= 0.541D-03 ANGLE= 28.3 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533558 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488072 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.981 0.000 0.000 -145.981 partial forces :FOR003: 3.ATOM 16.319 0.000 0.000 -16.319 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.981 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.319 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.319000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE255:255. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50559 *10**21 V / m**2 V20 TOT/SRF= 0.43786 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25280 0.00000 0.00000 -0.25280 0.00000 0.00000 0.00000 -0.25280 0.00000 0.00000 -0.25280 0.00000 0.00000 0.00000 0.50559 0.00000 0.00000 0.50559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74271 *10**21 V / m**2 V20 TOT/SRF= -4.10730 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37135 0.00000 0.00000 2.37135 0.00000 0.00000 0.00000 2.37135 0.00000 0.00000 2.37135 0.00000 0.00000 0.00000 -4.74271 0.00000 0.00000 -4.74271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.489 0.000 0.000 -694.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.341 0.000 0.000 -16.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389550E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389550E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545607E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545607E-02 :DEN : DENSITY INTEGRALS = -5974.761459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54077 -0.46610 v5,v5c,v5x -1.36827 -0.60060 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504058 -3.5504058 -3.5424275 -3.5424275 -3.5409156 :EIG00006: -3.5391059 -2.9736955 -2.9733279 -2.1787158 -2.1786634 :EIG00011: -2.1781288 -2.1779742 -2.1771960 -2.1771960 -2.1770638 :EIG00016: -2.1770638 -2.1760755 -2.1760381 -0.4963088 -0.3970949 :EIG00021: -0.0042575 0.0928669 0.1389512 0.1389512 0.1748297 :EIG00026: 0.2345921 0.2345921 0.2747735 0.2942740 0.3494858 :EIG00031: 0.3573869 0.3573869 0.3964360 0.4764516 0.5779920 :EIG00036: 0.5779920 0.6146076 0.7296709 0.7630609 0.8250510 :EIG00041: 0.8250510 0.8257910 0.9270783 1.0974937 1.1368293 :EIG00046: 1.1368293 1.1624623 1.2066524 1.2195502 1.2195502 :EIG00051: 1.3338830 1.3739651 1.5010033 1.5082377 1.5082377 :EIG00056: 1.6336777 1.6336777 1.6419541 1.7083092 1.7083092 :EIG00061: 1.7564402 1.7744686 1.8146301 1.9697959 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125097 0.178409 2.00000000 :BAN00025: 25 0.140747 0.207452 2.00000000 :BAN00026: 26 0.182022 0.245690 2.00000000 :BAN00027: 27 0.209276 0.251999 2.00000000 :BAN00028: 28 0.217522 0.298489 2.00000000 :BAN00029: 29 0.223692 0.316646 2.00000000 :BAN00030: 30 0.232018 0.349487 1.95518106 :BAN00031: 31 0.288383 0.367045 1.88908566 :BAN00032: 32 0.288469 0.371075 1.86203913 :BAN00033: 33 0.323904 0.460608 0.18058621 :BAN00034: 34 0.324655 0.484731 0.11310202 :BAN00035: 35 0.404338 0.577992 0.00000000 :BAN00036: 36 0.404361 0.578122 0.00000000 :BAN00037: 37 0.614608 0.793000 0.00000000 :BAN00038: 38 0.626743 0.816533 0.00000000 :BAN00039: 39 0.691334 0.863252 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2280 0.0302 2.1445 4.3349 0.0000 1.3566 1.2644 1.2154 2.3917 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.508969 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849099 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.774011 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619080 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131282 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527971404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443733032 Ry :2S 001: 2S -59.370437507 Ry :2PP001: 2P* -51.072408283 Ry :2P 001: 2P -50.155005657 Ry :3S 001: 3S -6.037983457 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.604 0.000 0.000 548.604 :1S 002: 1S -860.283023391 Ry :2S 002: 2S -108.414958145 Ry :2PP002: 2P* -96.771569793 Ry :2P 002: 2P -94.084277636 Ry :3S 002: 3S -13.171689473 Ry :3PP002: 3P* -9.260636014 Ry :3P 002: 3P -8.891580022 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962797 0.000000 14883.123117 14889.085915 :RTO002: 2 39.154997 0.000000 34991.582794 35030.737791 :RTO003: 3 13.991765 0.000000 0.000000 13.991765 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500859 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559405 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190805 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533558 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553351 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488072 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007254 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003791 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000933 :DIS : CHARGE DISTANCE ( 0.0007254 for atom 1 spin 1) 0.0003993 :BIG check (qbig,qrms,qtot) 0.242D-03 0.336D-03 0.399D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.174D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.414D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.659D+00 :INFO : Block 3 0.929D+00 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 0.9076 Expected 0.0157 Next 0.0125 All 0.9064 :INFO : Bounds 0.834D-01 0.200D+00 0.797D+01 0.834D-01 :DIRM : MEMORY 8/8 RESCALE 3.410 RED 0.908 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.834D-01 0.125D-01 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.141D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.737D-03 |PRATT|= 0.542D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533628 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265590 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.885 0.000 0.000 -145.885 partial forces :FOR003: 3.ATOM 16.341 0.000 0.000 -16.341 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 -145.885 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.341 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 -145.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.341000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE256:256. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.50554 *10**21 V / m**2 V20 TOT/SRF= 0.43781 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25277 0.00000 0.00000 -0.25277 0.00000 0.00000 0.00000 -0.25277 0.00000 0.00000 -0.25277 0.00000 0.00000 0.00000 0.50554 0.00000 0.00000 0.50554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74294 *10**21 V / m**2 V20 TOT/SRF= -4.10751 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37147 0.00000 0.00000 2.37147 0.00000 0.00000 0.00000 2.37147 0.00000 0.00000 2.37147 0.00000 0.00000 0.00000 -4.74294 0.00000 0.00000 -4.74294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.189 0.000 0.000 -694.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389867E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389867E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059638E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059638E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545608E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545608E-02 :DEN : DENSITY INTEGRALS = -5974.760108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54074 -0.46609 v5,v5c,v5x -1.36824 -0.60056 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504061 -3.5504061 -3.5424280 -3.5424280 -3.5409046 :EIG00006: -3.5390949 -2.9737023 -2.9733346 -2.1787346 -2.1786822 :EIG00011: -2.1781477 -2.1779930 -2.1772142 -2.1772142 -2.1770820 :EIG00016: -2.1770820 -2.1760936 -2.1760562 -0.4963068 -0.3970987 :EIG00021: -0.0042576 0.0928761 0.1389602 0.1389602 0.1748389 :EIG00026: 0.2345966 0.2345966 0.2747787 0.2942846 0.3494894 :EIG00031: 0.3573939 0.3573939 0.3964376 0.4764450 0.5779869 :EIG00036: 0.5779869 0.6146076 0.7296753 0.7630609 0.8250489 :EIG00041: 0.8250489 0.8257921 0.9270754 1.0974817 1.1368303 :EIG00046: 1.1368303 1.1624579 1.2066439 1.2195457 1.2195457 :EIG00051: 1.3338762 1.3739665 1.5010030 1.5082309 1.5082309 :EIG00056: 1.6336747 1.6336747 1.6419702 1.7083149 1.7083149 :EIG00061: 1.7564367 1.7744765 1.8146265 1.9697852 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125104 0.178408 2.00000000 :BAN00025: 25 0.140749 0.207454 2.00000000 :BAN00026: 26 0.182026 0.245696 2.00000000 :BAN00027: 27 0.209286 0.252008 2.00000000 :BAN00028: 28 0.217532 0.298500 2.00000000 :BAN00029: 29 0.223706 0.316652 2.00000000 :BAN00030: 30 0.232026 0.349490 1.95518161 :BAN00031: 31 0.288394 0.367052 1.88909232 :BAN00032: 32 0.288479 0.371083 1.86202388 :BAN00033: 33 0.323914 0.460607 0.18059384 :BAN00034: 34 0.324665 0.484728 0.11310835 :BAN00035: 35 0.404340 0.577987 0.00000000 :BAN00036: 36 0.404364 0.578117 0.00000000 :BAN00037: 37 0.614608 0.792997 0.00000000 :BAN00038: 38 0.626736 0.816536 0.00000000 :BAN00039: 39 0.691332 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156656 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2279 0.0302 2.1445 4.3349 0.0000 1.3565 1.2644 1.2154 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.512523 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849150 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6050 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.773872 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619101 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131279 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528184215 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443752992 Ry :2S 001: 2S -59.370459306 Ry :2PP001: 2P* -51.072430275 Ry :2P 001: 2P -50.155027624 Ry :3S 001: 3S -6.037981853 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.455 0.000 0.000 548.455 :1S 002: 1S -860.283044375 Ry :2S 002: 2S -108.414977150 Ry :2PP002: 2P* -96.771589005 Ry :2P 002: 2P -94.084296819 Ry :3S 002: 3S -13.171708529 Ry :3PP002: 3P* -9.260655019 Ry :3P 002: 3P -8.891599016 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962562 0.000000 14883.123898 14889.086459 :RTO002: 2 39.155229 0.000000 34991.582918 35030.738147 :RTO003: 3 13.991788 0.000000 0.000000 13.991788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558477 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484370 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191009 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533628 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003018 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000775 :DIS : CHARGE DISTANCE ( 0.0005817 for atom 1 spin 1) 0.0003203 :BIG check (qbig,qrms,qtot) 0.194D-03 0.269D-03 0.320D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.332D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.653D+00 :INFO : Block 3 0.946D+00 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.8012 Expected 0.0125 Next 0.0155 All 0.8016 :INFO : Bounds 0.104D+00 0.200D+00 0.647D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.444 RED 0.801 PRED 0.013 NEXT 0.015 :INFO : DMIXM and Projections 0.104D+00 0.155D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.142D-03 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.379D-03 |PRATT|= 0.542D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487534 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191850 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265571 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.734 0.000 0.000 -145.734 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.734 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.734000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE257:257. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.50552 *10**21 V / m**2 V20 TOT/SRF= 0.43779 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25276 0.00000 0.00000 -0.25276 0.00000 0.00000 0.00000 -0.25276 0.00000 0.00000 -0.25276 0.00000 0.00000 0.00000 0.50552 0.00000 0.00000 0.50552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74317 *10**21 V / m**2 V20 TOT/SRF= -4.10771 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37159 0.00000 0.00000 2.37159 0.00000 0.00000 0.00000 2.37159 0.00000 0.00000 2.37159 0.00000 0.00000 0.00000 -4.74317 0.00000 0.00000 -4.74317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.032 0.000 0.000 -694.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.386 0.000 0.000 -16.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059775E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545619E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545619E-02 :DEN : DENSITY INTEGRALS = -5974.759396 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54072 -0.46609 v5,v5c,v5x -1.36823 -0.60055 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504062 -3.5504062 -3.5424282 -3.5424282 -3.5408987 :EIG00006: -3.5390890 -2.9737059 -2.9733382 -2.1787445 -2.1786921 :EIG00011: -2.1781576 -2.1780030 -2.1772238 -2.1772238 -2.1770916 :EIG00016: -2.1770916 -2.1761030 -2.1760657 -0.4963057 -0.3971006 :EIG00021: -0.0042575 0.0928807 0.1389649 0.1389649 0.1748435 :EIG00026: 0.2345989 0.2345989 0.2747816 0.2942903 0.3494913 :EIG00031: 0.3573975 0.3573975 0.3964384 0.4764418 0.5779844 :EIG00036: 0.5779844 0.6146076 0.7296775 0.7630610 0.8250480 :EIG00041: 0.8250480 0.8257928 0.9270740 1.0974757 1.1368308 :EIG00046: 1.1368308 1.1624559 1.2066398 1.2195435 1.2195435 :EIG00051: 1.3338728 1.3739673 1.5010028 1.5082275 1.5082275 :EIG00056: 1.6336733 1.6336733 1.6419785 1.7083180 1.7083180 :EIG00061: 1.7564351 1.7744806 1.8146248 1.9697799 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125108 0.178408 2.00000000 :BAN00025: 25 0.140751 0.207455 2.00000000 :BAN00026: 26 0.182028 0.245700 2.00000000 :BAN00027: 27 0.209291 0.252013 2.00000000 :BAN00028: 28 0.217537 0.298506 2.00000000 :BAN00029: 29 0.223714 0.316655 2.00000000 :BAN00030: 30 0.232030 0.349492 1.95518137 :BAN00031: 31 0.288399 0.367056 1.88909549 :BAN00032: 32 0.288484 0.371087 1.86201542 :BAN00033: 33 0.323920 0.460607 0.18059653 :BAN00034: 34 0.324670 0.484727 0.11311119 :BAN00035: 35 0.404341 0.577984 0.00000000 :BAN00036: 36 0.404365 0.578115 0.00000000 :BAN00037: 37 0.614608 0.792995 0.00000000 :BAN00038: 38 0.626733 0.816537 0.00000000 :BAN00039: 39 0.691331 0.863260 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156608 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2279 0.0302 2.1445 4.3349 0.0000 1.3565 1.2644 1.2154 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4136 0.1355 6.1575 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.514423 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6051 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.773794 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1601 0.0644 0.1864 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131277 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528295650 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443763477 Ry :2S 001: 2S -59.370470446 Ry :2PP001: 2P* -51.072441548 Ry :2P 001: 2P -50.155038881 Ry :3S 001: 3S -6.037980931 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.376 0.000 0.000 548.376 :1S 002: 1S -860.283055919 Ry :2S 002: 2S -108.414987552 Ry :2PP002: 2P* -96.771599542 Ry :2P 002: 2P -94.084307338 Ry :3S 002: 3S -13.171718544 Ry :3PP002: 3P* -9.260665005 Ry :3P 002: 3P -8.891608989 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962441 0.000000 14883.124207 14889.086648 :RTO002: 2 39.155350 0.000000 34991.582938 35030.738288 :RTO003: 3 13.991801 0.000000 0.000000 13.991801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501501 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558001 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191112 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487534 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191850 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002618 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000691 :DIS : CHARGE DISTANCE ( 0.0005086 for atom 1 spin 1) 0.0002798 :BIG check (qbig,qrms,qtot) 0.170D-03 0.235D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.947D+00 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.8730 Expected 0.0155 Next 0.0412 All 0.8731 :INFO : Bounds 0.119D+00 0.200D+00 0.242D+01 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.599 RED 0.873 PRED 0.015 NEXT 0.041 :INFO : DMIXM and Projections 0.119D+00 0.412D-01 :DIRP : |BROYD|= 0.739D-03 |PRATT|= 0.149D-03 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.260D-02 |PRATT|= 0.544D-03 ANGLE= 26.5 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533994 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554750 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265562 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.656 0.000 0.000 -145.656 partial forces :FOR003: 3.ATOM 16.386 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.656 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.386 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.656000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.386000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE258:258. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50493 *10**21 V / m**2 V20 TOT/SRF= 0.43728 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25246 0.00000 0.00000 -0.25246 0.00000 0.00000 0.00000 -0.25246 0.00000 0.00000 -0.25246 0.00000 0.00000 0.00000 0.50493 0.00000 0.00000 0.50493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74429 *10**21 V / m**2 V20 TOT/SRF= -4.10868 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37215 0.00000 0.00000 2.37215 0.00000 0.00000 0.00000 2.37215 0.00000 0.00000 2.37215 0.00000 0.00000 0.00000 -4.74429 0.00000 0.00000 -4.74429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11090 *10**21 V / m**2 V20 TOT/SRF= -0.09604 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 -0.11090 0.00000 0.00000 -0.11090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.863 0.000 0.000 -692.863 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.494 0.000 0.000 -16.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060787E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060787E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545686E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545686E-02 :DEN : DENSITY INTEGRALS = -5974.754782 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36813 -0.60042 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504059 -3.5504059 -3.5424286 -3.5424286 -3.5408579 :EIG00006: -3.5390483 -2.9737333 -2.9733656 -2.1788080 -2.1787556 :EIG00011: -2.1782212 -2.1780666 -2.1772853 -2.1772853 -2.1771532 :EIG00016: -2.1771532 -2.1761640 -2.1761266 -0.4962965 -0.3971118 :EIG00021: -0.0042565 0.0929144 0.1389985 0.1389985 0.1748772 :EIG00026: 0.2346164 0.2346164 0.2748014 0.2943296 0.3495054 :EIG00031: 0.3574235 0.3574235 0.3964454 0.4764196 0.5779679 :EIG00036: 0.5779679 0.6146086 0.7296942 0.7630620 0.8250415 :EIG00041: 0.8250415 0.8257978 0.9270645 1.0974327 1.1368347 :EIG00046: 1.1368347 1.1624412 1.2066109 1.2195285 1.2195285 :EIG00051: 1.3338496 1.3739735 1.5010026 1.5082043 1.5082043 :EIG00056: 1.6336633 1.6336633 1.6420368 1.7083387 1.7083387 :EIG00061: 1.7564235 1.7745095 1.8146128 1.9697421 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125134 0.178409 2.00000000 :BAN00025: 25 0.140763 0.207462 2.00000000 :BAN00026: 26 0.182043 0.245725 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217574 0.298546 2.00000000 :BAN00029: 29 0.223766 0.316678 2.00000000 :BAN00030: 30 0.232058 0.349506 1.95518125 :BAN00031: 31 0.288439 0.367085 1.88911292 :BAN00032: 32 0.288520 0.371118 1.86195547 :BAN00033: 33 0.323956 0.460606 0.18061883 :BAN00034: 34 0.324706 0.484717 0.11313153 :BAN00035: 35 0.404351 0.577968 0.00000000 :BAN00036: 36 0.404375 0.578098 0.00000000 :BAN00037: 37 0.614609 0.792984 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2277 0.0302 2.1445 4.3348 0.0000 1.3564 1.2645 1.2155 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1573 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.527241 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849354 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1237 1.6053 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.773311 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619186 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1601 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131264 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528944497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5835751768 = 26.170530779 sum_i Sigma_oo(i)*n(i)/2= 81.8501223255 *n/2= 81.8251274325 :EORB -0.623496736148 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443836995 Ry :2S 001: 2S -59.370548124 Ry :2PP001: 2P* -51.072520218 Ry :2P 001: 2P -50.155117435 Ry :3S 001: 3S -6.037973912 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.785 0.000 0.000 547.785 :1S 002: 1S -860.283128913 Ry :2S 002: 2S -108.415053188 Ry :2PP002: 2P* -96.771666006 Ry :2P 002: 2P -94.084373686 Ry :3S 002: 3S -13.171782943 Ry :3PP002: 3P* -9.260729232 Ry :3P 002: 3P -8.891673157 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961606 0.000000 14883.126585 14889.088191 :RTO002: 2 39.156118 0.000000 34991.583148 35030.739266 :RTO003: 3 13.991903 0.000000 0.000000 13.991903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191862 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533994 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554750 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191936 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000077 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000071 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0000077 for atom 1 spin 1) 0.0000073 :BIG check (qbig,qrms,qtot) 0.258D-05 0.519D-05 0.734D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.760D-04 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.937D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.659D+00 :INFO : Block 3 0.953D+00 :INFO : Block 4 0.163D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 0.0497 Expected 0.0412 Next 0.9724 All 0.0352 :INFO : Bounds 0.238D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.412 RED 0.050 PRED 0.041 NEXT 0.972 :INFO : DMIXM and Projections 0.103D+00 0.972D+00 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.760D-05 ANGLE= 20.3 DEGREES :DIRB : |BROYD|= 0.244D-04 |PRATT|= 0.165D-04 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534017 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554744 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486322 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191926 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265496 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.078 0.000 0.000 -145.078 partial forces :FOR003: 3.ATOM 16.494 0.000 0.000 -16.494 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 -145.078 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.494 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 -145.078000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.494000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE259:259. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50512 *10**21 V / m**2 V20 TOT/SRF= 0.43745 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25256 0.00000 0.00000 -0.25256 0.00000 0.00000 0.00000 -0.25256 0.00000 0.00000 -0.25256 0.00000 0.00000 0.00000 0.50512 0.00000 0.00000 0.50512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74427 *10**21 V / m**2 V20 TOT/SRF= -4.10865 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37213 0.00000 0.00000 2.37213 0.00000 0.00000 0.00000 2.37213 0.00000 0.00000 2.37213 0.00000 0.00000 0.00000 -4.74427 0.00000 0.00000 -4.74427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11090 *10**21 V / m**2 V20 TOT/SRF= -0.09604 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 -0.11090 0.00000 0.00000 -0.11090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.832 0.000 0.000 -692.832 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.493 0.000 0.000 -16.493 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391324E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391324E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060773E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060773E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545696E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545696E-02 :DEN : DENSITY INTEGRALS = -5974.754832 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36813 -0.60042 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504061 -3.5504061 -3.5424288 -3.5424288 -3.5408581 :EIG00006: -3.5390484 -2.9737343 -2.9733666 -2.1788070 -2.1787546 :EIG00011: -2.1782202 -2.1780656 -2.1772843 -2.1772843 -2.1771521 :EIG00016: -2.1771521 -2.1761629 -2.1761256 -0.4962961 -0.3971113 :EIG00021: -0.0042564 0.0929146 0.1389987 0.1389987 0.1748773 :EIG00026: 0.2346167 0.2346167 0.2748013 0.2943296 0.3495054 :EIG00031: 0.3574236 0.3574236 0.3964454 0.4764198 0.5779680 :EIG00036: 0.5779680 0.6146088 0.7296943 0.7630621 0.8250415 :EIG00041: 0.8250415 0.8257980 0.9270645 1.0974325 1.1368348 :EIG00046: 1.1368348 1.1624411 1.2066110 1.2195287 1.2195287 :EIG00051: 1.3338497 1.3739738 1.5010027 1.5082044 1.5082044 :EIG00056: 1.6336633 1.6336633 1.6420371 1.7083388 1.7083388 :EIG00061: 1.7564235 1.7745096 1.8146129 1.9697420 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125134 0.178409 2.00000000 :BAN00025: 25 0.140763 0.207462 2.00000000 :BAN00026: 26 0.182043 0.245725 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217574 0.298546 2.00000000 :BAN00029: 29 0.223766 0.316678 2.00000000 :BAN00030: 30 0.232058 0.349506 1.95518109 :BAN00031: 31 0.288439 0.367085 1.88911322 :BAN00032: 32 0.288520 0.371118 1.86195541 :BAN00033: 33 0.323956 0.460606 0.18061893 :BAN00034: 34 0.324706 0.484717 0.11313135 :BAN00035: 35 0.404351 0.577968 0.00000000 :BAN00036: 36 0.404375 0.578098 0.00000000 :BAN00037: 37 0.614609 0.792984 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.612778 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780583 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528050800 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443837845 Ry :2S 001: 2S -59.370548606 Ry :2PP001: 2P* -51.072520748 Ry :2P 001: 2P -50.155117961 Ry :3S 001: 3S -6.037974064 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.767 0.000 0.000 547.767 :1S 002: 1S -860.283127525 Ry :2S 002: 2S -108.415051954 Ry :2PP002: 2P* -96.771664750 Ry :2P 002: 2P -94.084372434 Ry :3S 002: 3S -13.171781874 Ry :3PP002: 3P* -9.260728170 Ry :3P 002: 3P -8.891672101 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960991 0.000000 14883.126454 14889.087444 :RTO002: 2 39.156892 0.000000 34991.583136 35030.740029 :RTO003: 3 13.991885 0.000000 0.000000 13.991885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556050 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486751 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191758 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534017 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554744 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486322 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191926 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0005457 for atom 1 spin 1) 0.0002027 :BIG check (qbig,qrms,qtot) 0.182D-03 0.224D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.530D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.986D+00 :INFO : Block 4 0.166D+01 :INFO : Dynamic rescale 0.350D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 41.1505 Expected 0.9724 Next 0.0198 All 50.2974 :INFO : Bounds 0.514D-01 0.200D+00 0.505D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.497 RED 41.150 PRED 0.972 NEXT 0.020 :INFO : DMIXM and Projections 0.514D-01 0.198D-01 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.537D-04 ANGLE= 67.7 DEGREES :DIRB : |BROYD|= 0.344D-04 |PRATT|= 0.416D-03 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533987 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554740 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191932 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269893 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.065 0.000 0.000 -145.065 partial forces :FOR003: 3.ATOM 16.493 0.000 0.000 -16.493 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 -145.065 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.493 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 -145.065000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.493000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE260:260. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50502 *10**21 V / m**2 V20 TOT/SRF= 0.43736 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25251 0.00000 0.00000 -0.25251 0.00000 0.00000 0.00000 -0.25251 0.00000 0.00000 -0.25251 0.00000 0.00000 0.00000 0.50502 0.00000 0.00000 0.50502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74432 *10**21 V / m**2 V20 TOT/SRF= -4.10870 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37216 0.00000 0.00000 2.37216 0.00000 0.00000 0.00000 2.37216 0.00000 0.00000 2.37216 0.00000 0.00000 0.00000 -4.74432 0.00000 0.00000 -4.74432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11090 *10**21 V / m**2 V20 TOT/SRF= -0.09604 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 -0.11090 0.00000 0.00000 -0.11090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.856 0.000 0.000 -692.856 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.494 0.000 0.000 -16.494 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545695E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545695E-02 :DEN : DENSITY INTEGRALS = -5974.754867 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504057 -3.5504057 -3.5424284 -3.5424284 -3.5408581 :EIG00006: -3.5390484 -2.9737335 -2.9733658 -2.1788069 -2.1787545 :EIG00011: -2.1782201 -2.1780655 -2.1772842 -2.1772842 -2.1771520 :EIG00016: -2.1771520 -2.1761628 -2.1761255 -0.4962963 -0.3971114 :EIG00021: -0.0042565 0.0929144 0.1389985 0.1389985 0.1748773 :EIG00026: 0.2346165 0.2346165 0.2748014 0.2943295 0.3495056 :EIG00031: 0.3574235 0.3574235 0.3964456 0.4764199 0.5779682 :EIG00036: 0.5779682 0.6146088 0.7296943 0.7630621 0.8250415 :EIG00041: 0.8250415 0.8257979 0.9270646 1.0974328 1.1368347 :EIG00046: 1.1368347 1.1624413 1.2066112 1.2195287 1.2195287 :EIG00051: 1.3338499 1.3739736 1.5010026 1.5082046 1.5082046 :EIG00056: 1.6336634 1.6336634 1.6420366 1.7083387 1.7083387 :EIG00061: 1.7564236 1.7745094 1.8146130 1.9697423 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125134 0.178409 2.00000000 :BAN00025: 25 0.140763 0.207462 2.00000000 :BAN00026: 26 0.182043 0.245725 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217574 0.298546 2.00000000 :BAN00029: 29 0.223766 0.316678 2.00000000 :BAN00030: 30 0.232058 0.349506 1.95518144 :BAN00031: 31 0.288439 0.367085 1.88911224 :BAN00032: 32 0.288520 0.371118 1.86195572 :BAN00033: 33 0.323956 0.460606 0.18061906 :BAN00034: 34 0.324706 0.484717 0.11313154 :BAN00035: 35 0.404351 0.577968 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614609 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156413 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.612658 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849388 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780592 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619175 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999998 :SUM : SUM OF EIGENVALUES = -94.528045271 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443836408 Ry :2S 001: 2S -59.370547356 Ry :2PP001: 2P* -51.072519461 Ry :2P 001: 2P -50.155116677 Ry :3S 001: 3S -6.037973715 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.780 0.000 0.000 547.780 :1S 002: 1S -860.283127587 Ry :2S 002: 2S -108.415051969 Ry :2PP002: 2P* -96.771664774 Ry :2P 002: 2P -94.084372456 Ry :3S 002: 3S -13.171781782 Ry :3PP002: 3P* -9.260728075 Ry :3P 002: 3P -8.891672003 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960997 0.000000 14883.126546 14889.087543 :RTO002: 2 39.156891 0.000000 34991.583130 35030.740021 :RTO003: 3 13.991881 0.000000 0.000000 13.991881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499884 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556049 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191753 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533987 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554740 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191932 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005398 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000464 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000155 :DIS : CHARGE DISTANCE ( 0.0005398 for atom 1 spin 1) 0.0002006 :BIG check (qbig,qrms,qtot) 0.180D-03 0.221D-03 0.201D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.527D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.169D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 0.9939 Expected 0.0198 Next 0.0135 All 0.9945 :INFO : Bounds 0.517D-01 0.200D+00 0.742D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 3.592 RED 0.994 PRED 0.020 NEXT 0.013 :INFO : DMIXM and Projections 0.517D-01 0.135D-01 :DIRP : |BROYD|= 0.378D-04 |PRATT|= 0.551D-04 ANGLE= 105.5 DEGREES :DIRB : |BROYD|= 0.760D-04 |PRATT|= 0.416D-03 ANGLE= 111.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534064 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554736 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486320 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191913 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.076 0.000 0.000 -145.076 partial forces :FOR003: 3.ATOM 16.494 0.000 0.000 -16.494 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 -145.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.494 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 -145.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.494000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE261:261. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50539 *10**21 V / m**2 V20 TOT/SRF= 0.43768 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25270 0.00000 0.00000 -0.25270 0.00000 0.00000 0.00000 -0.25270 0.00000 0.00000 -0.25270 0.00000 0.00000 0.00000 0.50539 0.00000 0.00000 0.50539 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74421 *10**21 V / m**2 V20 TOT/SRF= -4.10861 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37211 0.00000 0.00000 2.37211 0.00000 0.00000 0.00000 2.37211 0.00000 0.00000 2.37211 0.00000 0.00000 0.00000 -4.74421 0.00000 0.00000 -4.74421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11090 *10**21 V / m**2 V20 TOT/SRF= -0.09605 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 -0.11090 0.00000 0.00000 -0.11090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.791 0.000 0.000 -692.791 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.489 0.000 0.000 -16.489 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060753E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060753E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545708E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545708E-02 :DEN : DENSITY INTEGRALS = -5974.754876 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504067 -3.5504067 -3.5424294 -3.5424294 -3.5408582 :EIG00006: -3.5390485 -2.9737357 -2.9733680 -2.1788059 -2.1787535 :EIG00011: -2.1782191 -2.1780645 -2.1772831 -2.1772831 -2.1771509 :EIG00016: -2.1771509 -2.1761617 -2.1761244 -0.4962955 -0.3971107 :EIG00021: -0.0042562 0.0929146 0.1389989 0.1389989 0.1748770 :EIG00026: 0.2346169 0.2346169 0.2748013 0.2943296 0.3495049 :EIG00031: 0.3574236 0.3574236 0.3964448 0.4764199 0.5779682 :EIG00036: 0.5779682 0.6146091 0.7296944 0.7630622 0.8250416 :EIG00041: 0.8250416 0.8257983 0.9270646 1.0974323 1.1368349 :EIG00046: 1.1368349 1.1624411 1.2066111 1.2195288 1.2195288 :EIG00051: 1.3338499 1.3739742 1.5010029 1.5082046 1.5082046 :EIG00056: 1.6336634 1.6336634 1.6420374 1.7083388 1.7083388 :EIG00061: 1.7564236 1.7745098 1.8146129 1.9697420 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125134 0.178409 2.00000000 :BAN00025: 25 0.140763 0.207462 2.00000000 :BAN00026: 26 0.182043 0.245725 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217574 0.298546 2.00000000 :BAN00029: 29 0.223766 0.316678 2.00000000 :BAN00030: 30 0.232058 0.349506 1.95518019 :BAN00031: 31 0.288439 0.367085 1.88911561 :BAN00032: 32 0.288520 0.371118 1.86195566 :BAN00033: 33 0.323956 0.460606 0.18061778 :BAN00034: 34 0.324706 0.484717 0.11313076 :BAN00035: 35 0.404351 0.577968 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614609 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.612935 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849386 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780575 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528035512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839212 Ry :2S 001: 2S -59.370549488 Ry :2PP001: 2P* -51.072521690 Ry :2P 001: 2P -50.155118896 Ry :3S 001: 3S -6.037974564 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.743 0.000 0.000 547.743 :1S 002: 1S -860.283125860 Ry :2S 002: 2S -108.415050515 Ry :2PP002: 2P* -96.771663278 Ry :2P 002: 2P -94.084370967 Ry :3S 002: 3S -13.171780643 Ry :3PP002: 3P* -9.260726950 Ry :3P 002: 3P -8.891670887 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960989 0.000000 14883.126205 14889.087194 :RTO002: 2 39.156875 0.000000 34991.583118 35030.739994 :RTO003: 3 13.991893 0.000000 0.000000 13.991893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486726 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191760 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534064 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554736 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486320 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191913 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005506 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000470 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000129 :DIS : CHARGE DISTANCE ( 0.0005506 for atom 1 spin 1) 0.0002035 :BIG check (qbig,qrms,qtot) 0.184D-03 0.226D-03 0.204D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.532D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.621D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 1.0104 Expected 0.0135 Next 0.0083 All 1.0101 :INFO : Bounds 0.512D-01 0.200D+00 0.121D+02 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 3.700 RED 1.010 PRED 0.013 NEXT 0.008 :INFO : DMIXM and Projections 0.512D-01 0.826D-02 :DIRP : |BROYD|= 0.279D-04 |PRATT|= 0.568D-04 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.457D-04 |PRATT|= 0.417D-03 ANGLE= 101.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554726 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486326 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191903 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.048 0.000 0.000 -145.048 partial forces :FOR003: 3.ATOM 16.489 0.000 0.000 -16.489 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.048 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.489 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.048000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.489000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE262:262. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50576 *10**21 V / m**2 V20 TOT/SRF= 0.43800 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25288 0.00000 0.00000 -0.25288 0.00000 0.00000 0.00000 -0.25288 0.00000 0.00000 -0.25288 0.00000 0.00000 0.00000 0.50576 0.00000 0.00000 0.50576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74431 *10**21 V / m**2 V20 TOT/SRF= -4.10870 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37216 0.00000 0.00000 2.37216 0.00000 0.00000 0.00000 2.37216 0.00000 0.00000 2.37216 0.00000 0.00000 0.00000 -4.74431 0.00000 0.00000 -4.74431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11091 *10**21 V / m**2 V20 TOT/SRF= -0.09605 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 -0.11091 0.00000 0.00000 -0.11091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.740 0.000 0.000 -692.740 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.486 0.000 0.000 -16.486 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391621E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391621E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545738E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545738E-02 :DEN : DENSITY INTEGRALS = -5974.754983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54060 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54060 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504070 -3.5504070 -3.5424297 -3.5424297 -3.5408572 :EIG00006: -3.5390476 -2.9737370 -2.9733693 -2.1788043 -2.1787519 :EIG00011: -2.1782175 -2.1780629 -2.1772814 -2.1772814 -2.1771493 :EIG00016: -2.1771493 -2.1761600 -2.1761227 -0.4962947 -0.3971099 :EIG00021: -0.0042561 0.0929147 0.1389995 0.1389995 0.1748768 :EIG00026: 0.2346176 0.2346176 0.2748019 0.2943304 0.3495046 :EIG00031: 0.3574240 0.3574240 0.3964444 0.4764202 0.5779687 :EIG00036: 0.5779687 0.6146096 0.7296946 0.7630625 0.8250416 :EIG00041: 0.8250416 0.8257988 0.9270648 1.0974320 1.1368351 :EIG00046: 1.1368351 1.1624412 1.2066114 1.2195291 1.2195291 :EIG00051: 1.3338501 1.3739748 1.5010030 1.5082047 1.5082047 :EIG00056: 1.6336633 1.6336633 1.6420378 1.7083390 1.7083390 :EIG00061: 1.7564239 1.7745102 1.8146129 1.9697418 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178410 2.00000000 :BAN00025: 25 0.140764 0.207463 2.00000000 :BAN00026: 26 0.182044 0.245726 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217574 0.298547 2.00000000 :BAN00029: 29 0.223767 0.316679 2.00000000 :BAN00030: 30 0.232059 0.349505 1.95517892 :BAN00031: 31 0.288440 0.367086 1.88911940 :BAN00032: 32 0.288520 0.371118 1.86195585 :BAN00033: 33 0.323957 0.460606 0.18061547 :BAN00034: 34 0.324707 0.484717 0.11313036 :BAN00035: 35 0.404351 0.577969 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614610 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.613311 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780571 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527994336 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839502 Ry :2S 001: 2S -59.370549364 Ry :2PP001: 2P* -51.072521610 Ry :2P 001: 2P -50.155118811 Ry :3S 001: 3S -6.037974474 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.710 0.000 0.000 547.710 :1S 002: 1S -860.283123795 Ry :2S 002: 2S -108.415048671 Ry :2PP002: 2P* -96.771661406 Ry :2P 002: 2P -94.084369100 Ry :3S 002: 3S -13.171778918 Ry :3PP002: 3P* -9.260725236 Ry :3P 002: 3P -8.891669178 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960988 0.000000 14883.125953 14889.086941 :RTO002: 2 39.156849 0.000000 34991.583052 35030.739901 :RTO003: 3 13.991900 0.000000 0.000000 13.991900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556088 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486703 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554726 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486326 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191903 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0005527 for atom 1 spin 1) 0.0002032 :BIG check (qbig,qrms,qtot) 0.184D-03 0.226D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.534D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.607D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 1.0049 Expected 0.0083 Next 0.0083 All 1.0032 :INFO : Bounds 0.510D-01 0.200D+00 0.121D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.820 RED 1.005 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.510D-01 0.827D-02 :DIRP : |BROYD|= 0.997D-05 |PRATT|= 0.588D-04 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.170D-04 |PRATT|= 0.417D-03 ANGLE= 115.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.030 0.000 0.000 -145.030 partial forces :FOR003: 3.ATOM 16.486 0.000 0.000 -16.486 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.030 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.486 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.030000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.486000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE263:263. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50586 *10**21 V / m**2 V20 TOT/SRF= 0.43809 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25293 0.00000 0.00000 -0.25293 0.00000 0.00000 0.00000 -0.25293 0.00000 0.00000 -0.25293 0.00000 0.00000 0.00000 0.50586 0.00000 0.00000 0.50586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74435 *10**21 V / m**2 V20 TOT/SRF= -4.10873 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 -4.74435 0.00000 0.00000 -4.74435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11091 *10**21 V / m**2 V20 TOT/SRF= -0.09605 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 -0.11091 0.00000 0.00000 -0.11091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.734 0.000 0.000 -692.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.485 0.000 0.000 -16.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391657E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391657E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060701E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545744E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545744E-02 :DEN : DENSITY INTEGRALS = -5974.754989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54060 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54060 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504070 -3.5504070 -3.5424297 -3.5424297 -3.5408567 :EIG00006: -3.5390470 -2.9737369 -2.9733692 -2.1788044 -2.1787520 :EIG00011: -2.1782176 -2.1780630 -2.1772815 -2.1772815 -2.1771494 :EIG00016: -2.1771494 -2.1761601 -2.1761228 -0.4962947 -0.3971098 :EIG00021: -0.0042561 0.0929147 0.1389997 0.1389997 0.1748767 :EIG00026: 0.2346177 0.2346177 0.2748022 0.2943308 0.3495045 :EIG00031: 0.3574243 0.3574243 0.3964443 0.4764202 0.5779688 :EIG00036: 0.5779688 0.6146096 0.7296946 0.7630627 0.8250415 :EIG00041: 0.8250415 0.8257990 0.9270648 1.0974319 1.1368351 :EIG00046: 1.1368351 1.1624412 1.2066114 1.2195291 1.2195291 :EIG00051: 1.3338501 1.3739748 1.5010030 1.5082046 1.5082046 :EIG00056: 1.6336633 1.6336633 1.6420379 1.7083391 1.7083391 :EIG00061: 1.7564240 1.7745104 1.8146129 1.9697417 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178410 2.00000000 :BAN00025: 25 0.140764 0.207463 2.00000000 :BAN00026: 26 0.182044 0.245726 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217575 0.298547 2.00000000 :BAN00029: 29 0.223767 0.316679 2.00000000 :BAN00030: 30 0.232059 0.349505 1.95517851 :BAN00031: 31 0.288440 0.367086 1.88912079 :BAN00032: 32 0.288521 0.371119 1.86195584 :BAN00033: 33 0.323957 0.460606 0.18061449 :BAN00034: 34 0.324707 0.484717 0.11313036 :BAN00035: 35 0.404351 0.577969 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614610 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156415 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.613492 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780569 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527991210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839073 Ry :2S 001: 2S -59.370549021 Ry :2PP001: 2P* -51.072521252 Ry :2P 001: 2P -50.155118454 Ry :3S 001: 3S -6.037974307 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.705 0.000 0.000 547.705 :1S 002: 1S -860.283123958 Ry :2S 002: 2S -108.415048836 Ry :2PP002: 2P* -96.771661572 Ry :2P 002: 2P -94.084369266 Ry :3S 002: 3S -13.171779027 Ry :3PP002: 3P* -9.260725344 Ry :3P 002: 3P -8.891669286 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960987 0.000000 14883.125912 14889.086899 :RTO002: 2 39.156850 0.000000 34991.583039 35030.739889 :RTO003: 3 13.991899 0.000000 0.000000 13.991899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499885 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556075 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486708 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0005525 for atom 1 spin 1) 0.0002033 :BIG check (qbig,qrms,qtot) 0.184D-03 0.226D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.534D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.594D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 1.0029 Expected 0.0083 Next 0.0081 All 1.0008 :INFO : Bounds 0.510D-01 0.200D+00 0.124D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.955 RED 1.003 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.510D-01 0.807D-02 :DIRP : |BROYD|= 0.875D-06 |PRATT|= 0.612D-04 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.313D-05 |PRATT|= 0.417D-03 ANGLE= 84.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534094 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486322 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191905 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.029 0.000 0.000 -145.029 partial forces :FOR003: 3.ATOM 16.485 0.000 0.000 -16.485 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 -145.029 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.485 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 -145.029000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.485000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE264:264. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50585 *10**21 V / m**2 V20 TOT/SRF= 0.43808 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25292 0.00000 0.00000 -0.25292 0.00000 0.00000 0.00000 -0.25292 0.00000 0.00000 -0.25292 0.00000 0.00000 0.00000 0.50585 0.00000 0.00000 0.50585 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74435 *10**21 V / m**2 V20 TOT/SRF= -4.10873 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 -4.74435 0.00000 0.00000 -4.74435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11091 *10**21 V / m**2 V20 TOT/SRF= -0.09605 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 -0.11091 0.00000 0.00000 -0.11091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.735 0.000 0.000 -692.735 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.485 0.000 0.000 -16.485 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060701E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545743E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545743E-02 :DEN : DENSITY INTEGRALS = -5974.754985 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54060 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54060 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504070 -3.5504070 -3.5424297 -3.5424297 -3.5408566 :EIG00006: -3.5390470 -2.9737369 -2.9733692 -2.1788045 -2.1787521 :EIG00011: -2.1782177 -2.1780631 -2.1772816 -2.1772816 -2.1771494 :EIG00016: -2.1771494 -2.1761602 -2.1761228 -0.4962947 -0.3971099 :EIG00021: -0.0042561 0.0929147 0.1389997 0.1389997 0.1748767 :EIG00026: 0.2346177 0.2346177 0.2748022 0.2943308 0.3495045 :EIG00031: 0.3574243 0.3574243 0.3964443 0.4764202 0.5779688 :EIG00036: 0.5779688 0.6146096 0.7296946 0.7630627 0.8250415 :EIG00041: 0.8250415 0.8257990 0.9270649 1.0974319 1.1368351 :EIG00046: 1.1368351 1.1624413 1.2066114 1.2195291 1.2195291 :EIG00051: 1.3338501 1.3739748 1.5010030 1.5082046 1.5082046 :EIG00056: 1.6336633 1.6336633 1.6420379 1.7083391 1.7083391 :EIG00061: 1.7564240 1.7745104 1.8146129 1.9697417 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178410 2.00000000 :BAN00025: 25 0.140764 0.207463 2.00000000 :BAN00026: 26 0.182044 0.245726 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217575 0.298547 2.00000000 :BAN00029: 29 0.223767 0.316679 2.00000000 :BAN00030: 30 0.232059 0.349505 1.95517851 :BAN00031: 31 0.288440 0.367086 1.88912080 :BAN00032: 32 0.288521 0.371119 1.86195586 :BAN00033: 33 0.323957 0.460606 0.18061446 :BAN00034: 34 0.324707 0.484717 0.11313036 :BAN00035: 35 0.404351 0.577969 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614610 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156414 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.613490 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780567 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999996 :SUM : SUM OF EIGENVALUES = -94.527993754 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839051 Ry :2S 001: 2S -59.370548968 Ry :2PP001: 2P* -51.072521202 Ry :2P 001: 2P -50.155118405 Ry :3S 001: 3S -6.037974287 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.706 0.000 0.000 547.706 :1S 002: 1S -860.283124104 Ry :2S 002: 2S -108.415048965 Ry :2PP002: 2P* -96.771661705 Ry :2P 002: 2P -94.084369398 Ry :3S 002: 3S -13.171779100 Ry :3PP002: 3P* -9.260725418 Ry :3P 002: 3P -8.891669358 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960987 0.000000 14883.125897 14889.086884 :RTO002: 2 39.156851 0.000000 34991.583040 35030.739891 :RTO003: 3 13.991899 0.000000 0.000000 13.991899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499881 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486708 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534094 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486322 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191905 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0005516 for atom 1 spin 1) 0.0002030 :BIG check (qbig,qrms,qtot) 0.184D-03 0.226D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.534D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.581D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 0.9998 Expected 0.0081 Next 0.0073 All 0.9992 :INFO : Bounds 0.510D-01 0.200D+00 0.136D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.107 RED 1.000 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.510D-01 0.733D-02 :DIRP : |BROYD|= 0.984D-05 |PRATT|= 0.636D-04 ANGLE= 59.3 DEGREES :DIRB : |BROYD|= 0.269D-04 |PRATT|= 0.417D-03 ANGLE= 67.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554719 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191895 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.029 0.000 0.000 -145.029 partial forces :FOR003: 3.ATOM 16.485 0.000 0.000 -16.485 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 -145.029 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.485 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 -145.029000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.485000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE265:265. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50576 *10**21 V / m**2 V20 TOT/SRF= 0.43800 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25288 0.00000 0.00000 -0.25288 0.00000 0.00000 0.00000 -0.25288 0.00000 0.00000 -0.25288 0.00000 0.00000 0.00000 0.50576 0.00000 0.00000 0.50576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74426 *10**21 V / m**2 V20 TOT/SRF= -4.10865 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37213 0.00000 0.00000 2.37213 0.00000 0.00000 0.00000 2.37213 0.00000 0.00000 2.37213 0.00000 0.00000 0.00000 -4.74426 0.00000 0.00000 -4.74426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11091 *10**21 V / m**2 V20 TOT/SRF= -0.09605 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 -0.11091 0.00000 0.00000 -0.11091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.740 0.000 0.000 -692.740 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.483 0.000 0.000 -16.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391671E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391671E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545736E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545736E-02 :DEN : DENSITY INTEGRALS = -5974.754964 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504072 -3.5504072 -3.5424299 -3.5424299 -3.5408573 :EIG00006: -3.5390477 -2.9737372 -2.9733695 -2.1788044 -2.1787520 :EIG00011: -2.1782176 -2.1780630 -2.1772816 -2.1772816 -2.1771494 :EIG00016: -2.1771494 -2.1761602 -2.1761228 -0.4962947 -0.3971098 :EIG00021: -0.0042559 0.0929145 0.1389993 0.1389993 0.1748765 :EIG00026: 0.2346175 0.2346175 0.2748019 0.2943303 0.3495043 :EIG00031: 0.3574239 0.3574239 0.3964442 0.4764203 0.5779687 :EIG00036: 0.5779687 0.6146096 0.7296945 0.7630626 0.8250417 :EIG00041: 0.8250417 0.8257988 0.9270650 1.0974323 1.1368351 :EIG00046: 1.1368351 1.1624413 1.2066116 1.2195292 1.2195292 :EIG00051: 1.3338503 1.3739748 1.5010031 1.5082049 1.5082049 :EIG00056: 1.6336635 1.6336635 1.6420375 1.7083390 1.7083390 :EIG00061: 1.7564240 1.7745101 1.8146131 1.9697421 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178410 2.00000000 :BAN00025: 25 0.140764 0.207463 2.00000000 :BAN00026: 26 0.182044 0.245726 2.00000000 :BAN00027: 27 0.209326 0.252047 2.00000000 :BAN00028: 28 0.217574 0.298547 2.00000000 :BAN00029: 29 0.223766 0.316679 2.00000000 :BAN00030: 30 0.232059 0.349505 1.95517862 :BAN00031: 31 0.288439 0.367086 1.88912021 :BAN00032: 32 0.288520 0.371118 1.86195625 :BAN00033: 33 0.323956 0.460606 0.18061485 :BAN00034: 34 0.324707 0.484717 0.11313008 :BAN00035: 35 0.404351 0.577969 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614610 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.613336 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780571 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528002959 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839645 Ry :2S 001: 2S -59.370549249 Ry :2PP001: 2P* -51.072521520 Ry :2P 001: 2P -50.155118718 Ry :3S 001: 3S -6.037974625 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.710 0.000 0.000 547.710 :1S 002: 1S -860.283124277 Ry :2S 002: 2S -108.415049119 Ry :2PP002: 2P* -96.771661866 Ry :2P 002: 2P -94.084369559 Ry :3S 002: 3S -13.171779082 Ry :3PP002: 3P* -9.260725399 Ry :3P 002: 3P -8.891669337 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960992 0.000000 14883.125804 14889.086795 :RTO002: 2 39.156853 0.000000 34991.583056 35030.739909 :RTO003: 3 13.991901 0.000000 0.000000 13.991901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499855 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556109 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486697 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554719 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191895 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DIS : CHARGE DISTANCE ( 0.0005523 for atom 1 spin 1) 0.0002030 :BIG check (qbig,qrms,qtot) 0.184D-03 0.226D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.534D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.567D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.194D+01 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.9966 Expected 0.0073 Next 0.0073 All 0.9999 :INFO : Bounds 0.510D-01 0.200D+00 0.136D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.278 RED 0.997 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.510D-01 0.735D-02 :DIRP : |BROYD|= 0.661D-06 |PRATT|= 0.658D-04 ANGLE= 122.4 DEGREES :DIRB : |BROYD|= 0.127D-05 |PRATT|= 0.418D-03 ANGLE= 117.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191896 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269895 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.030 0.000 0.000 -145.030 partial forces :FOR003: 3.ATOM 16.483 0.000 0.000 -16.483 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 -145.030 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.483 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 -145.030000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.483000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE266:266. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50576 *10**21 V / m**2 V20 TOT/SRF= 0.43800 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25288 0.00000 0.00000 -0.25288 0.00000 0.00000 0.00000 -0.25288 0.00000 0.00000 -0.25288 0.00000 0.00000 0.00000 0.50576 0.00000 0.00000 0.50576 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74427 *10**21 V / m**2 V20 TOT/SRF= -4.10866 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37213 0.00000 0.00000 2.37213 0.00000 0.00000 0.00000 2.37213 0.00000 0.00000 2.37213 0.00000 0.00000 0.00000 -4.74427 0.00000 0.00000 -4.74427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11091 *10**21 V / m**2 V20 TOT/SRF= -0.09605 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 0.05545 0.00000 0.00000 0.05545 0.00000 0.00000 0.00000 -0.11091 0.00000 0.00000 -0.11091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.739 0.000 0.000 -692.739 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.483 0.000 0.000 -16.483 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391673E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391673E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060701E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545737E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545737E-02 :DEN : DENSITY INTEGRALS = -5974.754966 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504072 -3.5504072 -3.5424299 -3.5424299 -3.5408573 :EIG00006: -3.5390476 -2.9737372 -2.9733695 -2.1788044 -2.1787520 :EIG00011: -2.1782176 -2.1780630 -2.1772816 -2.1772816 -2.1771494 :EIG00016: -2.1771494 -2.1761602 -2.1761228 -0.4962947 -0.3971098 :EIG00021: -0.0042559 0.0929145 0.1389994 0.1389994 0.1748766 :EIG00026: 0.2346175 0.2346175 0.2748019 0.2943303 0.3495044 :EIG00031: 0.3574240 0.3574240 0.3964442 0.4764203 0.5779688 :EIG00036: 0.5779688 0.6146096 0.7296945 0.7630626 0.8250417 :EIG00041: 0.8250417 0.8257989 0.9270650 1.0974323 1.1368351 :EIG00046: 1.1368351 1.1624413 1.2066116 1.2195292 1.2195292 :EIG00051: 1.3338503 1.3739748 1.5010031 1.5082049 1.5082049 :EIG00056: 1.6336635 1.6336635 1.6420376 1.7083390 1.7083390 :EIG00061: 1.7564240 1.7745102 1.8146131 1.9697421 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178410 2.00000000 :BAN00025: 25 0.140764 0.207463 2.00000000 :BAN00026: 26 0.182044 0.245726 2.00000000 :BAN00027: 27 0.209326 0.252047 2.00000000 :BAN00028: 28 0.217574 0.298547 2.00000000 :BAN00029: 29 0.223766 0.316679 2.00000000 :BAN00030: 30 0.232059 0.349505 1.95517861 :BAN00031: 31 0.288440 0.367086 1.88912027 :BAN00032: 32 0.288520 0.371118 1.86195622 :BAN00033: 33 0.323956 0.460606 0.18061479 :BAN00034: 34 0.324707 0.484717 0.11313010 :BAN00035: 35 0.404351 0.577969 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614610 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691322 0.863280 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.613357 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780570 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000007 :SUM : SUM OF EIGENVALUES = -94.527999176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839583 Ry :2S 001: 2S -59.370549196 Ry :2PP001: 2P* -51.072521465 Ry :2P 001: 2P -50.155118664 Ry :3S 001: 3S -6.037974584 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.710 0.000 0.000 547.710 :1S 002: 1S -860.283124277 Ry :2S 002: 2S -108.415049119 Ry :2PP002: 2P* -96.771661866 Ry :2P 002: 2P -94.084369559 Ry :3S 002: 3S -13.171779080 Ry :3PP002: 3P* -9.260725398 Ry :3P 002: 3P -8.891669335 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960992 0.000000 14883.125803 14889.086794 :RTO002: 2 39.156853 0.000000 34991.583055 35030.739908 :RTO003: 3 13.991901 0.000000 0.000000 13.991901 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486700 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99691 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191896 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000108 :DIS : CHARGE DISTANCE ( 0.0005536 for atom 1 spin 1) 0.0002034 :BIG check (qbig,qrms,qtot) 0.185D-03 0.227D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.535D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.175D+01 :INFO : Block 4 0.202D+01 :INFO : Dynamic rescale 0.447D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 1.0003 Expected 0.0073 Next 0.0066 All 1.0014 :INFO : Bounds 0.510D-01 0.200D+00 0.150D+02 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 4.472 RED 1.000 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.510D-01 0.665D-02 :DIRP : |BROYD|= 0.469D-05 |PRATT|= 0.686D-04 ANGLE= 85.7 DEGREES :DIRB : |BROYD|= 0.101D-04 |PRATT|= 0.418D-03 ANGLE= 126.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554720 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269892 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.029 0.000 0.000 -145.029 partial forces :FOR003: 3.ATOM 16.483 0.000 0.000 -16.483 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 -145.029 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.483 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 -145.029000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.483000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE267:267. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34435E+00 :EFG001: EFG = 0.50571 *10**21 V / m**2 V20 TOT/SRF= 0.43796 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25286 0.00000 0.00000 -0.25286 0.00000 0.00000 0.00000 -0.25286 0.00000 0.00000 -0.25286 0.00000 0.00000 0.00000 0.50571 0.00000 0.00000 0.50571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74435 *10**21 V / m**2 V20 TOT/SRF= -4.10873 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 2.37218 0.00000 0.00000 2.37218 0.00000 0.00000 0.00000 -4.74435 0.00000 0.00000 -4.74435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51426E+00 :EFG003: EFG = -0.11091 *10**21 V / m**2 V20 TOT/SRF= -0.09605 -0.00691 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 0.05546 0.00000 0.00000 0.05546 0.00000 0.00000 0.00000 -0.11091 0.00000 0.00000 -0.11091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.728 0.000 0.000 -692.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.484 0.000 0.000 -16.484 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391676E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391676E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545748E-02 :DEN : DENSITY INTEGRALS = -5974.754968 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54061 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07453 0.54061 -0.46607 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504070 -3.5504070 -3.5424297 -3.5424297 -3.5408568 :EIG00006: -3.5390472 -2.9737374 -2.9733697 -2.1788044 -2.1787520 :EIG00011: -2.1782176 -2.1780630 -2.1772816 -2.1772816 -2.1771494 :EIG00016: -2.1771494 -2.1761602 -2.1761228 -0.4962945 -0.3971097 :EIG00021: -0.0042558 0.0929148 0.1389997 0.1389997 0.1748768 :EIG00026: 0.2346178 0.2346178 0.2748022 0.2943307 0.3495045 :EIG00031: 0.3574242 0.3574242 0.3964444 0.4764204 0.5779689 :EIG00036: 0.5779689 0.6146097 0.7296947 0.7630628 0.8250418 :EIG00041: 0.8250418 0.8257991 0.9270650 1.0974322 1.1368352 :EIG00046: 1.1368352 1.1624414 1.2066116 1.2195293 1.2195293 :EIG00051: 1.3338503 1.3739749 1.5010032 1.5082049 1.5082049 :EIG00056: 1.6336635 1.6336635 1.6420379 1.7083392 1.7083392 :EIG00061: 1.7564241 1.7745104 1.8146131 1.9697420 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178410 2.00000000 :BAN00025: 25 0.140764 0.207463 2.00000000 :BAN00026: 26 0.182044 0.245726 2.00000000 :BAN00027: 27 0.209327 0.252047 2.00000000 :BAN00028: 28 0.217575 0.298547 2.00000000 :BAN00029: 29 0.223767 0.316679 2.00000000 :BAN00030: 30 0.232059 0.349505 1.95517852 :BAN00031: 31 0.288440 0.367086 1.88912066 :BAN00032: 32 0.288521 0.371119 1.86195600 :BAN00033: 33 0.323957 0.460606 0.18061462 :BAN00034: 34 0.324707 0.484717 0.11313020 :BAN00035: 35 0.404351 0.577969 0.00000000 :BAN00036: 36 0.404375 0.578099 0.00000000 :BAN00037: 37 0.614610 0.792985 0.00000000 :BAN00038: 38 0.626708 0.816545 0.00000000 :BAN00039: 39 0.691323 0.863281 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156417 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2279 0.0302 2.1446 4.3348 0.0000 1.3553 1.2645 1.2175 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1355 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.613447 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0200 0.0103 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780569 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0276 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131099 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527992286 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839871 Ry :2S 001: 2S -59.370549341 Ry :2PP001: 2P* -51.072521633 Ry :2P 001: 2P -50.155118830 Ry :3S 001: 3S -6.037974347 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.703 0.000 0.000 547.703 :1S 002: 1S -860.283124557 Ry :2S 002: 2S -108.415049308 Ry :2PP002: 2P* -96.771662072 Ry :2P 002: 2P -94.084369763 Ry :3S 002: 3S -13.171779073 Ry :3PP002: 3P* -9.260725389 Ry :3P 002: 3P -8.891669323 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.960988 0.000000 14883.125794 14889.086782 :RTO002: 2 39.156851 0.000000 34991.583025 35030.739876 :RTO003: 3 13.991902 0.000000 0.000000 13.991902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499871 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556091 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191769 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554720 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005526 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000459 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0005526 for atom 1 spin 1) 0.0002029 :BIG check (qbig,qrms,qtot) 0.184D-03 0.226D-03 0.203D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.534D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.530D+00 :INFO : Block 3 0.227D+01 :INFO : Block 4 0.296D+01 :INFO : Dynamic rescale 0.518D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 1.0008 Expected 0.0066 Next 0.5419 All 0.9995 :INFO : Bounds 0.510D-01 0.200D+00 0.185D+00 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 5.178 RED 1.001 PRED 0.007 NEXT 0.542 :INFO : DMIXM and Projections 0.510D-01 0.542D+00 :DIRP : |BROYD|= 0.202D-02 |PRATT|= 0.797D-04 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.375D-02 |PRATT|= 0.420D-03 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554313 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487456 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191854 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269894 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.025 0.000 0.000 -145.025 partial forces :FOR003: 3.ATOM 16.484 0.000 0.000 -16.484 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.025 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.484 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.025000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.484000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE268:268. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.49711 *10**21 V / m**2 V20 TOT/SRF= 0.43051 -0.00861 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24856 0.00000 0.00000 -0.24856 0.00000 0.00000 0.00000 -0.24856 0.00000 0.00000 -0.24856 0.00000 0.00000 0.00000 0.49711 0.00000 0.00000 0.49711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73443 *10**21 V / m**2 V20 TOT/SRF= -4.10014 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36721 0.00000 0.00000 2.36721 0.00000 0.00000 0.00000 2.36721 0.00000 0.00000 2.36721 0.00000 0.00000 0.00000 -4.73443 0.00000 0.00000 -4.73443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.025 0.000 0.000 -695.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.446 0.000 0.000 -16.446 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386187E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386187E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061678E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061678E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544249E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544249E-02 :DEN : DENSITY INTEGRALS = -5974.757995 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54076 -0.46612 v5,v5c,v5x -1.36818 -0.60047 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67545 v5,v5c,v5x 0.00276 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503699 -3.5503699 -3.5423917 -3.5423917 -3.5409363 :EIG00006: -3.5391266 -2.9737167 -2.9733490 -2.1787749 -2.1787225 :EIG00011: -2.1781875 -2.1780329 -2.1772568 -2.1772568 -2.1771246 :EIG00016: -2.1771246 -2.1761373 -2.1761000 -0.4963274 -0.3971250 :EIG00021: -0.0042598 0.0928963 0.1389472 0.1389472 0.1748780 :EIG00026: 0.2345816 0.2345816 0.2747608 0.2942623 0.3495311 :EIG00031: 0.3573855 0.3573855 0.3964818 0.4764344 0.5779687 :EIG00036: 0.5779687 0.6145904 0.7296795 0.7630424 0.8250510 :EIG00041: 0.8250510 0.8257635 0.9270647 1.0974771 1.1368168 :EIG00046: 1.1368168 1.1624416 1.2066255 1.2195305 1.2195305 :EIG00051: 1.3338623 1.3739450 1.5010041 1.5082271 1.5082271 :EIG00056: 1.6336700 1.6336700 1.6419653 1.7083082 1.7083082 :EIG00061: 1.7564149 1.7744556 1.8146283 1.9697791 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125112 0.178392 2.00000000 :BAN00025: 25 0.140733 0.207447 2.00000000 :BAN00026: 26 0.182022 0.245682 2.00000000 :BAN00027: 27 0.209315 0.252030 2.00000000 :BAN00028: 28 0.217533 0.298485 2.00000000 :BAN00029: 29 0.223701 0.316635 2.00000000 :BAN00030: 30 0.232027 0.349532 1.95527052 :BAN00031: 31 0.288400 0.367043 1.88883718 :BAN00032: 32 0.288493 0.371074 1.86198214 :BAN00033: 33 0.323909 0.460599 0.18076435 :BAN00034: 34 0.324660 0.484725 0.11314581 :BAN00035: 35 0.404345 0.577969 0.00000000 :BAN00036: 36 0.404369 0.578099 0.00000000 :BAN00037: 37 0.614590 0.792982 0.00000000 :BAN00038: 38 0.626725 0.816529 0.00000000 :BAN00039: 39 0.691321 0.863248 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156630 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2280 0.0302 2.1446 4.3348 0.0000 1.3555 1.2642 1.2173 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1575 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.577822 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6052 0.1383 0.0584 0.2459 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.781091 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131101 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528142422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5402780506 = 26.1647541831 sum_i Sigma_oo(i)*n(i)/2= 81.8133301054 *n/2= 81.8176904484 :EORB -0.628768080268 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443746781 Ry :2S 001: 2S -59.370458112 Ry :2PP001: 2P* -51.072428902 Ry :2P 001: 2P -50.155026269 Ry :3S 001: 3S -6.037968224 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.144 0.000 0.000 549.144 :1S 002: 1S -860.283078572 Ry :2S 002: 2S -108.415010345 Ry :2PP002: 2P* -96.771621981 Ry :2P 002: 2P -94.084329803 Ry :3S 002: 3S -13.171751272 Ry :3PP002: 3P* -9.260697626 Ry :3P 002: 3P -8.891641726 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961836 0.000000 14883.129407 14889.091243 :RTO002: 2 39.156777 0.000000 34991.586646 35030.743423 :RTO003: 3 13.991843 0.000000 0.000000 13.991843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558223 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485823 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190978 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554313 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487456 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191854 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001621 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000869 :DIS : CHARGE DISTANCE ( 0.0002729 for atom 1 spin 1) 0.0001740 :BIG check (qbig,qrms,qtot) 0.910D-04 0.134D-03 0.174D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.280D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.540D+00 :INFO : Block 3 0.190D+01 :INFO : Block 4 0.256D+01 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 0.8470 Expected 0.5419 Next 0.9598 All 0.5503 :INFO : Bounds 0.926D-01 0.200D+00 0.104D+00 0.926D-01 :DIRM : MEMORY 8/8 RESCALE 4.898 RED 0.847 PRED 0.542 NEXT 0.960 :INFO : DMIXM and Projections 0.926D-01 0.960D+00 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.148D-03 ANGLE= 116.3 DEGREES :DIRB : |BROYD|= 0.666D-03 |PRATT|= 0.419D-03 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532081 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554670 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191835 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269935 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.881 0.000 0.000 -145.881 partial forces :FOR003: 3.ATOM 16.446 0.000 0.000 -16.446 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 -145.881 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.446 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 -145.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.446000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE269:269. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.50083 *10**21 V / m**2 V20 TOT/SRF= 0.43373 -0.00858 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25041 0.00000 0.00000 -0.25041 0.00000 0.00000 0.00000 -0.25041 0.00000 0.00000 -0.25041 0.00000 0.00000 0.00000 0.50083 0.00000 0.00000 0.50083 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73544 *10**21 V / m**2 V20 TOT/SRF= -4.10101 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36772 0.00000 0.00000 2.36772 0.00000 0.00000 0.00000 2.36772 0.00000 0.00000 2.36772 0.00000 0.00000 0.00000 -4.73544 0.00000 0.00000 -4.73544 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09554 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 0.05516 0.00000 0.00000 0.05516 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.726 0.000 0.000 -694.726 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.488 0.000 0.000 -16.488 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385668E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385668E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544293E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544293E-02 :DEN : DENSITY INTEGRALS = -5974.760556 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54074 -0.46611 v5,v5c,v5x -1.36814 -0.60043 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67544 v5,v5c,v5x 0.00276 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503034 -3.5503034 -3.5423249 -3.5423249 -3.5408965 :EIG00006: -3.5390867 -2.9737268 -2.9733591 -2.1787834 -2.1787310 :EIG00011: -2.1781959 -2.1780413 -2.1772651 -2.1772651 -2.1771329 :EIG00016: -2.1771329 -2.1761456 -2.1761083 -0.4963249 -0.3971258 :EIG00021: -0.0042548 0.0929296 0.1389736 0.1389736 0.1749337 :EIG00026: 0.2345982 0.2345982 0.2747865 0.2942952 0.3495942 :EIG00031: 0.3574151 0.3574151 0.3965480 0.4764363 0.5779820 :EIG00036: 0.5779820 0.6145904 0.7297039 0.7630487 0.8250537 :EIG00041: 0.8250537 0.8257619 0.9270658 1.0974689 1.1368159 :EIG00046: 1.1368159 1.1624425 1.2066229 1.2195304 1.2195304 :EIG00051: 1.3338628 1.3739438 1.5010085 1.5082279 1.5082279 :EIG00056: 1.6336684 1.6336684 1.6419762 1.7083177 1.7083177 :EIG00061: 1.7564132 1.7744572 1.8146402 1.9697730 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178399 2.00000000 :BAN00025: 25 0.140747 0.207470 2.00000000 :BAN00026: 26 0.182043 0.245704 2.00000000 :BAN00027: 27 0.209366 0.252080 2.00000000 :BAN00028: 28 0.217570 0.298522 2.00000000 :BAN00029: 29 0.223732 0.316659 2.00000000 :BAN00030: 30 0.232040 0.349595 1.95534097 :BAN00031: 31 0.288445 0.367071 1.88865913 :BAN00032: 32 0.288541 0.371101 1.86193310 :BAN00033: 33 0.323954 0.460621 0.18086892 :BAN00034: 34 0.324704 0.484739 0.11319788 :BAN00035: 35 0.404386 0.577982 0.00000000 :BAN00036: 36 0.404409 0.578112 0.00000000 :BAN00037: 37 0.614590 0.792983 0.00000000 :BAN00038: 38 0.626726 0.816540 0.00000000 :BAN00039: 39 0.691331 0.863255 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155929 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3571 1.2633 1.2167 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.494716 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849537 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.789420 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619210 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131092 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526527610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443666861 Ry :2S 001: 2S -59.370379843 Ry :2PP001: 2P* -51.072350143 Ry :2P 001: 2P -50.154947563 Ry :3S 001: 3S -6.037908654 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.991 0.000 0.000 548.991 :1S 002: 1S -860.283090551 Ry :2S 002: 2S -108.415021163 Ry :2PP002: 2P* -96.771632994 Ry :2P 002: 2P -94.084340786 Ry :3S 002: 3S -13.171760007 Ry :3PP002: 3P* -9.260706300 Ry :3P 002: 3P -8.891650346 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961801 0.000000 14883.130222 14889.092024 :RTO002: 2 39.156720 0.000000 34991.586782 35030.743502 :RTO003: 3 13.991908 0.000000 0.000000 13.991908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505908 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551207 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488237 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532081 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554670 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191835 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000230 :DIS : CHARGE DISTANCE ( 0.0004175 for atom 1 spin 1) 0.0001700 :BIG check (qbig,qrms,qtot) 0.139D-03 0.173D-03 0.170D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.433D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.257D+01 :INFO : Block 2 0.542D+00 :INFO : Block 3 0.185D+01 :INFO : Block 4 0.251D+01 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 1.3770 Expected 0.9598 Next 0.4857 All 1.5085 :INFO : Bounds 0.614D-01 0.200D+00 0.206D+00 0.614D-01 :DIRM : MEMORY 8/8 RESCALE 4.763 RED 1.377 PRED 0.960 NEXT 0.486 :INFO : DMIXM and Projections 0.614D-01 0.486D+00 :DIRP : |BROYD|= 0.352D-03 |PRATT|= 0.113D-03 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.715D-03 |PRATT|= 0.418D-03 ANGLE= 52.6 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554534 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487315 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191817 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272821 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.735 0.000 0.000 -145.735 partial forces :FOR003: 3.ATOM 16.488 0.000 0.000 -16.488 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.735 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.488 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.735000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.488000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE270:270. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.50130 *10**21 V / m**2 V20 TOT/SRF= 0.43414 -0.00860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25065 0.00000 0.00000 -0.25065 0.00000 0.00000 0.00000 -0.25065 0.00000 0.00000 -0.25065 0.00000 0.00000 0.00000 0.50130 0.00000 0.00000 0.50130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73695 *10**21 V / m**2 V20 TOT/SRF= -4.10232 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36848 0.00000 0.00000 2.36848 0.00000 0.00000 0.00000 2.36848 0.00000 0.00000 2.36848 0.00000 0.00000 0.00000 -4.73695 0.00000 0.00000 -4.73695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11040 *10**21 V / m**2 V20 TOT/SRF= -0.09561 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 -0.11040 0.00000 0.00000 -0.11040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.540 0.000 0.000 -694.540 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.463 0.000 0.000 -16.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386930E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386930E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061264E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544510E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544510E-02 :DEN : DENSITY INTEGRALS = -5974.759010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54073 -0.46611 v5,v5c,v5x -1.36815 -0.60044 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67544 v5,v5c,v5x 0.00276 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503394 -3.5503394 -3.5423611 -3.5423611 -3.5409073 :EIG00006: -3.5390976 -2.9737261 -2.9733584 -2.1787814 -2.1787290 :EIG00011: -2.1781940 -2.1780393 -2.1772623 -2.1772623 -2.1771301 :EIG00016: -2.1771301 -2.1761425 -2.1761051 -0.4963210 -0.3971224 :EIG00021: -0.0042560 0.0929165 0.1389675 0.1389675 0.1749078 :EIG00026: 0.2345951 0.2345951 0.2747790 0.2942873 0.3495613 :EIG00031: 0.3574056 0.3574056 0.3965127 0.4764346 0.5779760 :EIG00036: 0.5779760 0.6145934 0.7296943 0.7630484 0.8250520 :EIG00041: 0.8250520 0.8257673 0.9270657 1.0974678 1.1368188 :EIG00046: 1.1368188 1.1624427 1.2066235 1.2195308 1.2195308 :EIG00051: 1.3338618 1.3739486 1.5010067 1.5082257 1.5082257 :EIG00056: 1.6336687 1.6336687 1.6419796 1.7083172 1.7083172 :EIG00061: 1.7564155 1.7744629 1.8146335 1.9697720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125127 0.178398 2.00000000 :BAN00025: 25 0.140745 0.207461 2.00000000 :BAN00026: 26 0.182036 0.245699 2.00000000 :BAN00027: 27 0.209344 0.252058 2.00000000 :BAN00028: 28 0.217557 0.298512 2.00000000 :BAN00029: 29 0.223725 0.316653 2.00000000 :BAN00030: 30 0.232038 0.349562 1.95529668 :BAN00031: 31 0.288428 0.367063 1.88877568 :BAN00032: 32 0.288521 0.371093 1.86195344 :BAN00033: 33 0.323938 0.460612 0.18080336 :BAN00034: 34 0.324688 0.484732 0.11317084 :BAN00035: 35 0.404367 0.577976 0.00000000 :BAN00036: 36 0.404391 0.578106 0.00000000 :BAN00037: 37 0.614593 0.792984 0.00000000 :BAN00038: 38 0.626724 0.816537 0.00000000 :BAN00039: 39 0.691327 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84246 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3571 1.2634 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1569 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.502017 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.789217 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131086 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527034254 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443719914 Ry :2S 001: 2S -59.370429892 Ry :2PP001: 2P* -51.072400852 Ry :2P 001: 2P -50.154998203 Ry :3S 001: 3S -6.037938203 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.856 0.000 0.000 548.856 :1S 002: 1S -860.283089248 Ry :2S 002: 2S -108.415019655 Ry :2PP002: 2P* -96.771631542 Ry :2P 002: 2P -94.084339333 Ry :3S 002: 3S -13.171757393 Ry :3PP002: 3P* -9.260703722 Ry :3P 002: 3P -8.891647766 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961752 0.000000 14883.128856 14889.090608 :RTO002: 2 39.156623 0.000000 34991.586135 35030.742758 :RTO003: 3 13.991899 0.000000 0.000000 13.991899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552596 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191929 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554534 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487315 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191817 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002184 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000396 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0002184 for atom 1 spin 1) 0.0000904 :BIG check (qbig,qrms,qtot) 0.728D-04 0.908D-04 0.904D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.116D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.335D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.182D+01 :INFO : Block 4 0.246D+01 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 0.8190 Expected 0.4857 Next 0.6217 All 0.7801 :INFO : Bounds 0.787D-01 0.200D+00 0.161D+00 0.787D-01 :DIRM : MEMORY 8/8 RESCALE 4.603 RED 0.819 PRED 0.486 NEXT 0.622 :INFO : DMIXM and Projections 0.787D-01 0.622D+00 :DIRP : |BROYD|= 0.159D-04 |PRATT|= 0.120D-03 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.590D-04 |PRATT|= 0.417D-03 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.079 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191813 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272850 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.684 0.000 0.000 -145.684 partial forces :FOR003: 3.ATOM 16.463 0.000 0.000 -16.463 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 -145.684 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.463 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 -145.684000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.463000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE271:271. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.50158 *10**21 V / m**2 V20 TOT/SRF= 0.43438 -0.00860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25079 0.00000 0.00000 -0.25079 0.00000 0.00000 0.00000 -0.25079 0.00000 0.00000 -0.25079 0.00000 0.00000 0.00000 0.50158 0.00000 0.00000 0.50158 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73724 *10**21 V / m**2 V20 TOT/SRF= -4.10257 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36862 0.00000 0.00000 2.36862 0.00000 0.00000 0.00000 2.36862 0.00000 0.00000 2.36862 0.00000 0.00000 0.00000 -4.73724 0.00000 0.00000 -4.73724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09561 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.527 0.000 0.000 -694.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.464 0.000 0.000 -16.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544519E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544519E-02 :DEN : DENSITY INTEGRALS = -5974.759055 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54073 -0.46611 v5,v5c,v5x -1.36815 -0.60044 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67544 v5,v5c,v5x 0.00276 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503367 -3.5503367 -3.5423584 -3.5423584 -3.5409061 :EIG00006: -3.5390964 -2.9737264 -2.9733587 -2.1787823 -2.1787299 :EIG00011: -2.1781948 -2.1780402 -2.1772631 -2.1772631 -2.1771309 :EIG00016: -2.1771309 -2.1761433 -2.1761059 -0.4963209 -0.3971224 :EIG00021: -0.0042557 0.0929182 0.1389686 0.1389686 0.1749105 :EIG00026: 0.2345958 0.2345958 0.2747800 0.2942886 0.3495640 :EIG00031: 0.3574067 0.3574067 0.3965157 0.4764347 0.5779763 :EIG00036: 0.5779763 0.6145934 0.7296953 0.7630486 0.8250523 :EIG00041: 0.8250523 0.8257672 0.9270657 1.0974673 1.1368189 :EIG00046: 1.1368189 1.1624428 1.2066233 1.2195308 1.2195308 :EIG00051: 1.3338617 1.3739486 1.5010070 1.5082257 1.5082257 :EIG00056: 1.6336687 1.6336687 1.6419803 1.7083177 1.7083177 :EIG00061: 1.7564154 1.7744631 1.8146341 1.9697716 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125128 0.178399 2.00000000 :BAN00025: 25 0.140745 0.207462 2.00000000 :BAN00026: 26 0.182037 0.245700 2.00000000 :BAN00027: 27 0.209346 0.252061 2.00000000 :BAN00028: 28 0.217559 0.298513 2.00000000 :BAN00029: 29 0.223726 0.316654 2.00000000 :BAN00030: 30 0.232039 0.349565 1.95529988 :BAN00031: 31 0.288430 0.367064 1.88876737 :BAN00032: 32 0.288523 0.371095 1.86195095 :BAN00033: 33 0.323939 0.460612 0.18080877 :BAN00034: 34 0.324690 0.484733 0.11317303 :BAN00035: 35 0.404369 0.577976 0.00000000 :BAN00036: 36 0.404393 0.578107 0.00000000 :BAN00037: 37 0.614593 0.792984 0.00000000 :BAN00038: 38 0.626724 0.816538 0.00000000 :BAN00039: 39 0.691327 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3571 1.2634 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1568 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.501587 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849493 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.789207 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619195 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131086 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526995366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443718158 Ry :2S 001: 2S -59.370427911 Ry :2PP001: 2P* -51.072398902 Ry :2P 001: 2P -50.154996251 Ry :3S 001: 3S -6.037935956 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.849 0.000 0.000 548.849 :1S 002: 1S -860.283090629 Ry :2S 002: 2S -108.415020863 Ry :2PP002: 2P* -96.771632780 Ry :2P 002: 2P -94.084340567 Ry :3S 002: 3S -13.171758274 Ry :3PP002: 3P* -9.260704597 Ry :3P 002: 3P -8.891648634 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961742 0.000000 14883.128896 14889.090637 :RTO002: 2 39.156636 0.000000 34991.586116 35030.742751 :RTO003: 3 13.991900 0.000000 0.000000 13.991900 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552455 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487793 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191953 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191813 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0002293 for atom 1 spin 1) 0.0000958 :BIG check (qbig,qrms,qtot) 0.764D-04 0.955D-04 0.958D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.116D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.337D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.179D+01 :INFO : Block 4 0.241D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0009 Expected 0.6217 Next 0.2640 All 1.0055 :INFO : Bounds 0.783D-01 0.200D+00 0.379D+00 0.783D-01 :DIRM : MEMORY 8/8 RESCALE 4.462 RED 1.001 PRED 0.622 NEXT 0.264 :INFO : DMIXM and Projections 0.783D-01 0.264D+00 :DIRP : |BROYD|= 0.695D-03 |PRATT|= 0.115D-03 ANGLE= 27.9 DEGREES :DIRB : |BROYD|= 0.244D-02 |PRATT|= 0.416D-03 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.078 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554739 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486982 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.678 0.000 0.000 -145.678 partial forces :FOR003: 3.ATOM 16.464 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.678 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.678000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.464000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE272:272. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51010 *10**21 V / m**2 V20 TOT/SRF= 0.44176 -0.00855 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25505 0.00000 0.00000 -0.25505 0.00000 0.00000 0.00000 -0.25505 0.00000 0.00000 -0.25505 0.00000 0.00000 0.00000 0.51010 0.00000 0.00000 0.51010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74934 *10**21 V / m**2 V20 TOT/SRF= -4.11305 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37467 0.00000 0.00000 2.37467 0.00000 0.00000 0.00000 2.37467 0.00000 0.00000 2.37467 0.00000 0.00000 0.00000 -4.74934 0.00000 0.00000 -4.74934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.449 0.000 0.000 -694.449 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.440 0.000 0.000 -16.440 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544975E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544975E-02 :DEN : DENSITY INTEGRALS = -5974.757256 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54072 -0.46611 v5,v5c,v5x -1.36812 -0.60041 -0.76772 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503294 -3.5503294 -3.5423513 -3.5423513 -3.5409247 :EIG00006: -3.5391151 -2.9737254 -2.9733577 -2.1787975 -2.1787451 :EIG00011: -2.1782100 -2.1780554 -2.1772748 -2.1772748 -2.1771427 :EIG00016: -2.1771427 -2.1761541 -2.1761167 -0.4963156 -0.3971212 :EIG00021: -0.0042489 0.0929320 0.1389709 0.1389709 0.1749320 :EIG00026: 0.2345985 0.2345985 0.2747760 0.2942840 0.3495760 :EIG00031: 0.3574066 0.3574066 0.3965334 0.4764379 0.5779709 :EIG00036: 0.5779709 0.6145969 0.7296989 0.7630484 0.8250603 :EIG00041: 0.8250603 0.8257670 0.9270651 1.0974663 1.1368221 :EIG00046: 1.1368221 1.1624476 1.2066265 1.2195318 1.2195318 :EIG00051: 1.3338616 1.3739513 1.5010099 1.5082291 1.5082291 :EIG00056: 1.6336717 1.6336717 1.6419865 1.7083245 1.7083245 :EIG00061: 1.7564153 1.7744644 1.8146414 1.9697713 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178401 2.00000000 :BAN00025: 25 0.140746 0.207463 2.00000000 :BAN00026: 26 0.182043 0.245703 2.00000000 :BAN00027: 27 0.209364 0.252073 2.00000000 :BAN00028: 28 0.217564 0.298510 2.00000000 :BAN00029: 29 0.223730 0.316651 2.00000000 :BAN00030: 30 0.232049 0.349577 1.95532107 :BAN00031: 31 0.288434 0.367065 1.88870308 :BAN00032: 32 0.288530 0.371096 1.86192758 :BAN00033: 33 0.323937 0.460612 0.18086952 :BAN00034: 34 0.324687 0.484737 0.11317876 :BAN00035: 35 0.404371 0.577971 0.00000000 :BAN00036: 36 0.404394 0.578102 0.00000000 :BAN00037: 37 0.614597 0.792986 0.00000000 :BAN00038: 38 0.626725 0.816540 0.00000000 :BAN00039: 39 0.691324 0.863261 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2273 0.0302 2.1447 4.3349 0.0000 1.3572 1.2633 1.2168 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4137 0.1355 6.1569 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.493790 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.788434 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131080 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527122837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443776182 Ry :2S 001: 2S -59.370470071 Ry :2PP001: 2P* -51.072443526 Ry :2P 001: 2P -50.155040646 Ry :3S 001: 3S -6.037939327 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.805 0.000 0.000 548.805 :1S 002: 1S -860.283118845 Ry :2S 002: 2S -108.415044844 Ry :2PP002: 2P* -96.771657569 Ry :2P 002: 2P -94.084365253 Ry :3S 002: 3S -13.171771964 Ry :3PP002: 3P* -9.260718218 Ry :3P 002: 3P -8.891662078 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961547 0.000000 14883.127925 14889.089472 :RTO002: 2 39.156801 0.000000 34991.584680 35030.741482 :RTO003: 3 13.991873 0.000000 0.000000 13.991873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487980 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554739 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486982 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001918 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000335 :DIS : CHARGE DISTANCE ( 0.0001918 for atom 1 spin 1) 0.0001025 :BIG check (qbig,qrms,qtot) 0.639D-04 0.863D-04 0.102D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.743D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.240D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.169D+01 :INFO : Block 4 0.234D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.6786 Expected 0.2640 Next 0.3548 All 0.7080 :INFO : Bounds 0.111D+00 0.200D+00 0.282D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.363 RED 0.679 PRED 0.264 NEXT 0.355 :INFO : DMIXM and Projections 0.111D+00 0.355D+00 :DIRP : |BROYD|= 0.438D-04 |PRATT|= 0.102D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.415D-03 ANGLE= 79.0 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533206 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554727 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487003 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272846 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.644 0.000 0.000 -145.644 partial forces :FOR003: 3.ATOM 16.440 0.000 0.000 -16.440 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.644 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.440 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.644000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.440000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE273:273. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51033 *10**21 V / m**2 V20 TOT/SRF= 0.44196 -0.00856 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25517 0.00000 0.00000 -0.25517 0.00000 0.00000 0.00000 -0.25517 0.00000 0.00000 -0.25517 0.00000 0.00000 0.00000 0.51033 0.00000 0.00000 0.51033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75019 *10**21 V / m**2 V20 TOT/SRF= -4.11379 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37510 0.00000 0.00000 2.37510 0.00000 0.00000 0.00000 2.37510 0.00000 0.00000 2.37510 0.00000 0.00000 0.00000 -4.75019 0.00000 0.00000 -4.75019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.515 0.000 0.000 -694.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.441 0.000 0.000 -16.441 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388910E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058407E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058407E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545024E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545024E-02 :DEN : DENSITY INTEGRALS = -5974.757448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54072 -0.46611 v5,v5c,v5x -1.36812 -0.60041 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503307 -3.5503307 -3.5423526 -3.5423526 -3.5409241 :EIG00006: -3.5391145 -2.9737223 -2.9733546 -2.1787953 -2.1787429 :EIG00011: -2.1782078 -2.1780532 -2.1772725 -2.1772725 -2.1771403 :EIG00016: -2.1771403 -2.1761517 -2.1761143 -0.4963156 -0.3971209 :EIG00021: -0.0042492 0.0929306 0.1389708 0.1389708 0.1749304 :EIG00026: 0.2345984 0.2345984 0.2747763 0.2942843 0.3495742 :EIG00031: 0.3574066 0.3574066 0.3965318 0.4764382 0.5779713 :EIG00036: 0.5779713 0.6145972 0.7296982 0.7630488 0.8250600 :EIG00041: 0.8250600 0.8257678 0.9270652 1.0974667 1.1368224 :EIG00046: 1.1368224 1.1624482 1.2066273 1.2195322 1.2195322 :EIG00051: 1.3338620 1.3739518 1.5010093 1.5082289 1.5082289 :EIG00056: 1.6336718 1.6336718 1.6419858 1.7083246 1.7083246 :EIG00061: 1.7564160 1.7744648 1.8146412 1.9697715 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125138 0.178401 2.00000000 :BAN00025: 25 0.140747 0.207463 2.00000000 :BAN00026: 26 0.182043 0.245703 2.00000000 :BAN00027: 27 0.209362 0.252072 2.00000000 :BAN00028: 28 0.217564 0.298510 2.00000000 :BAN00029: 29 0.223730 0.316652 2.00000000 :BAN00030: 30 0.232048 0.349575 1.95531779 :BAN00031: 31 0.288433 0.367065 1.88871239 :BAN00032: 32 0.288528 0.371096 1.86192911 :BAN00033: 33 0.323936 0.460612 0.18086324 :BAN00034: 34 0.324687 0.484737 0.11317747 :BAN00035: 35 0.404371 0.577971 0.00000000 :BAN00036: 36 0.404394 0.578102 0.00000000 :BAN00037: 37 0.614597 0.792986 0.00000000 :BAN00038: 38 0.626725 0.816540 0.00000000 :BAN00039: 39 0.691325 0.863261 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2273 0.0302 2.1447 4.3349 0.0000 1.3572 1.2633 1.2168 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4137 0.1355 6.1569 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.494370 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849508 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.788433 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131080 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527082368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443773614 Ry :2S 001: 2S -59.370469054 Ry :2PP001: 2P* -51.072442284 Ry :2P 001: 2P -50.155039425 Ry :3S 001: 3S -6.037939982 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.834 0.000 0.000 548.834 :1S 002: 1S -860.283114281 Ry :2S 002: 2S -108.415040758 Ry :2PP002: 2P* -96.771653385 Ry :2P 002: 2P -94.084361082 Ry :3S 002: 3S -13.171769536 Ry :3PP002: 3P* -9.260715808 Ry :3P 002: 3P -8.891659702 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961554 0.000000 14883.128120 14889.089674 :RTO002: 2 39.156777 0.000000 34991.584476 35030.741253 :RTO003: 3 13.991856 0.000000 0.000000 13.991856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552326 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487945 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533206 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554727 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487003 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000777 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000306 :DIS : CHARGE DISTANCE ( 0.0001874 for atom 1 spin 1) 0.0000986 :BIG check (qbig,qrms,qtot) 0.625D-04 0.838D-04 0.986D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.722D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.237D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.161D+01 :INFO : Block 4 0.228D+01 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 0.9778 Expected 0.3548 Next 0.2715 All 0.9840 :INFO : Bounds 0.112D+00 0.200D+00 0.368D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 4.274 RED 0.978 PRED 0.355 NEXT 0.272 :INFO : DMIXM and Projections 0.112D+00 0.272D+00 :DIRP : |BROYD|= 0.199D-03 |PRATT|= 0.988D-04 ANGLE= 65.4 DEGREES :DIRB : |BROYD|= 0.547D-03 |PRATT|= 0.415D-03 ANGLE= 88.7 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487096 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191832 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.681 0.000 0.000 -145.681 partial forces :FOR003: 3.ATOM 16.441 0.000 0.000 -16.441 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 -145.681 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.441 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 -145.681000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.441000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE274:274. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51171 *10**21 V / m**2 V20 TOT/SRF= 0.44315 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25585 0.00000 0.00000 -0.25585 0.00000 0.00000 0.00000 -0.25585 0.00000 0.00000 -0.25585 0.00000 0.00000 0.00000 0.51171 0.00000 0.00000 0.51171 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75388 *10**21 V / m**2 V20 TOT/SRF= -4.11698 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37694 0.00000 0.00000 2.37694 0.00000 0.00000 0.00000 2.37694 0.00000 0.00000 2.37694 0.00000 0.00000 0.00000 -4.75388 0.00000 0.00000 -4.75388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.742 0.000 0.000 -694.742 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.453 0.000 0.000 -16.453 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389230E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389230E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057776E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057776E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545268E-02 :DEN : DENSITY INTEGRALS = -5974.758482 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54072 -0.46610 v5,v5c,v5x -1.36813 -0.60042 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503321 -3.5503321 -3.5423540 -3.5423540 -3.5409161 :EIG00006: -3.5391064 -2.9737097 -2.9733420 -2.1787869 -2.1787345 :EIG00011: -2.1781994 -2.1780448 -2.1772635 -2.1772635 -2.1771313 :EIG00016: -2.1771313 -2.1761423 -2.1761049 -0.4963151 -0.3971196 :EIG00021: -0.0042505 0.0929270 0.1389735 0.1389735 0.1749267 :EIG00026: 0.2346001 0.2346001 0.2747805 0.2942898 0.3495703 :EIG00031: 0.3574094 0.3574094 0.3965289 0.4764391 0.5779742 :EIG00036: 0.5779742 0.6145987 0.7296971 0.7630514 0.8250583 :EIG00041: 0.8250583 0.8257716 0.9270653 1.0974666 1.1368238 :EIG00046: 1.1368238 1.1624509 1.2066299 1.2195340 1.2195340 :EIG00051: 1.3338635 1.3739540 1.5010066 1.5082276 1.5082276 :EIG00056: 1.6336714 1.6336714 1.6419847 1.7083262 1.7083262 :EIG00061: 1.7564187 1.7744675 1.8146406 1.9697708 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125136 0.178403 2.00000000 :BAN00025: 25 0.140749 0.207465 2.00000000 :BAN00026: 26 0.182043 0.245705 2.00000000 :BAN00027: 27 0.209360 0.252071 2.00000000 :BAN00028: 28 0.217565 0.298515 2.00000000 :BAN00029: 29 0.223732 0.316655 2.00000000 :BAN00030: 30 0.232047 0.349571 1.95530661 :BAN00031: 31 0.288434 0.367068 1.88874659 :BAN00032: 32 0.288528 0.371099 1.86193219 :BAN00033: 33 0.323940 0.460614 0.18083896 :BAN00034: 34 0.324691 0.484737 0.11317564 :BAN00035: 35 0.404372 0.577974 0.00000000 :BAN00036: 36 0.404395 0.578105 0.00000000 :BAN00037: 37 0.614599 0.792988 0.00000000 :BAN00038: 38 0.626726 0.816540 0.00000000 :BAN00039: 39 0.691326 0.863262 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156038 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2273 0.0302 2.1447 4.3349 0.0000 1.3571 1.2633 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4137 0.1355 6.1569 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.497273 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849504 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.788456 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619203 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131083 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526814495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443753778 Ry :2S 001: 2S -59.370457528 Ry :2PP001: 2P* -51.072429555 Ry :2P 001: 2P -50.155026810 Ry :3S 001: 3S -6.037937968 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.920 0.000 0.000 548.920 :1S 002: 1S -860.283096287 Ry :2S 002: 2S -108.415024570 Ry :2PP002: 2P* -96.771636816 Ry :2P 002: 2P -94.084344558 Ry :3S 002: 3S -13.171760202 Ry :3PP002: 3P* -9.260706544 Ry :3P 002: 3P -8.891650576 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961564 0.000000 14883.129207 14889.090771 :RTO002: 2 39.156678 0.000000 34991.583562 35030.740240 :RTO003: 3 13.991787 0.000000 0.000000 13.991787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504533 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487904 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192030 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487096 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191832 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000702 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000259 :DIS : CHARGE DISTANCE ( 0.0001922 for atom 1 spin 1) 0.0000961 :BIG check (qbig,qrms,qtot) 0.641D-04 0.842D-04 0.961D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.667D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.238D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.559D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.219D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 0.9649 Expected 0.2715 Next 0.2637 All 1.0000 :INFO : Bounds 0.112D+00 0.200D+00 0.379D+00 0.112D+00 :DIRM : MEMORY 8/8 RESCALE 4.208 RED 0.965 PRED 0.272 NEXT 0.264 :INFO : DMIXM and Projections 0.112D+00 0.264D+00 :DIRP : |BROYD|= 0.220D-04 |PRATT|= 0.899D-04 ANGLE= 94.1 DEGREES :DIRB : |BROYD|= 0.712D-04 |PRATT|= 0.414D-03 ANGLE= 124.0 DEGREES MSEC1 MIXING SCHEME WITH 0.112 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554692 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487106 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191857 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.822 0.000 0.000 -145.822 partial forces :FOR003: 3.ATOM 16.453 0.000 0.000 -16.453 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 -145.822 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.453 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 -145.822000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.453000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE275:275. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51243 *10**21 V / m**2 V20 TOT/SRF= 0.44378 -0.00860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25621 0.00000 0.00000 -0.25621 0.00000 0.00000 0.00000 -0.25621 0.00000 0.00000 -0.25621 0.00000 0.00000 0.00000 0.51243 0.00000 0.00000 0.51243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75420 *10**21 V / m**2 V20 TOT/SRF= -4.11726 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37710 0.00000 0.00000 2.37710 0.00000 0.00000 0.00000 2.37710 0.00000 0.00000 2.37710 0.00000 0.00000 0.00000 -4.75420 0.00000 0.00000 -4.75420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.724 0.000 0.000 -694.724 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.454 0.000 0.000 -16.454 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057708E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057708E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545294E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545294E-02 :DEN : DENSITY INTEGRALS = -5974.758459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54071 -0.46610 v5,v5c,v5x -1.36813 -0.60042 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503312 -3.5503312 -3.5423531 -3.5423531 -3.5409164 :EIG00006: -3.5391067 -2.9737102 -2.9733425 -2.1787877 -2.1787353 :EIG00011: -2.1782002 -2.1780456 -2.1772642 -2.1772642 -2.1771320 :EIG00016: -2.1771320 -2.1761429 -2.1761056 -0.4963151 -0.3971197 :EIG00021: -0.0042507 0.0929274 0.1389737 0.1389737 0.1749275 :EIG00026: 0.2346002 0.2346002 0.2747803 0.2942897 0.3495712 :EIG00031: 0.3574096 0.3574096 0.3965299 0.4764391 0.5779741 :EIG00036: 0.5779741 0.6145988 0.7296974 0.7630513 0.8250583 :EIG00041: 0.8250583 0.8257714 0.9270652 1.0974663 1.1368239 :EIG00046: 1.1368239 1.1624512 1.2066300 1.2195340 1.2195340 :EIG00051: 1.3338635 1.3739540 1.5010064 1.5082273 1.5082273 :EIG00056: 1.6336712 1.6336712 1.6419847 1.7083264 1.7083264 :EIG00061: 1.7564187 1.7744674 1.8146408 1.9697705 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125137 0.178403 2.00000000 :BAN00025: 25 0.140749 0.207465 2.00000000 :BAN00026: 26 0.182044 0.245705 2.00000000 :BAN00027: 27 0.209361 0.252072 2.00000000 :BAN00028: 28 0.217565 0.298515 2.00000000 :BAN00029: 29 0.223732 0.316655 2.00000000 :BAN00030: 30 0.232047 0.349572 1.95530803 :BAN00031: 31 0.288434 0.367068 1.88874262 :BAN00032: 32 0.288529 0.371099 1.86193130 :BAN00033: 33 0.323940 0.460614 0.18084164 :BAN00034: 34 0.324691 0.484737 0.11317640 :BAN00035: 35 0.404372 0.577974 0.00000000 :BAN00036: 36 0.404396 0.578105 0.00000000 :BAN00037: 37 0.614599 0.792988 0.00000000 :BAN00038: 38 0.626726 0.816541 0.00000000 :BAN00039: 39 0.691326 0.863262 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156034 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2273 0.0302 2.1447 4.3349 0.0000 1.3571 1.2633 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4137 0.1355 6.1569 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.496914 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.788433 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131083 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526819301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443751939 Ry :2S 001: 2S -59.370456238 Ry :2PP001: 2P* -51.072428180 Ry :2P 001: 2P -50.155025443 Ry :3S 001: 3S -6.037937445 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.902 0.000 0.000 548.902 :1S 002: 1S -860.283098394 Ry :2S 002: 2S -108.415026306 Ry :2PP002: 2P* -96.771638624 Ry :2P 002: 2P -94.084346356 Ry :3S 002: 3S -13.171760990 Ry :3PP002: 3P* -9.260707320 Ry :3P 002: 3P -8.891651335 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961561 0.000000 14883.129381 14889.090942 :RTO002: 2 39.156675 0.000000 34991.583520 35030.740195 :RTO003: 3 13.991791 0.000000 0.000000 13.991791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504564 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552262 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487916 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554692 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487106 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191857 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001949 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0001949 for atom 1 spin 1) 0.0000960 :BIG check (qbig,qrms,qtot) 0.650D-04 0.850D-04 0.960D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.669D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.242D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.151D+01 :INFO : Block 4 0.213D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 1.0105 Expected 0.2637 Next 0.2452 All 1.0164 :INFO : Bounds 0.111D+00 0.200D+00 0.408D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 1.010 PRED 0.264 NEXT 0.245 :INFO : DMIXM and Projections 0.111D+00 0.245D+00 :DIRP : |BROYD|= 0.108D-03 |PRATT|= 0.875D-04 ANGLE= 103.4 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.414D-03 ANGLE= 130.6 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532416 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487149 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191982 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272847 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.822 0.000 0.000 -145.822 partial forces :FOR003: 3.ATOM 16.454 0.000 0.000 -16.454 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.822 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.454 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.822000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.454000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE276:276. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51661 *10**21 V / m**2 V20 TOT/SRF= 0.44740 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25830 0.00000 0.00000 -0.25830 0.00000 0.00000 0.00000 -0.25830 0.00000 0.00000 -0.25830 0.00000 0.00000 0.00000 0.51661 0.00000 0.00000 0.51661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75550 *10**21 V / m**2 V20 TOT/SRF= -4.11838 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37775 0.00000 0.00000 2.37775 0.00000 0.00000 0.00000 2.37775 0.00000 0.00000 2.37775 0.00000 0.00000 0.00000 -4.75550 0.00000 0.00000 -4.75550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.594 0.000 0.000 -694.594 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.459 0.000 0.000 -16.459 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389377E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389377E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057443E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057443E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545403E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545403E-02 :DEN : DENSITY INTEGRALS = -5974.758231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46609 v5,v5c,v5x -1.36812 -0.60042 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503250 -3.5503250 -3.5423469 -3.5423469 -3.5409197 :EIG00006: -3.5391101 -2.9737141 -2.9733464 -2.1787930 -2.1787406 :EIG00011: -2.1782055 -2.1780509 -2.1772689 -2.1772689 -2.1771367 :EIG00016: -2.1771367 -2.1761474 -2.1761100 -0.4963149 -0.3971202 :EIG00021: -0.0042512 0.0929314 0.1389746 0.1389746 0.1749335 :EIG00026: 0.2346006 0.2346006 0.2747787 0.2942884 0.3495780 :EIG00031: 0.3574105 0.3574105 0.3965367 0.4764386 0.5779732 :EIG00036: 0.5779732 0.6145992 0.7297001 0.7630501 0.8250582 :EIG00041: 0.8250582 0.8257699 0.9270644 1.0974642 1.1368240 :EIG00046: 1.1368240 1.1624521 1.2066299 1.2195336 1.2195336 :EIG00051: 1.3338629 1.3739538 1.5010059 1.5082261 1.5082261 :EIG00056: 1.6336704 1.6336704 1.6419855 1.7083279 1.7083279 :EIG00061: 1.7564177 1.7744665 1.8146417 1.9697686 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178403 2.00000000 :BAN00025: 25 0.140749 0.207465 2.00000000 :BAN00026: 26 0.182045 0.245705 2.00000000 :BAN00027: 27 0.209366 0.252076 2.00000000 :BAN00028: 28 0.217567 0.298514 2.00000000 :BAN00029: 29 0.223734 0.316654 2.00000000 :BAN00030: 30 0.232048 0.349579 1.95531925 :BAN00031: 31 0.288436 0.367069 1.88871072 :BAN00032: 32 0.288531 0.371100 1.86192474 :BAN00033: 33 0.323941 0.460614 0.18086357 :BAN00034: 34 0.324692 0.484738 0.11318172 :BAN00035: 35 0.404374 0.577973 0.00000000 :BAN00036: 36 0.404397 0.578104 0.00000000 :BAN00037: 37 0.614599 0.792988 0.00000000 :BAN00038: 38 0.626726 0.816542 0.00000000 :BAN00039: 39 0.691326 0.863263 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84248 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2273 0.0302 2.1447 4.3349 0.0000 1.3572 1.2633 1.2168 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4137 0.1355 6.1568 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.494079 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849514 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.788304 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619208 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131085 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526861060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443744902 Ry :2S 001: 2S -59.370450953 Ry :2PP001: 2P* -51.072422614 Ry :2P 001: 2P -50.155019907 Ry :3S 001: 3S -6.037934379 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.794 0.000 0.000 548.794 :1S 002: 1S -860.283111115 Ry :2S 002: 2S -108.415036936 Ry :2PP002: 2P* -96.771649654 Ry :2P 002: 2P -94.084357329 Ry :3S 002: 3S -13.171766315 Ry :3PP002: 3P* -9.260712579 Ry :3P 002: 3P -8.891656490 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961539 0.000000 14883.130312 14889.091851 :RTO002: 2 39.156671 0.000000 34991.583369 35030.740040 :RTO003: 3 13.991820 0.000000 0.000000 13.991820 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504748 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192081 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532416 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487149 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191982 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000683 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000132 :DIS : CHARGE DISTANCE ( 0.0002124 for atom 1 spin 1) 0.0000980 :BIG check (qbig,qrms,qtot) 0.708D-04 0.912D-04 0.980D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.704D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.268D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.566D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.212D+01 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 1.0810 Expected 0.2452 Next 0.2224 All 1.1066 :INFO : Bounds 0.999D-01 0.200D+00 0.450D+00 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 4.100 RED 1.081 PRED 0.245 NEXT 0.222 :INFO : DMIXM and Projections 0.999D-01 0.222D+00 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.823D-04 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.424D-03 |PRATT|= 0.414D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532652 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.800 0.000 0.000 -145.800 partial forces :FOR003: 3.ATOM 16.459 0.000 0.000 -16.459 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.800 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.459 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.800000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.459000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE277:277. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.51187 *10**21 V / m**2 V20 TOT/SRF= 0.44329 -0.00860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25593 0.00000 0.00000 -0.25593 0.00000 0.00000 0.00000 -0.25593 0.00000 0.00000 -0.25593 0.00000 0.00000 0.00000 0.51187 0.00000 0.00000 0.51187 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75427 *10**21 V / m**2 V20 TOT/SRF= -4.11732 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37713 0.00000 0.00000 2.37713 0.00000 0.00000 0.00000 2.37713 0.00000 0.00000 2.37713 0.00000 0.00000 0.00000 -4.75427 0.00000 0.00000 -4.75427 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.731 0.000 0.000 -694.731 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.450 0.000 0.000 -16.450 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057580E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545283E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545283E-02 :DEN : DENSITY INTEGRALS = -5974.758432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54072 -0.46610 v5,v5c,v5x -1.36813 -0.60043 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503314 -3.5503314 -3.5423533 -3.5423533 -3.5409166 :EIG00006: -3.5391069 -2.9737119 -2.9733443 -2.1787883 -2.1787359 :EIG00011: -2.1782008 -2.1780462 -2.1772648 -2.1772648 -2.1771327 :EIG00016: -2.1771327 -2.1761436 -2.1761062 -0.4963161 -0.3971199 :EIG00021: -0.0042509 0.0929257 0.1389723 0.1389723 0.1749257 :EIG00026: 0.2345993 0.2345993 0.2747801 0.2942888 0.3495702 :EIG00031: 0.3574087 0.3574087 0.3965292 0.4764394 0.5779745 :EIG00036: 0.5779745 0.6145982 0.7296963 0.7630513 0.8250582 :EIG00041: 0.8250582 0.8257709 0.9270654 1.0974676 1.1368233 :EIG00046: 1.1368233 1.1624516 1.2066306 1.2195340 1.2195340 :EIG00051: 1.3338639 1.3739531 1.5010060 1.5082279 1.5082279 :EIG00056: 1.6336713 1.6336713 1.6419821 1.7083253 1.7083253 :EIG00061: 1.7564190 1.7744658 1.8146410 1.9697717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178402 2.00000000 :BAN00025: 25 0.140748 0.207464 2.00000000 :BAN00026: 26 0.182043 0.245704 2.00000000 :BAN00027: 27 0.209359 0.252071 2.00000000 :BAN00028: 28 0.217564 0.298514 2.00000000 :BAN00029: 29 0.223730 0.316655 2.00000000 :BAN00030: 30 0.232046 0.349571 1.95530735 :BAN00031: 31 0.288433 0.367067 1.88874479 :BAN00032: 32 0.288527 0.371098 1.86193364 :BAN00033: 33 0.323939 0.460614 0.18083849 :BAN00034: 34 0.324690 0.484737 0.11317573 :BAN00035: 35 0.404372 0.577974 0.00000000 :BAN00036: 36 0.404396 0.578105 0.00000000 :BAN00037: 37 0.614598 0.792988 0.00000000 :BAN00038: 38 0.626727 0.816540 0.00000000 :BAN00039: 39 0.691326 0.863261 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2273 0.0302 2.1447 4.3349 0.0000 1.3571 1.2633 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1569 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.496906 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849501 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616610.0201 0.0104 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.788442 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131084 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526868908 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443745950 Ry :2S 001: 2S -59.370451206 Ry :2PP001: 2P* -51.072422946 Ry :2P 001: 2P -50.155020229 Ry :3S 001: 3S -6.037937361 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.900 0.000 0.000 548.900 :1S 002: 1S -860.283102549 Ry :2S 002: 2S -108.415029792 Ry :2PP002: 2P* -96.771642265 Ry :2P 002: 2P -94.084349976 Ry :3S 002: 3S -13.171761757 Ry :3PP002: 3P* -9.260708065 Ry :3P 002: 3P -8.891652027 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961594 0.000000 14883.129378 14889.090972 :RTO002: 2 39.156669 0.000000 34991.583668 35030.740336 :RTO003: 3 13.991805 0.000000 0.000000 13.991805 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552346 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532652 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001938 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000182 :DIS : CHARGE DISTANCE ( 0.0001938 for atom 1 spin 1) 0.0000904 :BIG check (qbig,qrms,qtot) 0.646D-04 0.831D-04 0.904D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.660D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.240D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.558D+00 :INFO : Block 3 0.156D+01 :INFO : Block 4 0.226D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.9159 Expected 0.2224 Next 0.2155 All 0.8967 :INFO : Bounds 0.111D+00 0.200D+00 0.464D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.199 RED 0.916 PRED 0.222 NEXT 0.216 :INFO : DMIXM and Projections 0.111D+00 0.216D+00 :DIRP : |BROYD|= 0.601D-03 |PRATT|= 0.880D-04 ANGLE= 39.6 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.414D-03 ANGLE= 36.0 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534183 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554482 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.831 0.000 0.000 -145.831 partial forces :FOR003: 3.ATOM 16.450 0.000 0.000 -16.450 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.831 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.450 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.831000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.450000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE278:278. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49107 *10**21 V / m**2 V20 TOT/SRF= 0.42528 -0.00865 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24554 0.00000 0.00000 -0.24554 0.00000 0.00000 0.00000 -0.24554 0.00000 0.00000 -0.24554 0.00000 0.00000 0.00000 0.49107 0.00000 0.00000 0.49107 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75347 *10**21 V / m**2 V20 TOT/SRF= -4.11662 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37673 0.00000 0.00000 2.37673 0.00000 0.00000 0.00000 2.37673 0.00000 0.00000 2.37673 0.00000 0.00000 0.00000 -4.75347 0.00000 0.00000 -4.75347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.700 0.000 0.000 -694.700 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.375 0.000 0.000 -16.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389788E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389788E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056819E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056819E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545182E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545182E-02 :DEN : DENSITY INTEGRALS = -5974.757791 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54076 -0.46612 v5,v5c,v5x -1.36820 -0.60049 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67546 v5,v5c,v5x 0.00277 0.67822 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503854 -3.5503854 -3.5424074 -3.5424074 -3.5408896 :EIG00006: -3.5390798 -2.9737164 -2.9733487 -2.1787770 -2.1787246 :EIG00011: -2.1781896 -2.1780350 -2.1772544 -2.1772544 -2.1771222 :EIG00016: -2.1771222 -2.1761337 -2.1760963 -0.4963159 -0.3971143 :EIG00021: -0.0042501 0.0928909 0.1389657 0.1389657 0.1748713 :EIG00026: 0.2345962 0.2345962 0.2747919 0.2942994 0.3495100 :EIG00031: 0.3574011 0.3574011 0.3964689 0.4764414 0.5779792 :EIG00036: 0.5779792 0.6145970 0.7296731 0.7630613 0.8250558 :EIG00041: 0.8250558 0.8257841 0.9270706 1.0974788 1.1368233 :EIG00046: 1.1368233 1.1624524 1.2066347 1.2195361 1.2195361 :EIG00051: 1.3338672 1.3739551 1.5010037 1.5082331 1.5082331 :EIG00056: 1.6336745 1.6336745 1.6419722 1.7083157 1.7083157 :EIG00061: 1.7564299 1.7744700 1.8146330 1.9697830 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125113 0.178401 2.00000000 :BAN00025: 25 0.140748 0.207462 2.00000000 :BAN00026: 26 0.182031 0.245698 2.00000000 :BAN00027: 27 0.209313 0.252033 2.00000000 :BAN00028: 28 0.217552 0.298517 2.00000000 :BAN00029: 29 0.223719 0.316663 2.00000000 :BAN00030: 30 0.232034 0.349511 1.95520992 :BAN00031: 31 0.288416 0.367059 1.88902606 :BAN00032: 32 0.288501 0.371089 1.86198608 :BAN00033: 33 0.323929 0.460610 0.18064787 :BAN00034: 34 0.324679 0.484730 0.11313006 :BAN00035: 35 0.404359 0.577979 0.00000000 :BAN00036: 36 0.404383 0.578110 0.00000000 :BAN00037: 37 0.614597 0.792989 0.00000000 :BAN00038: 38 0.626731 0.816529 0.00000000 :BAN00039: 39 0.691328 0.863253 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2275 0.0302 2.1447 4.3349 0.0000 1.3570 1.2636 1.2169 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1355 6.1570 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.521018 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849420 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.788787 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1607 0.0644 0.1869 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131082 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527322503 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5411689097 = 26.1645354812 sum_i Sigma_oo(i)*n(i)/2= 81.8112429351 *n/2= 81.841666344 :EORB -0.632161518344 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443768379 Ry :2S 001: 2S -59.370471830 Ry :2PP001: 2P* -51.072443725 Ry :2P 001: 2P -50.155040975 Ry :3S 001: 3S -6.037964530 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.926 0.000 0.000 548.926 :1S 002: 1S -860.283095249 Ry :2S 002: 2S -108.415023880 Ry :2PP002: 2P* -96.771636314 Ry :2P 002: 2P -94.084344053 Ry :3S 002: 3S -13.171750548 Ry :3PP002: 3P* -9.260696948 Ry :3P 002: 3P -8.891640843 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961770 0.000000 14883.123404 14889.085174 :RTO002: 2 39.156603 0.000000 34991.584401 35030.741004 :RTO003: 3 13.991825 0.000000 0.000000 13.991825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502976 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487067 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534183 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554482 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000302 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0000302 for atom 1 spin 1) 0.0000247 :BIG check (qbig,qrms,qtot) 0.101D-04 0.181D-04 0.247D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.353D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.396D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 0.3956 Expected 0.2155 Next 0.8166 All 0.1921 :INFO : Bounds 0.223D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 3.815 RED 0.396 PRED 0.216 NEXT 0.817 :INFO : DMIXM and Projections 0.122D+00 0.817D+00 :DIRP : |BROYD|= 0.120D-03 |PRATT|= 0.470D-04 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.871D-04 ANGLE= 28.4 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534222 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487036 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191416 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272888 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.774 0.000 0.000 -145.774 partial forces :FOR003: 3.ATOM 16.375 0.000 0.000 -16.375 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 -145.774 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.375 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 -145.774000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.375000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE279:279. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.49291 *10**21 V / m**2 V20 TOT/SRF= 0.42688 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24646 0.00000 0.00000 -0.24646 0.00000 0.00000 0.00000 -0.24646 0.00000 0.00000 -0.24646 0.00000 0.00000 0.00000 0.49291 0.00000 0.00000 0.49291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75521 *10**21 V / m**2 V20 TOT/SRF= -4.11813 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37760 0.00000 0.00000 2.37760 0.00000 0.00000 0.00000 2.37760 0.00000 0.00000 2.37760 0.00000 0.00000 0.00000 -4.75521 0.00000 0.00000 -4.75521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00674 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.499 0.000 0.000 -694.499 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.367 0.000 0.000 -16.367 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390204E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390204E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056341E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056341E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545308E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545308E-02 :DEN : DENSITY INTEGRALS = -5974.757561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54076 -0.46612 v5,v5c,v5x -1.36820 -0.60049 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503895 -3.5503895 -3.5424116 -3.5424116 -3.5408873 :EIG00006: -3.5390776 -2.9737195 -2.9733518 -2.1787788 -2.1787264 :EIG00011: -2.1781915 -2.1780369 -2.1772555 -2.1772555 -2.1771233 :EIG00016: -2.1771233 -2.1761344 -2.1760971 -0.4963146 -0.3971134 :EIG00021: -0.0042501 0.0928900 0.1389668 0.1389668 0.1748685 :EIG00026: 0.2345970 0.2345970 0.2747930 0.2943013 0.3495062 :EIG00031: 0.3574016 0.3574016 0.3964646 0.4764409 0.5779787 :EIG00036: 0.5779787 0.6145980 0.7296725 0.7630623 0.8250552 :EIG00041: 0.8250552 0.8257855 0.9270707 1.0974774 1.1368242 :EIG00046: 1.1368242 1.1624538 1.2066352 1.2195361 1.2195361 :EIG00051: 1.3338666 1.3739561 1.5010030 1.5082321 1.5082321 :EIG00056: 1.6336739 1.6336739 1.6419738 1.7083168 1.7083168 :EIG00061: 1.7564309 1.7744715 1.8146322 1.9697819 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125112 0.178401 2.00000000 :BAN00025: 25 0.140748 0.207461 2.00000000 :BAN00026: 26 0.182031 0.245699 2.00000000 :BAN00027: 27 0.209311 0.252031 2.00000000 :BAN00028: 28 0.217552 0.298518 2.00000000 :BAN00029: 29 0.223721 0.316664 2.00000000 :BAN00030: 30 0.232034 0.349507 1.95520289 :BAN00031: 31 0.288416 0.367059 1.88904634 :BAN00032: 32 0.288501 0.371090 1.86198727 :BAN00033: 33 0.323929 0.460609 0.18063628 :BAN00034: 34 0.324680 0.484729 0.11312723 :BAN00035: 35 0.404358 0.577979 0.00000000 :BAN00036: 36 0.404382 0.578109 0.00000000 :BAN00037: 37 0.614598 0.792989 0.00000000 :BAN00038: 38 0.626731 0.816529 0.00000000 :BAN00039: 39 0.691328 0.863254 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156738 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2281 0.0302 2.1446 4.3348 0.0000 1.3557 1.2655 1.2169 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1576 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.609983 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849231 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.762052 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527593227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443771003 Ry :2S 001: 2S -59.370475014 Ry :2PP001: 2P* -51.072446827 Ry :2P 001: 2P -50.155044083 Ry :3S 001: 3S -6.037966818 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.776 0.000 0.000 548.776 :1S 002: 1S -860.283099539 Ry :2S 002: 2S -108.415027553 Ry :2PP002: 2P* -96.771640121 Ry :2P 002: 2P -94.084347843 Ry :3S 002: 3S -13.171752026 Ry :3PP002: 3P* -9.260698408 Ry :3P 002: 3P -8.891642264 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961799 0.000000 14883.123231 14889.085030 :RTO002: 2 39.158064 0.000000 34991.584053 35030.742117 :RTO003: 3 13.991825 0.000000 0.000000 13.991825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485179 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190891 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534222 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487036 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191416 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004642 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0004642 for atom 1 spin 1) 0.0002308 :BIG check (qbig,qrms,qtot) 0.155D-03 0.204D-03 0.231D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.507D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.143D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 9.3039 Expected 0.8166 Next 0.0816 All 10.8500 :INFO : Bounds 0.612D-01 0.200D+00 0.123D+01 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 3.900 RED 9.304 PRED 0.817 NEXT 0.082 :INFO : DMIXM and Projections 0.612D-01 0.816D-01 :DIRP : |BROYD|= 0.804D-04 |PRATT|= 0.709D-04 ANGLE= 86.3 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.476D-03 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534236 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554468 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487044 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269862 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.723 0.000 0.000 -145.723 partial forces :FOR003: 3.ATOM 16.367 0.000 0.000 -16.367 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.723 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.367 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.723000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.367000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE280:280. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49163 *10**21 V / m**2 V20 TOT/SRF= 0.42576 -0.00865 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24581 0.00000 0.00000 -0.24581 0.00000 0.00000 0.00000 -0.24581 0.00000 0.00000 -0.24581 0.00000 0.00000 0.00000 0.49163 0.00000 0.00000 0.49163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75391 *10**21 V / m**2 V20 TOT/SRF= -4.11701 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37695 0.00000 0.00000 2.37695 0.00000 0.00000 0.00000 2.37695 0.00000 0.00000 2.37695 0.00000 0.00000 0.00000 -4.75391 0.00000 0.00000 -4.75391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.593 0.000 0.000 -694.593 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389924E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389924E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056661E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056661E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545215E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545215E-02 :DEN : DENSITY INTEGRALS = -5974.757649 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54076 -0.46612 v5,v5c,v5x -1.36820 -0.60049 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503868 -3.5503868 -3.5424088 -3.5424088 -3.5408887 :EIG00006: -3.5390790 -2.9737187 -2.9733510 -2.1787782 -2.1787258 :EIG00011: -2.1781908 -2.1780362 -2.1772553 -2.1772553 -2.1771231 :EIG00016: -2.1771231 -2.1761345 -2.1760971 -0.4963153 -0.3971140 :EIG00021: -0.0042499 0.0928909 0.1389661 0.1389661 0.1748705 :EIG00026: 0.2345966 0.2345966 0.2747924 0.2943002 0.3495088 :EIG00031: 0.3574013 0.3574013 0.3964675 0.4764411 0.5779789 :EIG00036: 0.5779789 0.6145973 0.7296730 0.7630617 0.8250557 :EIG00041: 0.8250557 0.8257845 0.9270707 1.0974782 1.1368235 :EIG00046: 1.1368235 1.1624528 1.2066346 1.2195359 1.2195359 :EIG00051: 1.3338668 1.3739553 1.5010036 1.5082328 1.5082328 :EIG00056: 1.6336743 1.6336743 1.6419730 1.7083160 1.7083160 :EIG00061: 1.7564302 1.7744705 1.8146327 1.9697826 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125113 0.178401 2.00000000 :BAN00025: 25 0.140748 0.207462 2.00000000 :BAN00026: 26 0.182031 0.245699 2.00000000 :BAN00027: 27 0.209313 0.252032 2.00000000 :BAN00028: 28 0.217552 0.298517 2.00000000 :BAN00029: 29 0.223720 0.316663 2.00000000 :BAN00030: 30 0.232034 0.349510 1.95520778 :BAN00031: 31 0.288417 0.367059 1.88903220 :BAN00032: 32 0.288501 0.371089 1.86198631 :BAN00033: 33 0.323929 0.460610 0.18064453 :BAN00034: 34 0.324680 0.484730 0.11312917 :BAN00035: 35 0.404359 0.577979 0.00000000 :BAN00036: 36 0.404383 0.578109 0.00000000 :BAN00037: 37 0.614597 0.792989 0.00000000 :BAN00038: 38 0.626731 0.816529 0.00000000 :BAN00039: 39 0.691328 0.863253 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156734 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2281 0.0302 2.1446 4.3348 0.0000 1.3557 1.2655 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1576 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.608763 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849233 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.762148 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619089 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131000 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527566673 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443770584 Ry :2S 001: 2S -59.370473599 Ry :2PP001: 2P* -51.072445554 Ry :2P 001: 2P -50.155042798 Ry :3S 001: 3S -6.037965320 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.853 0.000 0.000 548.853 :1S 002: 1S -860.283097912 Ry :2S 002: 2S -108.415026234 Ry :2PP002: 2P* -96.771638738 Ry :2P 002: 2P -94.084346469 Ry :3S 002: 3S -13.171751659 Ry :3PP002: 3P* -9.260698048 Ry :3P 002: 3P -8.891641920 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961813 0.000000 14883.123226 14889.085038 :RTO002: 2 39.158082 0.000000 34991.584322 35030.742404 :RTO003: 3 13.991819 0.000000 0.000000 13.991819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559257 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485199 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190886 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534236 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554468 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487044 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001749 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000488 :DIS : CHARGE DISTANCE ( 0.0004516 for atom 1 spin 1) 0.0002251 :BIG check (qbig,qrms,qtot) 0.151D-03 0.199D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.103D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.498D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.578D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 0.9870 Expected 0.0816 Next 0.0523 All 0.9810 :INFO : Bounds 0.624D-01 0.200D+00 0.191D+01 0.624D-01 :DIRM : MEMORY 8/8 RESCALE 3.988 RED 0.987 PRED 0.082 NEXT 0.052 :INFO : DMIXM and Projections 0.624D-01 0.523D-01 :DIRP : |BROYD|= 0.282D-03 |PRATT|= 0.734D-04 ANGLE= 94.6 DEGREES :DIRB : |BROYD|= 0.527D-03 |PRATT|= 0.476D-03 ANGLE= 120.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191514 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269861 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.740 0.000 0.000 -145.740 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.740 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.740000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE281:281. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.49458 *10**21 V / m**2 V20 TOT/SRF= 0.42832 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24729 0.00000 0.00000 -0.24729 0.00000 0.00000 0.00000 -0.24729 0.00000 0.00000 -0.24729 0.00000 0.00000 0.00000 0.49458 0.00000 0.00000 0.49458 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75855 *10**21 V / m**2 V20 TOT/SRF= -4.12103 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37928 0.00000 0.00000 2.37928 0.00000 0.00000 0.00000 2.37928 0.00000 0.00000 2.37928 0.00000 0.00000 0.00000 -4.75855 0.00000 0.00000 -4.75855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.368 0.000 0.000 -694.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.351 0.000 0.000 -16.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390888E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390888E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545516E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545516E-02 :DEN : DENSITY INTEGRALS = -5974.757458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60050 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36821 -0.60050 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504007 -3.5504007 -3.5424228 -3.5424228 -3.5408834 :EIG00006: -3.5390736 -2.9737184 -2.9733507 -2.1787777 -2.1787253 :EIG00011: -2.1781904 -2.1780358 -2.1772531 -2.1772531 -2.1771209 :EIG00016: -2.1771209 -2.1761316 -2.1760942 -0.4963134 -0.3971120 :EIG00021: -0.0042506 0.0928844 0.1389667 0.1389667 0.1748585 :EIG00026: 0.2345970 0.2345970 0.2747946 0.2943035 0.3494944 :EIG00031: 0.3574007 0.3574007 0.3964525 0.4764408 0.5779783 :EIG00036: 0.5779783 0.6145995 0.7296689 0.7630643 0.8250540 :EIG00041: 0.8250540 0.8257885 0.9270711 1.0974771 1.1368256 :EIG00046: 1.1368256 1.1624567 1.2066373 1.2195367 1.2195367 :EIG00051: 1.3338665 1.3739576 1.5010012 1.5082310 1.5082310 :EIG00056: 1.6336735 1.6336735 1.6419737 1.7083175 1.7083175 :EIG00061: 1.7564335 1.7744737 1.8146302 1.9697817 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125109 0.178401 2.00000000 :BAN00025: 25 0.140749 0.207461 2.00000000 :BAN00026: 26 0.182029 0.245699 2.00000000 :BAN00027: 27 0.209303 0.252025 2.00000000 :BAN00028: 28 0.217550 0.298519 2.00000000 :BAN00029: 29 0.223720 0.316665 2.00000000 :BAN00030: 30 0.232033 0.349495 1.95518341 :BAN00031: 31 0.288413 0.367059 1.88910227 :BAN00032: 32 0.288496 0.371089 1.86199446 :BAN00033: 33 0.323927 0.460608 0.18060144 :BAN00034: 34 0.324678 0.484727 0.11311841 :BAN00035: 35 0.404355 0.577978 0.00000000 :BAN00036: 36 0.404379 0.578109 0.00000000 :BAN00037: 37 0.614600 0.792990 0.00000000 :BAN00038: 38 0.626731 0.816528 0.00000000 :BAN00039: 39 0.691328 0.863254 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156769 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2281 0.0302 2.1446 4.3348 0.0000 1.3557 1.2656 1.2169 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1577 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.614438 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849217 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.761836 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527673105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443772268 Ry :2S 001: 2S -59.370479367 Ry :2PP001: 2P* -51.072450726 Ry :2P 001: 2P -50.155048023 Ry :3S 001: 3S -6.037973265 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.646 0.000 0.000 548.646 :1S 002: 1S -860.283097749 Ry :2S 002: 2S -108.415025854 Ry :2PP002: 2P* -96.771638422 Ry :2P 002: 2P -94.084346145 Ry :3S 002: 3S -13.171750027 Ry :3PP002: 3P* -9.260696420 Ry :3P 002: 3P -8.891640277 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961793 0.000000 14883.123030 14889.084823 :RTO002: 2 39.158007 0.000000 34991.583371 35030.741378 :RTO003: 3 13.991823 0.000000 0.000000 13.991823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497967 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190858 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191514 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005080 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001882 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000618 :DIS : CHARGE DISTANCE ( 0.0005080 for atom 1 spin 1) 0.0002527 :BIG check (qbig,qrms,qtot) 0.169D-03 0.223D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.546D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 1.0853 Expected 0.0523 Next 0.0379 All 1.0968 :INFO : Bounds 0.569D-01 0.200D+00 0.264D+01 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 4.060 RED 1.085 PRED 0.052 NEXT 0.038 :INFO : DMIXM and Projections 0.569D-01 0.379D-01 :DIRP : |BROYD|= 0.600D-04 |PRATT|= 0.731D-04 ANGLE= 129.3 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.476D-03 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534231 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269868 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.722 0.000 0.000 -145.722 partial forces :FOR003: 3.ATOM 16.351 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.722 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.351 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.722000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.351000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE282:282. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49418 *10**21 V / m**2 V20 TOT/SRF= 0.42797 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24709 0.00000 0.00000 -0.24709 0.00000 0.00000 0.00000 -0.24709 0.00000 0.00000 -0.24709 0.00000 0.00000 0.00000 0.49418 0.00000 0.00000 0.49418 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75985 *10**21 V / m**2 V20 TOT/SRF= -4.12215 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37992 0.00000 0.00000 2.37992 0.00000 0.00000 0.00000 2.37992 0.00000 0.00000 2.37992 0.00000 0.00000 0.00000 -4.75985 0.00000 0.00000 -4.75985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.459 0.000 0.000 -694.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.342 0.000 0.000 -16.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391062E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391062E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055161E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055161E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545542E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545542E-02 :DEN : DENSITY INTEGRALS = -5974.757583 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54076 -0.46611 v5,v5c,v5x -1.36821 -0.60051 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504071 -3.5504071 -3.5424292 -3.5424292 -3.5408832 :EIG00006: -3.5390734 -2.9737141 -2.9733464 -2.1787748 -2.1787224 :EIG00011: -2.1781876 -2.1780330 -2.1772499 -2.1772499 -2.1771177 :EIG00016: -2.1771177 -2.1761282 -2.1760908 -0.4963141 -0.3971120 :EIG00021: -0.0042509 0.0928799 0.1389647 0.1389647 0.1748518 :EIG00026: 0.2345955 0.2345955 0.2747944 0.2943027 0.3494872 :EIG00031: 0.3573988 0.3573988 0.3964455 0.4764412 0.5779780 :EIG00036: 0.5779780 0.6145996 0.7296658 0.7630648 0.8250537 :EIG00041: 0.8250537 0.8257892 0.9270714 1.0974790 1.1368258 :EIG00046: 1.1368258 1.1624580 1.2066389 1.2195371 1.2195371 :EIG00051: 1.3338668 1.3739574 1.5010003 1.5082312 1.5082312 :EIG00056: 1.6336736 1.6336736 1.6419713 1.7083167 1.7083167 :EIG00061: 1.7564347 1.7744734 1.8146294 1.9697832 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125106 0.178400 2.00000000 :BAN00025: 25 0.140748 0.207459 2.00000000 :BAN00026: 26 0.182026 0.245697 2.00000000 :BAN00027: 27 0.209297 0.252020 2.00000000 :BAN00028: 28 0.217547 0.298517 2.00000000 :BAN00029: 29 0.223718 0.316664 2.00000000 :BAN00030: 30 0.232031 0.349488 1.95517316 :BAN00031: 31 0.288409 0.367057 1.88913118 :BAN00032: 32 0.288491 0.371087 1.86200040 :BAN00033: 33 0.323925 0.460607 0.18058238 :BAN00034: 34 0.324675 0.484726 0.11311288 :BAN00035: 35 0.404352 0.577978 0.00000000 :BAN00036: 36 0.404376 0.578108 0.00000000 :BAN00037: 37 0.614600 0.792990 0.00000000 :BAN00038: 38 0.626732 0.816527 0.00000000 :BAN00039: 39 0.691327 0.863253 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156798 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2281 0.0302 2.1446 4.3348 0.0000 1.3557 1.2656 1.2169 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1577 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.616378 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849206 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616210.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.761745 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619080 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527706086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443771860 Ry :2S 001: 2S -59.370480655 Ry :2PP001: 2P* -51.072451753 Ry :2P 001: 2P -50.155049074 Ry :3S 001: 3S -6.037977426 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.683 0.000 0.000 548.683 :1S 002: 1S -860.283090408 Ry :2S 002: 2S -108.415019601 Ry :2PP002: 2P* -96.771631959 Ry :2P 002: 2P -94.084339710 Ry :3S 002: 3S -13.171746673 Ry :3PP002: 3P* -9.260693095 Ry :3P 002: 3P -8.891637007 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961818 0.000000 14883.122998 14889.084816 :RTO002: 2 39.157984 0.000000 34991.583125 35030.741109 :RTO003: 3 13.991801 0.000000 0.000000 13.991801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484930 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190801 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534231 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001980 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000699 :DIS : CHARGE DISTANCE ( 0.0005291 for atom 1 spin 1) 0.0002657 :BIG check (qbig,qrms,qtot) 0.176D-03 0.232D-03 0.266D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88592 DISTAN 0.116D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.566D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.576D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 1.0407 Expected 0.0379 Next 0.0366 All 1.0376 :INFO : Bounds 0.548D-01 0.200D+00 0.273D+01 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.132 RED 1.041 PRED 0.038 NEXT 0.037 :INFO : DMIXM and Projections 0.548D-01 0.366D-01 :DIRP : |BROYD|= 0.387D-04 |PRATT|= 0.748D-04 ANGLE= 135.7 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.476D-03 ANGLE= 130.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534192 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554272 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.776 0.000 0.000 -145.776 partial forces :FOR003: 3.ATOM 16.342 0.000 0.000 -16.342 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 -145.776 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.342 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 -145.776000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.342000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE283:283. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49381 *10**21 V / m**2 V20 TOT/SRF= 0.42766 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24691 0.00000 0.00000 -0.24691 0.00000 0.00000 0.00000 -0.24691 0.00000 0.00000 -0.24691 0.00000 0.00000 0.00000 0.49381 0.00000 0.00000 0.49381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.76076 *10**21 V / m**2 V20 TOT/SRF= -4.12294 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38038 0.00000 0.00000 2.38038 0.00000 0.00000 0.00000 2.38038 0.00000 0.00000 2.38038 0.00000 0.00000 0.00000 -4.76076 0.00000 0.00000 -4.76076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.512 0.000 0.000 -694.512 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.339 0.000 0.000 -16.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4054949E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545573E-02 :DEN : DENSITY INTEGRALS = -5974.757717 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54076 -0.46611 v5,v5c,v5x -1.36822 -0.60051 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504098 -3.5504098 -3.5424319 -3.5424319 -3.5408815 :EIG00006: -3.5390717 -2.9737116 -2.9733439 -2.1787732 -2.1787208 :EIG00011: -2.1781860 -2.1780314 -2.1772481 -2.1772481 -2.1771159 :EIG00016: -2.1771159 -2.1761263 -2.1760889 -0.4963144 -0.3971119 :EIG00021: -0.0042511 0.0928776 0.1389643 0.1389643 0.1748487 :EIG00026: 0.2345952 0.2345952 0.2747951 0.2943033 0.3494839 :EIG00031: 0.3573985 0.3573985 0.3964423 0.4764415 0.5779784 :EIG00036: 0.5779784 0.6145997 0.7296643 0.7630655 0.8250535 :EIG00041: 0.8250535 0.8257899 0.9270716 1.0974798 1.1368260 :EIG00046: 1.1368260 1.1624588 1.2066398 1.2195374 1.2195374 :EIG00051: 1.3338671 1.3739575 1.5009996 1.5082312 1.5082312 :EIG00056: 1.6336737 1.6336737 1.6419702 1.7083165 1.7083165 :EIG00061: 1.7564355 1.7744736 1.8146290 1.9697839 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125104 0.178400 2.00000000 :BAN00025: 25 0.140748 0.207459 2.00000000 :BAN00026: 26 0.182026 0.245697 2.00000000 :BAN00027: 27 0.209295 0.252018 2.00000000 :BAN00028: 28 0.217546 0.298517 2.00000000 :BAN00029: 29 0.223717 0.316665 2.00000000 :BAN00030: 30 0.232031 0.349485 1.95516751 :BAN00031: 31 0.288408 0.367056 1.88914791 :BAN00032: 32 0.288490 0.371087 1.86200306 :BAN00033: 33 0.323924 0.460607 0.18057105 :BAN00034: 34 0.324675 0.484726 0.11311047 :BAN00035: 35 0.404352 0.577978 0.00000000 :BAN00036: 36 0.404375 0.578109 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626733 0.816526 0.00000000 :BAN00039: 39 0.691328 0.863252 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156808 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2282 0.0302 2.1446 4.3348 0.0000 1.3557 1.2657 1.2169 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1577 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.617690 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616210.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.761713 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131002 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527697297 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443769072 Ry :2S 001: 2S -59.370479413 Ry :2PP001: 2P* -51.072450279 Ry :2P 001: 2P -50.155047621 Ry :3S 001: 3S -6.037978593 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.704 0.000 0.000 548.704 :1S 002: 1S -860.283086808 Ry :2S 002: 2S -108.415016463 Ry :2PP002: 2P* -96.771628731 Ry :2P 002: 2P -94.084336494 Ry :3S 002: 3S -13.171744854 Ry :3PP002: 3P* -9.260691289 Ry :3P 002: 3P -8.891635227 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961830 0.000000 14883.123061 14889.084890 :RTO002: 2 39.157969 0.000000 34991.582976 35030.740945 :RTO003: 3 13.991788 0.000000 0.000000 13.991788 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534192 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554272 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000738 :DIS : CHARGE DISTANCE ( 0.0005349 for atom 1 spin 1) 0.0002704 :BIG check (qbig,qrms,qtot) 0.178D-03 0.235D-03 0.270D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88592 DISTAN 0.119D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.576D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.576D+00 :INFO : Block 3 0.139D+01 :INFO : Block 4 0.186D+01 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 1.0223 Expected 0.0366 Next 0.0349 All 1.0177 :INFO : Bounds 0.539D-01 0.200D+00 0.286D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 1.022 PRED 0.037 NEXT 0.035 :INFO : DMIXM and Projections 0.539D-01 0.349D-01 :DIRP : |BROYD|= 0.240D-04 |PRATT|= 0.766D-04 ANGLE= 44.3 DEGREES :DIRB : |BROYD|= 0.712D-04 |PRATT|= 0.477D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487049 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269876 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.808 0.000 0.000 -145.808 partial forces :FOR003: 3.ATOM 16.339 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.808 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.808000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.339000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE284:284. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49412 *10**21 V / m**2 V20 TOT/SRF= 0.42792 -0.00869 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24706 0.00000 0.00000 -0.24706 0.00000 0.00000 0.00000 -0.24706 0.00000 0.00000 -0.24706 0.00000 0.00000 0.00000 0.49412 0.00000 0.00000 0.49412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.76023 *10**21 V / m**2 V20 TOT/SRF= -4.12248 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.38012 0.00000 0.00000 2.38012 0.00000 0.00000 0.00000 2.38012 0.00000 0.00000 2.38012 0.00000 0.00000 0.00000 -4.76023 0.00000 0.00000 -4.76023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.508 0.000 0.000 -694.508 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.339 0.000 0.000 -16.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055069E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055069E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545542E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545542E-02 :DEN : DENSITY INTEGRALS = -5974.757672 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60051 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54076 -0.46611 v5,v5c,v5x -1.36822 -0.60051 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504085 -3.5504085 -3.5424306 -3.5424306 -3.5408833 :EIG00006: -3.5390735 -2.9737122 -2.9733445 -2.1787737 -2.1787212 :EIG00011: -2.1781864 -2.1780318 -2.1772486 -2.1772486 -2.1771164 :EIG00016: -2.1771164 -2.1761269 -2.1760895 -0.4963145 -0.3971122 :EIG00021: -0.0042510 0.0928786 0.1389639 0.1389639 0.1748501 :EIG00026: 0.2345950 0.2345950 0.2747942 0.2943023 0.3494855 :EIG00031: 0.3573982 0.3573982 0.3964438 0.4764414 0.5779780 :EIG00036: 0.5779780 0.6145996 0.7296649 0.7630649 0.8250537 :EIG00041: 0.8250537 0.8257892 0.9270715 1.0974798 1.1368258 :EIG00046: 1.1368258 1.1624585 1.2066395 1.2195373 1.2195373 :EIG00051: 1.3338669 1.3739572 1.5010000 1.5082314 1.5082314 :EIG00056: 1.6336737 1.6336737 1.6419703 1.7083165 1.7083165 :EIG00061: 1.7564350 1.7744731 1.8146293 1.9697839 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178400 2.00000000 :BAN00025: 25 0.140747 0.207459 2.00000000 :BAN00026: 26 0.182026 0.245697 2.00000000 :BAN00027: 27 0.209296 0.252018 2.00000000 :BAN00028: 28 0.217546 0.298517 2.00000000 :BAN00029: 29 0.223717 0.316664 2.00000000 :BAN00030: 30 0.232031 0.349486 1.95517084 :BAN00031: 31 0.288408 0.367056 1.88913768 :BAN00032: 32 0.288490 0.371086 1.86200209 :BAN00033: 33 0.323924 0.460607 0.18057783 :BAN00034: 34 0.324674 0.484726 0.11311156 :BAN00035: 35 0.404352 0.577978 0.00000000 :BAN00036: 36 0.404375 0.578108 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626733 0.816526 0.00000000 :BAN00039: 39 0.691327 0.863252 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2282 0.0302 2.1446 4.3348 0.0000 1.3557 1.2656 1.2169 2.3899 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1577 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.616756 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849203 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616210.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.761715 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527705540 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443770669 Ry :2S 001: 2S -59.370480123 Ry :2PP001: 2P* -51.072451116 Ry :2P 001: 2P -50.155048447 Ry :3S 001: 3S -6.037978342 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.707 0.000 0.000 548.707 :1S 002: 1S -860.283087259 Ry :2S 002: 2S -108.415016931 Ry :2PP002: 2P* -96.771629194 Ry :2P 002: 2P -94.084336957 Ry :3S 002: 3S -13.171745373 Ry :3PP002: 3P* -9.260691806 Ry :3P 002: 3P -8.891635745 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961829 0.000000 14883.123044 14889.084872 :RTO002: 2 39.157978 0.000000 34991.583044 35030.741022 :RTO003: 3 13.991791 0.000000 0.000000 13.991791 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559978 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484901 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487049 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002009 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000729 :DIS : CHARGE DISTANCE ( 0.0005327 for atom 1 spin 1) 0.0002688 :BIG check (qbig,qrms,qtot) 0.178D-03 0.234D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88592 DISTAN 0.117D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.571D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.189D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 0.9876 Expected 0.0349 Next 0.0265 All 0.9900 :INFO : Bounds 0.544D-01 0.200D+00 0.377D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.245 RED 0.988 PRED 0.035 NEXT 0.027 :INFO : DMIXM and Projections 0.544D-01 0.265D-01 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.772D-04 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.500D-03 |PRATT|= 0.477D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534092 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554316 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487027 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191611 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.801 0.000 0.000 -145.801 partial forces :FOR003: 3.ATOM 16.339 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.801 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.339 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.339000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE285:285. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49916 *10**21 V / m**2 V20 TOT/SRF= 0.43228 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24958 0.00000 0.00000 -0.24958 0.00000 0.00000 0.00000 -0.24958 0.00000 0.00000 -0.24958 0.00000 0.00000 0.00000 0.49916 0.00000 0.00000 0.49916 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75849 *10**21 V / m**2 V20 TOT/SRF= -4.12097 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37924 0.00000 0.00000 2.37924 0.00000 0.00000 0.00000 2.37924 0.00000 0.00000 2.37924 0.00000 0.00000 0.00000 -4.75849 0.00000 0.00000 -4.75849 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11058 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11058 0.00000 0.00000 -0.11058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.427 0.000 0.000 -694.427 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.338 0.000 0.000 -16.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390836E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390836E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055490E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545459E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545459E-02 :DEN : DENSITY INTEGRALS = -5974.757897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60049 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36820 -0.60049 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503930 -3.5503930 -3.5424151 -3.5424151 -3.5408887 :EIG00006: -3.5390789 -2.9737154 -2.9733477 -2.1787766 -2.1787242 :EIG00011: -2.1781894 -2.1780348 -2.1772517 -2.1772517 -2.1771195 :EIG00016: -2.1771195 -2.1761299 -2.1760926 -0.4963150 -0.3971136 :EIG00021: -0.0042505 0.0928878 0.1389652 0.1389652 0.1748640 :EIG00026: 0.2345955 0.2345955 0.2747924 0.2943003 0.3495025 :EIG00031: 0.3574002 0.3574002 0.3964603 0.4764414 0.5779776 :EIG00036: 0.5779776 0.6145993 0.7296711 0.7630629 0.8250550 :EIG00041: 0.8250550 0.8257854 0.9270709 1.0974786 1.1368254 :EIG00046: 1.1368254 1.1624586 1.2066388 1.2195368 1.2195368 :EIG00051: 1.3338665 1.3739557 1.5010018 1.5082314 1.5082314 :EIG00056: 1.6336732 1.6336732 1.6419714 1.7083180 1.7083180 :EIG00061: 1.7564328 1.7744706 1.8146321 1.9697829 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125111 0.178400 2.00000000 :BAN00025: 25 0.140747 0.207460 2.00000000 :BAN00026: 26 0.182029 0.245698 2.00000000 :BAN00027: 27 0.209307 0.252028 2.00000000 :BAN00028: 28 0.217549 0.298516 2.00000000 :BAN00029: 29 0.223719 0.316663 2.00000000 :BAN00030: 30 0.232033 0.349503 1.95519778 :BAN00031: 31 0.288414 0.367058 1.88905878 :BAN00032: 32 0.288498 0.371088 1.86199122 :BAN00033: 33 0.323927 0.460609 0.18062812 :BAN00034: 34 0.324678 0.484729 0.11312410 :BAN00035: 35 0.404356 0.577978 0.00000000 :BAN00036: 36 0.404380 0.578108 0.00000000 :BAN00037: 37 0.614599 0.792990 0.00000000 :BAN00038: 38 0.626732 0.816529 0.00000000 :BAN00039: 39 0.691327 0.863253 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156755 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2281 0.0302 2.1446 4.3348 0.0000 1.3557 1.2656 1.2169 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1577 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.610474 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849224 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.761642 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619086 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131003 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527588188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443763562 Ry :2S 001: 2S -59.370470471 Ry :2PP001: 2P* -51.072441750 Ry :2P 001: 2P -50.155039058 Ry :3S 001: 3S -6.037969499 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.654 0.000 0.000 548.654 :1S 002: 1S -860.283089556 Ry :2S 002: 2S -108.415019304 Ry :2PP002: 2P* -96.771631534 Ry :2P 002: 2P -94.084339300 Ry :3S 002: 3S -13.171748495 Ry :3PP002: 3P* -9.260694914 Ry :3P 002: 3P -8.891638859 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961810 0.000000 14883.123373 14889.085183 :RTO002: 2 39.158023 0.000000 34991.583034 35030.741058 :RTO003: 3 13.991812 0.000000 0.000000 13.991812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1559468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485112 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534092 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554316 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487027 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191611 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001806 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000700 :DIS : CHARGE DISTANCE ( 0.0004794 for atom 1 spin 1) 0.0002433 :BIG check (qbig,qrms,qtot) 0.160D-03 0.211D-03 0.243D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.106D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.512D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.576D+00 :INFO : Block 3 0.137D+01 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 0.8991 Expected 0.0265 Next 0.0266 All 0.8972 :INFO : Bounds 0.607D-01 0.200D+00 0.376D+01 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 4.291 RED 0.899 PRED 0.027 NEXT 0.027 :INFO : DMIXM and Projections 0.607D-01 0.266D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.784D-04 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.499D-03 |PRATT|= 0.477D-03 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554359 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269864 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.773 0.000 0.000 -145.773 partial forces :FOR003: 3.ATOM 16.338 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.773 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.338 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.773000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.338000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE286:286. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.50417 *10**21 V / m**2 V20 TOT/SRF= 0.43662 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25209 0.00000 0.00000 -0.25209 0.00000 0.00000 0.00000 -0.25209 0.00000 0.00000 -0.25209 0.00000 0.00000 0.00000 0.50417 0.00000 0.00000 0.50417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75665 *10**21 V / m**2 V20 TOT/SRF= -4.11938 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37832 0.00000 0.00000 2.37832 0.00000 0.00000 0.00000 2.37832 0.00000 0.00000 2.37832 0.00000 0.00000 0.00000 -4.75665 0.00000 0.00000 -4.75665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.338 0.000 0.000 -694.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.337 0.000 0.000 -16.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390587E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390587E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545387E-02 :DEN : DENSITY INTEGRALS = -5974.758153 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60048 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36819 -0.60048 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503774 -3.5503774 -3.5423994 -3.5423994 -3.5408931 :EIG00006: -3.5390834 -2.9737185 -2.9733509 -2.1787792 -2.1787268 :EIG00011: -2.1781920 -2.1780374 -2.1772545 -2.1772545 -2.1771223 :EIG00016: -2.1771223 -2.1761328 -2.1760954 -0.4963151 -0.3971147 :EIG00021: -0.0042500 0.0928971 0.1389672 0.1389672 0.1748781 :EIG00026: 0.2345966 0.2345966 0.2747911 0.2942991 0.3495197 :EIG00031: 0.3574027 0.3574027 0.3964768 0.4764414 0.5779775 :EIG00036: 0.5779775 0.6145993 0.7296775 0.7630613 0.8250562 :EIG00041: 0.8250562 0.8257820 0.9270704 1.0974772 1.1368251 :EIG00046: 1.1368251 1.1624587 1.2066381 1.2195364 1.2195364 :EIG00051: 1.3338662 1.3739546 1.5010035 1.5082314 1.5082314 :EIG00056: 1.6336728 1.6336728 1.6419729 1.7083198 1.7083198 :EIG00061: 1.7564307 1.7744685 1.8146348 1.9697817 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125117 0.178401 2.00000000 :BAN00025: 25 0.140748 0.207462 2.00000000 :BAN00026: 26 0.182032 0.245699 2.00000000 :BAN00027: 27 0.209319 0.252038 2.00000000 :BAN00028: 28 0.217553 0.298517 2.00000000 :BAN00029: 29 0.223722 0.316662 2.00000000 :BAN00030: 30 0.232036 0.349520 1.95522428 :BAN00031: 31 0.288419 0.367061 1.88898183 :BAN00032: 32 0.288506 0.371091 1.86197993 :BAN00033: 33 0.323931 0.460611 0.18067718 :BAN00034: 34 0.324681 0.484732 0.11313677 :BAN00035: 35 0.404362 0.577978 0.00000000 :BAN00036: 36 0.404385 0.578108 0.00000000 :BAN00037: 37 0.614599 0.792990 0.00000000 :BAN00038: 38 0.626732 0.816531 0.00000000 :BAN00039: 39 0.691328 0.863254 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156701 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2280 0.0302 2.1446 4.3348 0.0000 1.3558 1.2655 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1576 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.604432 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849246 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.761602 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619094 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527449341 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443756466 Ry :2S 001: 2S -59.370460735 Ry :2PP001: 2P* -51.072432316 Ry :2P 001: 2P -50.155029599 Ry :3S 001: 3S -6.037960246 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.597 0.000 0.000 548.597 :1S 002: 1S -860.283091773 Ry :2S 002: 2S -108.415021539 Ry :2PP002: 2P* -96.771633748 Ry :2P 002: 2P -94.084341516 Ry :3S 002: 3S -13.171751304 Ry :3PP002: 3P* -9.260697710 Ry :3P 002: 3P -8.891641660 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961788 0.000000 14883.123644 14889.085432 :RTO002: 2 39.158063 0.000000 34991.582998 35030.741062 :RTO003: 3 13.991832 0.000000 0.000000 13.991832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558933 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485326 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554359 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191650 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001597 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000659 :DIS : CHARGE DISTANCE ( 0.0004249 for atom 1 spin 1) 0.0002168 :BIG check (qbig,qrms,qtot) 0.142D-03 0.187D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.941D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.453D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.247D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.8883 Expected 0.0266 Next 0.0296 All 0.8855 :INFO : Bounds 0.685D-01 0.200D+00 0.337D+01 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 4.348 RED 0.888 PRED 0.027 NEXT 0.030 :INFO : DMIXM and Projections 0.685D-01 0.296D-01 :DIRP : |BROYD|= 0.449D-04 |PRATT|= 0.799D-04 ANGLE= 27.2 DEGREES :DIRB : |BROYD|= 0.196D-03 |PRATT|= 0.477D-03 ANGLE= 39.8 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533922 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.741 0.000 0.000 -145.741 partial forces :FOR003: 3.ATOM 16.337 0.000 0.000 -16.337 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.741 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.337 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.741000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.337000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE287:287. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.50597 *10**21 V / m**2 V20 TOT/SRF= 0.43818 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25298 0.00000 0.00000 -0.25298 0.00000 0.00000 0.00000 -0.25298 0.00000 0.00000 -0.25298 0.00000 0.00000 0.00000 0.50597 0.00000 0.00000 0.50597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75582 *10**21 V / m**2 V20 TOT/SRF= -4.11866 0.00364 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37791 0.00000 0.00000 2.37791 0.00000 0.00000 0.00000 2.37791 0.00000 0.00000 2.37791 0.00000 0.00000 0.00000 -4.75582 0.00000 0.00000 -4.75582 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11060 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11060 0.00000 0.00000 -0.11060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.319 0.000 0.000 -694.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.340 0.000 0.000 -16.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545369E-02 :DEN : DENSITY INTEGRALS = -5974.758297 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36818 -0.60047 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67545 v5,v5c,v5x 0.00277 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503714 -3.5503714 -3.5423933 -3.5423933 -3.5408942 :EIG00006: -3.5390845 -2.9737190 -2.9733513 -2.1787795 -2.1787271 :EIG00011: -2.1781923 -2.1780377 -2.1772550 -2.1772550 -2.1771228 :EIG00016: -2.1771228 -2.1761333 -2.1760959 -0.4963149 -0.3971149 :EIG00021: -0.0042499 0.0929006 0.1389684 0.1389684 0.1748836 :EIG00026: 0.2345974 0.2345974 0.2747909 0.2942992 0.3495262 :EIG00031: 0.3574041 0.3574041 0.3964832 0.4764413 0.5779779 :EIG00036: 0.5779779 0.6145994 0.7296801 0.7630609 0.8250565 :EIG00041: 0.8250565 0.8257813 0.9270702 1.0974764 1.1368251 :EIG00046: 1.1368251 1.1624587 1.2066377 1.2195364 1.2195364 :EIG00051: 1.3338663 1.3739546 1.5010040 1.5082313 1.5082313 :EIG00056: 1.6336726 1.6336726 1.6419738 1.7083206 1.7083206 :EIG00061: 1.7564302 1.7744682 1.8146358 1.9697810 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125119 0.178401 2.00000000 :BAN00025: 25 0.140748 0.207463 2.00000000 :BAN00026: 26 0.182034 0.245700 2.00000000 :BAN00027: 27 0.209324 0.252042 2.00000000 :BAN00028: 28 0.217555 0.298518 2.00000000 :BAN00029: 29 0.223723 0.316662 2.00000000 :BAN00030: 30 0.232037 0.349527 1.95523391 :BAN00031: 31 0.288422 0.367062 1.88895413 :BAN00032: 32 0.288509 0.371092 1.86197547 :BAN00033: 33 0.323933 0.460612 0.18069481 :BAN00034: 34 0.324683 0.484733 0.11314168 :BAN00035: 35 0.404364 0.577978 0.00000000 :BAN00036: 36 0.404387 0.578108 0.00000000 :BAN00037: 37 0.614599 0.792990 0.00000000 :BAN00038: 38 0.626732 0.816532 0.00000000 :BAN00039: 39 0.691328 0.863255 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43065 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156680 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2280 0.0302 2.1446 4.3348 0.0000 1.3558 1.2654 1.2168 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4136 0.1356 6.1576 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.602284 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849254 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5592 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6051 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.761638 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1606 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527370390 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443754146 Ry :2S 001: 2S -59.370457361 Ry :2PP001: 2P* -51.072429072 Ry :2P 001: 2P -50.155026344 Ry :3S 001: 3S -6.037956488 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.584 0.000 0.000 548.584 :1S 002: 1S -860.283091847 Ry :2S 002: 2S -108.415021617 Ry :2PP002: 2P* -96.771633818 Ry :2P 002: 2P -94.084341587 Ry :3S 002: 3S -13.171751719 Ry :3PP002: 3P* -9.260698127 Ry :3P 002: 3P -8.891642084 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961778 0.000000 14883.123762 14889.085540 :RTO002: 2 39.158070 0.000000 34991.582958 35030.741027 :RTO003: 3 13.991833 0.000000 0.000000 13.991833 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498800 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485405 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190975 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533922 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001517 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0004035 for atom 1 spin 1) 0.0002061 :BIG check (qbig,qrms,qtot) 0.134D-03 0.178D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.897D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.431D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.283D+01 :INFO : Block 2 0.561D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.244D+01 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.9525 Expected 0.0296 Next 0.0613 All 0.9513 :INFO : Bounds 0.720D-01 0.200D+00 0.163D+01 0.720D-01 :DIRM : MEMORY 8/8 RESCALE 5.078 RED 0.952 PRED 0.030 NEXT 0.061 :INFO : DMIXM and Projections 0.720D-01 0.613D-01 :DIRP : |BROYD|= 0.104D-02 |PRATT|= 0.936D-04 ANGLE= 24.4 DEGREES :DIRB : |BROYD|= 0.383D-02 |PRATT|= 0.480D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533082 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554871 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486845 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269849 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.735 0.000 0.000 -145.735 partial forces :FOR003: 3.ATOM 16.340 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.735 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.735000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.340000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE288:288. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.53890 *10**21 V / m**2 V20 TOT/SRF= 0.46670 -0.00858 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26945 0.00000 0.00000 -0.26945 0.00000 0.00000 0.00000 -0.26945 0.00000 0.00000 -0.26945 0.00000 0.00000 0.00000 0.53890 0.00000 0.00000 0.53890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73778 *10**21 V / m**2 V20 TOT/SRF= -4.10304 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36889 0.00000 0.00000 2.36889 0.00000 0.00000 0.00000 2.36889 0.00000 0.00000 2.36889 0.00000 0.00000 0.00000 -4.73778 0.00000 0.00000 -4.73778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11060 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11060 0.00000 0.00000 -0.11060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.989 0.000 0.000 -693.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.374 0.000 0.000 -16.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060650E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544852E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544852E-02 :DEN : DENSITY INTEGRALS = -5974.760527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60036 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36807 -0.60036 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502579 -3.5502579 -3.5422794 -3.5422794 -3.5409245 :EIG00006: -3.5391149 -2.9737305 -2.9733628 -2.1787871 -2.1787347 :EIG00011: -2.1782002 -2.1780456 -2.1772672 -2.1772672 -2.1771350 :EIG00016: -2.1771350 -2.1761468 -2.1761094 -0.4963124 -0.3971185 :EIG00021: -0.0042484 0.0929673 0.1389866 0.1389866 0.1749865 :EIG00026: 0.2346094 0.2346094 0.2747834 0.2942951 0.3496504 :EIG00031: 0.3574251 0.3574251 0.3966032 0.4764411 0.5779821 :EIG00036: 0.5779821 0.6146003 0.7297283 0.7630510 0.8250633 :EIG00041: 0.8250633 0.8257649 0.9270656 1.0974630 1.1368245 :EIG00046: 1.1368245 1.1624567 1.2066301 1.2195362 1.2195362 :EIG00051: 1.3338674 1.3739524 1.5010153 1.5082299 1.5082299 :EIG00056: 1.6336698 1.6336698 1.6419874 1.7083333 1.7083333 :EIG00061: 1.7564180 1.7744593 1.8146539 1.9697693 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125163 0.178411 2.00000000 :BAN00025: 25 0.140757 0.207476 2.00000000 :BAN00026: 26 0.182062 0.245716 2.00000000 :BAN00027: 27 0.209411 0.252117 2.00000000 :BAN00028: 28 0.217586 0.298526 2.00000000 :BAN00029: 29 0.223749 0.316659 2.00000000 :BAN00030: 30 0.232057 0.349651 1.95542307 :BAN00031: 31 0.288465 0.367083 1.88841640 :BAN00032: 32 0.288569 0.371113 1.86188560 :BAN00033: 33 0.323963 0.460630 0.18104149 :BAN00034: 34 0.324714 0.484752 0.11323344 :BAN00035: 35 0.404402 0.577982 0.00000000 :BAN00036: 36 0.404425 0.578113 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626730 0.816554 0.00000000 :BAN00039: 39 0.691331 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156296 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3560 1.2648 1.2165 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1572 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.559114 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849398 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.762288 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131024 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526058953 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552212903 = 26.1655295063 sum_i Sigma_oo(i)*n(i)/2= 81.8187068622 *n/2= 81.8306933336 :EORB -0.628925078202 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443719821 Ry :2S 001: 2S -59.370399786 Ry :2PP001: 2P* -51.072374424 Ry :2P 001: 2P -50.154971446 Ry :3S 001: 3S -6.037889013 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.403 0.000 0.000 548.403 :1S 002: 1S -860.283098142 Ry :2S 002: 2S -108.415027721 Ry :2PP002: 2P* -96.771639842 Ry :2P 002: 2P -94.084347617 Ry :3S 002: 3S -13.171762522 Ry :3PP002: 3P* -9.260708931 Ry :3P 002: 3P -8.891652966 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961605 0.000000 14883.125533 14889.087138 :RTO002: 2 39.158240 0.000000 34991.582737 35030.740977 :RTO003: 3 13.991888 0.000000 0.000000 13.991888 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191610 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533082 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554871 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486845 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000168 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000164 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0000168 for atom 1 spin 1) 0.0000155 :BIG check (qbig,qrms,qtot) 0.559D-05 0.110D-04 0.155D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.153D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.202D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.255D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 0.1252 Expected 0.0613 Next 0.9335 All 0.0548 :INFO : Bounds 0.144D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.462 RED 0.125 PRED 0.061 NEXT 0.934 :INFO : DMIXM and Projections 0.107D+00 0.934D+00 :DIRP : |BROYD|= 0.366D-04 |PRATT|= 0.209D-04 ANGLE= 34.1 DEGREES :DIRB : |BROYD|= 0.862D-04 |PRATT|= 0.389D-04 ANGLE= 55.3 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554882 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269768 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.586 0.000 0.000 -145.586 partial forces :FOR003: 3.ATOM 16.374 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.586 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.586000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.374000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE289:289. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.53894 *10**21 V / m**2 V20 TOT/SRF= 0.46674 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26947 0.00000 0.00000 -0.26947 0.00000 0.00000 0.00000 -0.26947 0.00000 0.00000 -0.26947 0.00000 0.00000 0.00000 0.53894 0.00000 0.00000 0.53894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73677 *10**21 V / m**2 V20 TOT/SRF= -4.10216 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36838 0.00000 0.00000 2.36838 0.00000 0.00000 0.00000 2.36838 0.00000 0.00000 2.36838 0.00000 0.00000 0.00000 -4.73677 0.00000 0.00000 -4.73677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.055 0.000 0.000 -694.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.374 0.000 0.000 -16.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060871E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060871E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544833E-02 :DEN : DENSITY INTEGRALS = -5974.760473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60037 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502580 -3.5502580 -3.5422794 -3.5422794 -3.5409265 :EIG00006: -3.5391169 -2.9737292 -2.9733616 -2.1787864 -2.1787340 :EIG00011: -2.1781995 -2.1780449 -2.1772670 -2.1772670 -2.1771348 :EIG00016: -2.1771348 -2.1761468 -2.1761094 -0.4963126 -0.3971183 :EIG00021: -0.0042488 0.0929667 0.1389859 0.1389859 0.1749861 :EIG00026: 0.2346091 0.2346091 0.2747825 0.2942940 0.3496504 :EIG00031: 0.3574244 0.3574244 0.3966032 0.4764412 0.5779824 :EIG00036: 0.5779824 0.6146002 0.7297281 0.7630509 0.8250632 :EIG00041: 0.8250632 0.8257654 0.9270654 1.0974635 1.1368246 :EIG00046: 1.1368246 1.1624565 1.2066300 1.2195365 1.2195365 :EIG00051: 1.3338680 1.3739527 1.5010151 1.5082300 1.5082300 :EIG00056: 1.6336700 1.6336700 1.6419865 1.7083328 1.7083328 :EIG00061: 1.7564184 1.7744592 1.8146539 1.9697696 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125163 0.178412 2.00000000 :BAN00025: 25 0.140757 0.207476 2.00000000 :BAN00026: 26 0.182062 0.245716 2.00000000 :BAN00027: 27 0.209410 0.252116 2.00000000 :BAN00028: 28 0.217585 0.298525 2.00000000 :BAN00029: 29 0.223748 0.316659 2.00000000 :BAN00030: 30 0.232057 0.349651 1.95542375 :BAN00031: 31 0.288464 0.367082 1.88841374 :BAN00032: 32 0.288568 0.371113 1.86188644 :BAN00033: 33 0.323962 0.460630 0.18104283 :BAN00034: 34 0.324712 0.484752 0.11323325 :BAN00035: 35 0.404401 0.577982 0.00000000 :BAN00036: 36 0.404424 0.578113 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626730 0.816554 0.00000000 :BAN00039: 39 0.691331 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.514878 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849462 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763158 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619156 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131061 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525613598 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443721986 Ry :2S 001: 2S -59.370401257 Ry :2PP001: 2P* -51.072375989 Ry :2P 001: 2P -50.154973002 Ry :3S 001: 3S -6.037889710 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.445 0.000 0.000 548.445 :1S 002: 1S -860.283099212 Ry :2S 002: 2S -108.415028454 Ry :2PP002: 2P* -96.771640650 Ry :2P 002: 2P -94.084348415 Ry :3S 002: 3S -13.171762191 Ry :3PP002: 3P* -9.260708603 Ry :3P 002: 3P -8.891652623 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962073 0.000000 14883.125404 14889.087477 :RTO002: 2 39.158280 0.000000 34991.582778 35030.741058 :RTO003: 3 13.991882 0.000000 0.000000 13.991882 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191563 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554882 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000584 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0001985 for atom 1 spin 1) 0.0000905 :BIG check (qbig,qrms,qtot) 0.662D-04 0.847D-04 0.905D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.641D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.230D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.582D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 8.5648 Expected 0.9335 Next 0.0928 All 9.8839 :INFO : Bounds 0.536D-01 0.200D+00 0.108D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.397 RED 8.565 PRED 0.934 NEXT 0.093 :INFO : DMIXM and Projections 0.536D-01 0.928D-01 :DIRP : |BROYD|= 0.109D-04 |PRATT|= 0.431D-04 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.209D-04 |PRATT|= 0.191D-03 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533086 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486845 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.610 0.000 0.000 -145.610 partial forces :FOR003: 3.ATOM 16.374 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.610 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.610000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.374000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE290:290. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.53914 *10**21 V / m**2 V20 TOT/SRF= 0.46691 -0.00858 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26957 0.00000 0.00000 -0.26957 0.00000 0.00000 0.00000 -0.26957 0.00000 0.00000 -0.26957 0.00000 0.00000 0.00000 0.53914 0.00000 0.00000 0.53914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73700 *10**21 V / m**2 V20 TOT/SRF= -4.10236 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36850 0.00000 0.00000 2.36850 0.00000 0.00000 0.00000 2.36850 0.00000 0.00000 2.36850 0.00000 0.00000 0.00000 -4.73700 0.00000 0.00000 -4.73700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.021 0.000 0.000 -694.021 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.375 0.000 0.000 -16.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387913E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387913E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544842E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544842E-02 :DEN : DENSITY INTEGRALS = -5974.760539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60036 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36807 -0.60036 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502568 -3.5502568 -3.5422782 -3.5422782 -3.5409253 :EIG00006: -3.5391157 -2.9737298 -2.9733621 -2.1787866 -2.1787342 :EIG00011: -2.1781997 -2.1780451 -2.1772670 -2.1772670 -2.1771348 :EIG00016: -2.1771348 -2.1761468 -2.1761094 -0.4963123 -0.3971183 :EIG00021: -0.0042487 0.0929677 0.1389867 0.1389867 0.1749874 :EIG00026: 0.2346096 0.2346096 0.2747832 0.2942949 0.3496516 :EIG00031: 0.3574252 0.3574252 0.3966044 0.4764411 0.5779825 :EIG00036: 0.5779825 0.6146003 0.7297287 0.7630510 0.8250632 :EIG00041: 0.8250632 0.8257653 0.9270655 1.0974629 1.1368246 :EIG00046: 1.1368246 1.1624565 1.2066299 1.2195364 1.2195364 :EIG00051: 1.3338679 1.3739527 1.5010153 1.5082299 1.5082299 :EIG00056: 1.6336699 1.6336699 1.6419873 1.7083332 1.7083332 :EIG00061: 1.7564182 1.7744594 1.8146540 1.9697692 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125163 0.178412 2.00000000 :BAN00025: 25 0.140757 0.207476 2.00000000 :BAN00026: 26 0.182063 0.245716 2.00000000 :BAN00027: 27 0.209411 0.252117 2.00000000 :BAN00028: 28 0.217586 0.298526 2.00000000 :BAN00029: 29 0.223749 0.316659 2.00000000 :BAN00030: 30 0.232057 0.349652 1.95542493 :BAN00031: 31 0.288465 0.367083 1.88841099 :BAN00032: 32 0.288570 0.371114 1.86188506 :BAN00033: 33 0.323963 0.460630 0.18104473 :BAN00034: 34 0.324714 0.484752 0.11323430 :BAN00035: 35 0.404402 0.577983 0.00000000 :BAN00036: 36 0.404425 0.578113 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626730 0.816554 0.00000000 :BAN00039: 39 0.691331 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156343 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.514899 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763131 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131061 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525584074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443720676 Ry :2S 001: 2S -59.370399998 Ry :2PP001: 2P* -51.072374724 Ry :2P 001: 2P -50.154971737 Ry :3S 001: 3S -6.037888498 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.424 0.000 0.000 548.424 :1S 002: 1S -860.283098692 Ry :2S 002: 2S -108.415028053 Ry :2PP002: 2P* -96.771640221 Ry :2P 002: 2P -94.084347989 Ry :3S 002: 3S -13.171762244 Ry :3PP002: 3P* -9.260708656 Ry :3P 002: 3P -8.891652683 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962065 0.000000 14883.125469 14889.087534 :RTO002: 2 39.158281 0.000000 34991.582751 35030.741032 :RTO003: 3 13.991885 0.000000 0.000000 13.991885 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555352 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487515 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191580 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533086 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486845 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001955 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0001955 for atom 1 spin 1) 0.0000904 :BIG check (qbig,qrms,qtot) 0.652D-04 0.839D-04 0.904D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.642D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.228D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.246D+01 :INFO : Block 2 0.581D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.195D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.9958 Expected 0.0928 Next 0.0905 All 0.9911 :INFO : Bounds 0.540D-01 0.200D+00 0.111D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.328 RED 0.996 PRED 0.093 NEXT 0.090 :INFO : DMIXM and Projections 0.540D-01 0.905D-01 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.428D-04 ANGLE= 89.1 DEGREES :DIRB : |BROYD|= 0.400D-04 |PRATT|= 0.191D-03 ANGLE= 100.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533107 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486843 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191718 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.597 0.000 0.000 -145.597 partial forces :FOR003: 3.ATOM 16.375 0.000 0.000 -16.375 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 -145.597 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.375 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 -145.597000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.375000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE291:291. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.53930 *10**21 V / m**2 V20 TOT/SRF= 0.46705 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26965 0.00000 0.00000 -0.26965 0.00000 0.00000 0.00000 -0.26965 0.00000 0.00000 -0.26965 0.00000 0.00000 0.00000 0.53930 0.00000 0.00000 0.53930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73656 *10**21 V / m**2 V20 TOT/SRF= -4.10198 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36828 0.00000 0.00000 2.36828 0.00000 0.00000 0.00000 2.36828 0.00000 0.00000 2.36828 0.00000 0.00000 0.00000 -4.73656 0.00000 0.00000 -4.73656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.060 0.000 0.000 -694.060 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.373 0.000 0.000 -16.373 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387835E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544823E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544823E-02 :DEN : DENSITY INTEGRALS = -5974.760494 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60037 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502567 -3.5502567 -3.5422782 -3.5422782 -3.5409270 :EIG00006: -3.5391173 -2.9737293 -2.9733616 -2.1787867 -2.1787343 :EIG00011: -2.1781998 -2.1780452 -2.1772673 -2.1772673 -2.1771351 :EIG00016: -2.1771351 -2.1761471 -2.1761097 -0.4963127 -0.3971184 :EIG00021: -0.0042488 0.0929673 0.1389859 0.1389859 0.1749871 :EIG00026: 0.2346091 0.2346091 0.2747824 0.2942938 0.3496516 :EIG00031: 0.3574245 0.3574245 0.3966045 0.4764413 0.5779824 :EIG00036: 0.5779824 0.6146001 0.7297284 0.7630508 0.8250633 :EIG00041: 0.8250633 0.8257651 0.9270654 1.0974636 1.1368245 :EIG00046: 1.1368245 1.1624566 1.2066301 1.2195365 1.2195365 :EIG00051: 1.3338681 1.3739526 1.5010152 1.5082300 1.5082300 :EIG00056: 1.6336700 1.6336700 1.6419863 1.7083329 1.7083329 :EIG00061: 1.7564183 1.7744589 1.8146541 1.9697696 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125163 0.178412 2.00000000 :BAN00025: 25 0.140756 0.207476 2.00000000 :BAN00026: 26 0.182062 0.245716 2.00000000 :BAN00027: 27 0.209411 0.252117 2.00000000 :BAN00028: 28 0.217586 0.298525 2.00000000 :BAN00029: 29 0.223748 0.316658 2.00000000 :BAN00030: 30 0.232057 0.349652 1.95542584 :BAN00031: 31 0.288464 0.367082 1.88840791 :BAN00032: 32 0.288569 0.371113 1.86188561 :BAN00033: 33 0.323962 0.460630 0.18104645 :BAN00034: 34 0.324713 0.484752 0.11323419 :BAN00035: 35 0.404401 0.577982 0.00000000 :BAN00036: 36 0.404424 0.578113 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626731 0.816554 0.00000000 :BAN00039: 39 0.691331 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.514371 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849463 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763160 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619157 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131062 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525606372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443720927 Ry :2S 001: 2S -59.370400085 Ry :2PP001: 2P* -51.072374823 Ry :2P 001: 2P -50.154971835 Ry :3S 001: 3S -6.037888977 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.447 0.000 0.000 548.447 :1S 002: 1S -860.283099585 Ry :2S 002: 2S -108.415028807 Ry :2PP002: 2P* -96.771641008 Ry :2P 002: 2P -94.084348772 Ry :3S 002: 3S -13.171762473 Ry :3PP002: 3P* -9.260708884 Ry :3P 002: 3P -8.891652902 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962075 0.000000 14883.125393 14889.087468 :RTO002: 2 39.158285 0.000000 34991.582779 35030.741064 :RTO003: 3 13.991883 0.000000 0.000000 13.991883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555406 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487498 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191565 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533107 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486843 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191718 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000598 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0001936 for atom 1 spin 1) 0.0000893 :BIG check (qbig,qrms,qtot) 0.645D-04 0.829D-04 0.893D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.641D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.230D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.580D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.197D+01 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 1.0032 Expected 0.0905 Next 0.0629 All 1.0079 :INFO : Bounds 0.536D-01 0.200D+00 0.159D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.267 RED 1.003 PRED 0.090 NEXT 0.063 :INFO : DMIXM and Projections 0.536D-01 0.629D-01 :DIRP : |BROYD|= 0.499D-04 |PRATT|= 0.418D-04 ANGLE= 122.3 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.191D-03 ANGLE= 108.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486830 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.613 0.000 0.000 -145.613 partial forces :FOR003: 3.ATOM 16.373 0.000 0.000 -16.373 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.613 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.373 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.613000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.373000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE292:292. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53893 *10**21 V / m**2 V20 TOT/SRF= 0.46672 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26946 0.00000 0.00000 -0.26946 0.00000 0.00000 0.00000 -0.26946 0.00000 0.00000 -0.26946 0.00000 0.00000 0.00000 0.53893 0.00000 0.00000 0.53893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73599 *10**21 V / m**2 V20 TOT/SRF= -4.10149 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36800 0.00000 0.00000 2.36800 0.00000 0.00000 0.00000 2.36800 0.00000 0.00000 2.36800 0.00000 0.00000 0.00000 -4.73599 0.00000 0.00000 -4.73599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.157 0.000 0.000 -694.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.365 0.000 0.000 -16.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387656E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387656E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060935E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060935E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544790E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544790E-02 :DEN : DENSITY INTEGRALS = -5974.760525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60037 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502562 -3.5502562 -3.5422777 -3.5422777 -3.5409271 :EIG00006: -3.5391174 -2.9737282 -2.9733605 -2.1787869 -2.1787345 :EIG00011: -2.1782001 -2.1780455 -2.1772679 -2.1772679 -2.1771357 :EIG00016: -2.1771357 -2.1761477 -2.1761104 -0.4963138 -0.3971189 :EIG00021: -0.0042491 0.0929658 0.1389850 0.1389850 0.1749860 :EIG00026: 0.2346084 0.2346084 0.2747827 0.2942936 0.3496515 :EIG00031: 0.3574240 0.3574240 0.3966046 0.4764417 0.5779831 :EIG00036: 0.5779831 0.6145995 0.7297275 0.7630512 0.8250635 :EIG00041: 0.8250635 0.8257654 0.9270655 1.0974653 1.1368243 :EIG00046: 1.1368243 1.1624573 1.2066307 1.2195368 1.2195368 :EIG00051: 1.3338689 1.3739521 1.5010148 1.5082307 1.5082307 :EIG00056: 1.6336704 1.6336704 1.6419837 1.7083321 1.7083321 :EIG00061: 1.7564192 1.7744577 1.8146545 1.9697711 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125162 0.178411 2.00000000 :BAN00025: 25 0.140756 0.207476 2.00000000 :BAN00026: 26 0.182062 0.245715 2.00000000 :BAN00027: 27 0.209410 0.252116 2.00000000 :BAN00028: 28 0.217585 0.298525 2.00000000 :BAN00029: 29 0.223747 0.316658 2.00000000 :BAN00030: 30 0.232055 0.349652 1.95542579 :BAN00031: 31 0.288464 0.367082 1.88840809 :BAN00032: 32 0.288568 0.371112 1.86188757 :BAN00033: 33 0.323962 0.460630 0.18104443 :BAN00034: 34 0.324712 0.484752 0.11323412 :BAN00035: 35 0.404402 0.577983 0.00000000 :BAN00036: 36 0.404425 0.578114 0.00000000 :BAN00037: 37 0.614599 0.792992 0.00000000 :BAN00038: 38 0.626731 0.816553 0.00000000 :BAN00039: 39 0.691331 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.514170 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763227 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525624764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443715957 Ry :2S 001: 2S -59.370395979 Ry :2PP001: 2P* -51.072370549 Ry :2P 001: 2P -50.154967576 Ry :3S 001: 3S -6.037888427 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.503 0.000 0.000 548.503 :1S 002: 1S -860.283101393 Ry :2S 002: 2S -108.415030407 Ry :2PP002: 2P* -96.771642666 Ry :2P 002: 2P -94.084350424 Ry :3S 002: 3S -13.171762948 Ry :3PP002: 3P* -9.260709361 Ry :3P 002: 3P -8.891653362 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962101 0.000000 14883.125079 14889.087180 :RTO002: 2 39.158304 0.000000 34991.582804 35030.741108 :RTO003: 3 13.991877 0.000000 0.000000 13.991877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555457 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487481 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486830 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000593 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000143 :DIS : CHARGE DISTANCE ( 0.0001797 for atom 1 spin 1) 0.0000844 :BIG check (qbig,qrms,qtot) 0.599D-04 0.775D-04 0.844D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.659D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.230D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.579D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.199D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 1.0152 Expected 0.0629 Next 0.0511 All 1.0032 :INFO : Bounds 0.534D-01 0.200D+00 0.196D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.203 RED 1.015 PRED 0.063 NEXT 0.051 :INFO : DMIXM and Projections 0.534D-01 0.511D-01 :DIRP : |BROYD|= 0.280D-04 |PRATT|= 0.422D-04 ANGLE= 105.6 DEGREES :DIRB : |BROYD|= 0.565D-04 |PRATT|= 0.191D-03 ANGLE= 107.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554914 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486826 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.654 0.000 0.000 -145.654 partial forces :FOR003: 3.ATOM 16.365 0.000 0.000 -16.365 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 -145.654 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.365 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 -145.654000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.365000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE293:293. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53842 *10**21 V / m**2 V20 TOT/SRF= 0.46629 -0.00860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26921 0.00000 0.00000 -0.26921 0.00000 0.00000 0.00000 -0.26921 0.00000 0.00000 -0.26921 0.00000 0.00000 0.00000 0.53842 0.00000 0.00000 0.53842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73543 *10**21 V / m**2 V20 TOT/SRF= -4.10100 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36772 0.00000 0.00000 2.36772 0.00000 0.00000 0.00000 2.36772 0.00000 0.00000 2.36772 0.00000 0.00000 0.00000 -4.73543 0.00000 0.00000 -4.73543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00676 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.190 0.000 0.000 -694.190 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.366 0.000 0.000 -16.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544785E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544785E-02 :DEN : DENSITY INTEGRALS = -5974.760569 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60037 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502559 -3.5502559 -3.5422773 -3.5422773 -3.5409265 :EIG00006: -3.5391168 -2.9737274 -2.9733597 -2.1787860 -2.1787336 :EIG00011: -2.1781992 -2.1780446 -2.1772673 -2.1772673 -2.1771351 :EIG00016: -2.1771351 -2.1761473 -2.1761099 -0.4963136 -0.3971185 :EIG00021: -0.0042493 0.0929656 0.1389855 0.1389855 0.1749861 :EIG00026: 0.2346088 0.2346088 0.2747832 0.2942944 0.3496516 :EIG00031: 0.3574243 0.3574243 0.3966048 0.4764418 0.5779837 :EIG00036: 0.5779837 0.6145995 0.7297276 0.7630516 0.8250633 :EIG00041: 0.8250633 0.8257662 0.9270655 1.0974652 1.1368244 :EIG00046: 1.1368244 1.1624571 1.2066306 1.2195371 1.2195371 :EIG00051: 1.3338693 1.3739526 1.5010147 1.5082307 1.5082307 :EIG00056: 1.6336704 1.6336704 1.6419836 1.7083320 1.7083320 :EIG00061: 1.7564197 1.7744581 1.8146545 1.9697710 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125162 0.178412 2.00000000 :BAN00025: 25 0.140757 0.207476 2.00000000 :BAN00026: 26 0.182062 0.245715 2.00000000 :BAN00027: 27 0.209410 0.252116 2.00000000 :BAN00028: 28 0.217585 0.298525 2.00000000 :BAN00029: 29 0.223746 0.316659 2.00000000 :BAN00030: 30 0.232055 0.349652 1.95542541 :BAN00031: 31 0.288464 0.367082 1.88840931 :BAN00032: 32 0.288568 0.371112 1.86188782 :BAN00033: 33 0.323962 0.460630 0.18104314 :BAN00034: 34 0.324713 0.484752 0.11323432 :BAN00035: 35 0.404402 0.577984 0.00000000 :BAN00036: 36 0.404425 0.578114 0.00000000 :BAN00037: 37 0.614599 0.792992 0.00000000 :BAN00038: 38 0.626731 0.816554 0.00000000 :BAN00039: 39 0.691332 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156353 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.514264 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849461 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763330 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619154 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525596105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443716298 Ry :2S 001: 2S -59.370396126 Ry :2PP001: 2P* -51.072370729 Ry :2P 001: 2P -50.154967753 Ry :3S 001: 3S -6.037888015 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.526 0.000 0.000 548.526 :1S 002: 1S -860.283101121 Ry :2S 002: 2S -108.415030044 Ry :2PP002: 2P* -96.771642327 Ry :2P 002: 2P -94.084350083 Ry :3S 002: 3S -13.171762250 Ry :3PP002: 3P* -9.260708673 Ry :3P 002: 3P -8.891652671 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962103 0.000000 14883.124946 14889.087049 :RTO002: 2 39.158299 0.000000 34991.582815 35030.741114 :RTO003: 3 13.991870 0.000000 0.000000 13.991870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487474 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554914 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486826 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000595 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DIS : CHARGE DISTANCE ( 0.0001785 for atom 1 spin 1) 0.0000830 :BIG check (qbig,qrms,qtot) 0.595D-04 0.770D-04 0.830D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.664D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.231D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.578D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.202D+01 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 1.0045 Expected 0.0511 Next 0.0409 All 1.0016 :INFO : Bounds 0.534D-01 0.200D+00 0.245D+01 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.140 RED 1.004 PRED 0.051 NEXT 0.041 :INFO : DMIXM and Projections 0.534D-01 0.409D-01 :DIRP : |BROYD|= 0.371D-04 |PRATT|= 0.418D-04 ANGLE= 105.6 DEGREES :DIRB : |BROYD|= 0.777D-04 |PRATT|= 0.191D-03 ANGLE= 114.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554945 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486818 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191614 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.664 0.000 0.000 -145.664 partial forces :FOR003: 3.ATOM 16.366 0.000 0.000 -16.366 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 -145.664 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.366 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 -145.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.366000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE294:294. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53778 *10**21 V / m**2 V20 TOT/SRF= 0.46573 -0.00860 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26889 0.00000 0.00000 -0.26889 0.00000 0.00000 0.00000 -0.26889 0.00000 0.00000 -0.26889 0.00000 0.00000 0.00000 0.53778 0.00000 0.00000 0.53778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73459 *10**21 V / m**2 V20 TOT/SRF= -4.10027 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36729 0.00000 0.00000 2.36729 0.00000 0.00000 0.00000 2.36729 0.00000 0.00000 2.36729 0.00000 0.00000 0.00000 -4.73459 0.00000 0.00000 -4.73459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11055 *10**21 V / m**2 V20 TOT/SRF= -0.09574 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11055 0.00000 0.00000 -0.11055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.206 0.000 0.000 -694.206 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061198E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061198E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544776E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544776E-02 :DEN : DENSITY INTEGRALS = -5974.760584 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60037 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502555 -3.5502555 -3.5422769 -3.5422769 -3.5409264 :EIG00006: -3.5391168 -2.9737271 -2.9733594 -2.1787849 -2.1787325 :EIG00011: -2.1781981 -2.1780435 -2.1772667 -2.1772667 -2.1771345 :EIG00016: -2.1771345 -2.1761468 -2.1761095 -0.4963130 -0.3971179 :EIG00021: -0.0042495 0.0929658 0.1389861 0.1389861 0.1749867 :EIG00026: 0.2346095 0.2346095 0.2747835 0.2942950 0.3496521 :EIG00031: 0.3574247 0.3574247 0.3966054 0.4764417 0.5779843 :EIG00036: 0.5779843 0.6145995 0.7297279 0.7630519 0.8250631 :EIG00041: 0.8250631 0.8257672 0.9270653 1.0974648 1.1368245 :EIG00046: 1.1368245 1.1624566 1.2066300 1.2195373 1.2195373 :EIG00051: 1.3338698 1.3739533 1.5010146 1.5082306 1.5082306 :EIG00056: 1.6336705 1.6336705 1.6419840 1.7083319 1.7083319 :EIG00061: 1.7564200 1.7744587 1.8146543 1.9697706 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125162 0.178413 2.00000000 :BAN00025: 25 0.140757 0.207476 2.00000000 :BAN00026: 26 0.182063 0.245716 2.00000000 :BAN00027: 27 0.209410 0.252117 2.00000000 :BAN00028: 28 0.217586 0.298526 2.00000000 :BAN00029: 29 0.223747 0.316659 2.00000000 :BAN00030: 30 0.232055 0.349653 1.95542570 :BAN00031: 31 0.288464 0.367082 1.88840850 :BAN00032: 32 0.288569 0.371113 1.86188743 :BAN00033: 33 0.323962 0.460631 0.18104365 :BAN00034: 34 0.324713 0.484752 0.11323474 :BAN00035: 35 0.404402 0.577984 0.00000000 :BAN00036: 36 0.404425 0.578115 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626731 0.816554 0.00000000 :BAN00039: 39 0.691332 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.514153 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763468 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131064 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525562670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443718909 Ry :2S 001: 2S -59.370398039 Ry :2PP001: 2P* -51.072372765 Ry :2P 001: 2P -50.154969775 Ry :3S 001: 3S -6.037887798 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.544 0.000 0.000 548.544 :1S 002: 1S -860.283100732 Ry :2S 002: 2S -108.415029549 Ry :2PP002: 2P* -96.771641860 Ry :2P 002: 2P -94.084349613 Ry :3S 002: 3S -13.171761386 Ry :3PP002: 3P* -9.260707819 Ry :3P 002: 3P -8.891651815 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962099 0.000000 14883.124789 14889.086889 :RTO002: 2 39.158289 0.000000 34991.582850 35030.741139 :RTO003: 3 13.991865 0.000000 0.000000 13.991865 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500072 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487465 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191551 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554945 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486818 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191614 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0001818 for atom 1 spin 1) 0.0000829 :BIG check (qbig,qrms,qtot) 0.606D-04 0.782D-04 0.829D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.672D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.233D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.576D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.206D+01 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 1.0120 Expected 0.0409 Next 0.0325 All 1.0112 :INFO : Bounds 0.528D-01 0.200D+00 0.308D+01 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 4.080 RED 1.012 PRED 0.041 NEXT 0.032 :INFO : DMIXM and Projections 0.528D-01 0.325D-01 :DIRP : |BROYD|= 0.359D-04 |PRATT|= 0.413D-04 ANGLE= 133.9 DEGREES :DIRB : |BROYD|= 0.102D-03 |PRATT|= 0.191D-03 ANGLE= 140.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533328 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486796 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269309 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.662 0.000 0.000 -145.662 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.662 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.662000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE295:295. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53764 *10**21 V / m**2 V20 TOT/SRF= 0.46561 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26882 0.00000 0.00000 -0.26882 0.00000 0.00000 0.00000 -0.26882 0.00000 0.00000 -0.26882 0.00000 0.00000 0.00000 0.53764 0.00000 0.00000 0.53764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73417 *10**21 V / m**2 V20 TOT/SRF= -4.09991 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36708 0.00000 0.00000 2.36708 0.00000 0.00000 0.00000 2.36708 0.00000 0.00000 2.36708 0.00000 0.00000 0.00000 -4.73417 0.00000 0.00000 -4.73417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09572 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.156 0.000 0.000 -694.156 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387186E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387186E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544746E-02 :DEN : DENSITY INTEGRALS = -5974.760433 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60037 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502552 -3.5502552 -3.5422767 -3.5422767 -3.5409292 :EIG00006: -3.5391195 -2.9737292 -2.9733616 -2.1787859 -2.1787334 :EIG00011: -2.1781991 -2.1780445 -2.1772677 -2.1772677 -2.1771355 :EIG00016: -2.1771355 -2.1761479 -2.1761105 -0.4963131 -0.3971181 :EIG00021: -0.0042495 0.0929666 0.1389854 0.1389854 0.1749877 :EIG00026: 0.2346091 0.2346091 0.2747822 0.2942934 0.3496529 :EIG00031: 0.3574239 0.3574239 0.3966063 0.4764414 0.5779835 :EIG00036: 0.5779835 0.6145992 0.7297281 0.7630512 0.8250633 :EIG00041: 0.8250633 0.8257665 0.9270650 1.0974644 1.1368242 :EIG00046: 1.1368242 1.1624560 1.2066294 1.2195369 1.2195369 :EIG00051: 1.3338694 1.3739530 1.5010149 1.5082307 1.5082307 :EIG00056: 1.6336704 1.6336704 1.6419841 1.7083316 1.7083316 :EIG00061: 1.7564194 1.7744581 1.8146543 1.9697704 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125162 0.178413 2.00000000 :BAN00025: 25 0.140757 0.207475 2.00000000 :BAN00026: 26 0.182063 0.245715 2.00000000 :BAN00027: 27 0.209411 0.252117 2.00000000 :BAN00028: 28 0.217585 0.298524 2.00000000 :BAN00029: 29 0.223747 0.316658 2.00000000 :BAN00030: 30 0.232055 0.349654 1.95542851 :BAN00031: 31 0.288464 0.367082 1.88839996 :BAN00032: 32 0.288569 0.371112 1.86188603 :BAN00033: 33 0.323961 0.460630 0.18105030 :BAN00034: 34 0.324712 0.484752 0.11323520 :BAN00035: 35 0.404402 0.577983 0.00000000 :BAN00036: 36 0.404425 0.578114 0.00000000 :BAN00037: 37 0.614599 0.792992 0.00000000 :BAN00038: 38 0.626731 0.816554 0.00000000 :BAN00039: 39 0.691331 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156354 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.513229 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763463 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525606402 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443722409 Ry :2S 001: 2S -59.370400896 Ry :2PP001: 2P* -51.072375735 Ry :2P 001: 2P -50.154972735 Ry :3S 001: 3S -6.037888647 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.522 0.000 0.000 548.522 :1S 002: 1S -860.283102071 Ry :2S 002: 2S -108.415030880 Ry :2PP002: 2P* -96.771643197 Ry :2P 002: 2P -94.084350950 Ry :3S 002: 3S -13.171762402 Ry :3PP002: 3P* -9.260708833 Ry :3P 002: 3P -8.891652821 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962093 0.000000 14883.124660 14889.086753 :RTO002: 2 39.158304 0.000000 34991.582936 35030.741240 :RTO003: 3 13.991876 0.000000 0.000000 13.991876 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500034 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555464 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487466 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191550 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533328 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486796 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001896 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000624 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0001896 for atom 1 spin 1) 0.0000854 :BIG check (qbig,qrms,qtot) 0.632D-04 0.815D-04 0.854D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.697D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.242D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.211D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 1.0372 Expected 0.0325 Next 0.0313 All 1.0378 :INFO : Bounds 0.508D-01 0.200D+00 0.320D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.024 RED 1.037 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.508D-01 0.313D-01 :DIRP : |BROYD|= 0.481D-05 |PRATT|= 0.407D-04 ANGLE= 150.0 DEGREES :DIRB : |BROYD|= 0.153D-04 |PRATT|= 0.191D-03 ANGLE= 146.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486792 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.634 0.000 0.000 -145.634 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.634 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.634000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE296:296. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53767 *10**21 V / m**2 V20 TOT/SRF= 0.46563 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26883 0.00000 0.00000 -0.26883 0.00000 0.00000 0.00000 -0.26883 0.00000 0.00000 -0.26883 0.00000 0.00000 0.00000 0.53767 0.00000 0.00000 0.53767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73415 *10**21 V / m**2 V20 TOT/SRF= -4.09990 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36708 0.00000 0.00000 2.36708 0.00000 0.00000 0.00000 2.36708 0.00000 0.00000 2.36708 0.00000 0.00000 0.00000 -4.73415 0.00000 0.00000 -4.73415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09572 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.151 0.000 0.000 -694.151 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387161E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387161E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061197E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061197E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544742E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544742E-02 :DEN : DENSITY INTEGRALS = -5974.760413 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60036 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60036 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502552 -3.5502552 -3.5422766 -3.5422766 -3.5409296 :EIG00006: -3.5391200 -2.9737294 -2.9733618 -2.1787860 -2.1787336 :EIG00011: -2.1781993 -2.1780447 -2.1772678 -2.1772678 -2.1771357 :EIG00016: -2.1771357 -2.1761480 -2.1761106 -0.4963131 -0.3971182 :EIG00021: -0.0042495 0.0929667 0.1389853 0.1389853 0.1749879 :EIG00026: 0.2346090 0.2346090 0.2747819 0.2942931 0.3496530 :EIG00031: 0.3574237 0.3574237 0.3966064 0.4764414 0.5779833 :EIG00036: 0.5779833 0.6145992 0.7297281 0.7630511 0.8250634 :EIG00041: 0.8250634 0.8257664 0.9270650 1.0974644 1.1368242 :EIG00046: 1.1368242 1.1624559 1.2066293 1.2195368 1.2195368 :EIG00051: 1.3338693 1.3739529 1.5010149 1.5082307 1.5082307 :EIG00056: 1.6336704 1.6336704 1.6419841 1.7083315 1.7083315 :EIG00061: 1.7564193 1.7744580 1.8146543 1.9697703 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125162 0.178412 2.00000000 :BAN00025: 25 0.140757 0.207475 2.00000000 :BAN00026: 26 0.182063 0.245715 2.00000000 :BAN00027: 27 0.209411 0.252117 2.00000000 :BAN00028: 28 0.217585 0.298524 2.00000000 :BAN00029: 29 0.223747 0.316658 2.00000000 :BAN00030: 30 0.232055 0.349654 1.95542897 :BAN00031: 31 0.288464 0.367081 1.88839855 :BAN00032: 32 0.288569 0.371112 1.86188580 :BAN00033: 33 0.323961 0.460630 0.18105141 :BAN00034: 34 0.324711 0.484752 0.11323527 :BAN00035: 35 0.404402 0.577983 0.00000000 :BAN00036: 36 0.404425 0.578114 0.00000000 :BAN00037: 37 0.614599 0.792992 0.00000000 :BAN00038: 38 0.626731 0.816554 0.00000000 :BAN00039: 39 0.691331 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2644 1.2158 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.513069 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763459 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619155 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525613944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443722799 Ry :2S 001: 2S -59.370401263 Ry :2PP001: 2P* -51.072376109 Ry :2P 001: 2P -50.154973108 Ry :3S 001: 3S -6.037888803 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.520 0.000 0.000 548.520 :1S 002: 1S -860.283102172 Ry :2S 002: 2S -108.415031001 Ry :2PP002: 2P* -96.771643314 Ry :2P 002: 2P -94.084351067 Ry :3S 002: 3S -13.171762568 Ry :3PP002: 3P* -9.260708999 Ry :3P 002: 3P -8.891652988 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962092 0.000000 14883.124655 14889.086746 :RTO002: 2 39.158307 0.000000 34991.582943 35030.741250 :RTO003: 3 13.991877 0.000000 0.000000 13.991877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500027 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555467 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487467 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191549 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486792 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001909 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000629 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0001909 for atom 1 spin 1) 0.0000859 :BIG check (qbig,qrms,qtot) 0.636D-04 0.821D-04 0.859D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88584 DISTAN 0.701D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.243D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.573D+00 :INFO : Block 3 0.136D+01 :INFO : Block 4 0.216D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 1.0060 Expected 0.0313 Next 0.0247 All 1.0060 :INFO : Bounds 0.505D-01 0.200D+00 0.405D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.971 RED 1.006 PRED 0.031 NEXT 0.025 :INFO : DMIXM and Projections 0.505D-01 0.247D-01 :DIRP : |BROYD|= 0.676D-04 |PRATT|= 0.401D-04 ANGLE= 16.2 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.191D-03 ANGLE= 28.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533230 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486852 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269310 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.631 0.000 0.000 -145.631 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.631 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.631000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE297:297. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53639 *10**21 V / m**2 V20 TOT/SRF= 0.46453 -0.00861 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26819 0.00000 0.00000 -0.26819 0.00000 0.00000 0.00000 -0.26819 0.00000 0.00000 -0.26819 0.00000 0.00000 0.00000 0.53639 0.00000 0.00000 0.53639 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73413 *10**21 V / m**2 V20 TOT/SRF= -4.09988 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36707 0.00000 0.00000 2.36707 0.00000 0.00000 0.00000 2.36707 0.00000 0.00000 2.36707 0.00000 0.00000 0.00000 -4.73413 0.00000 0.00000 -4.73413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11054 *10**21 V / m**2 V20 TOT/SRF= -0.09573 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11054 0.00000 0.00000 -0.11054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.119 0.000 0.000 -694.119 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.372 0.000 0.000 -16.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387569E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387569E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061298E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544803E-02 :DEN : DENSITY INTEGRALS = -5974.760636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36808 -0.60037 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502560 -3.5502560 -3.5422774 -3.5422774 -3.5409211 :EIG00006: -3.5391114 -2.9737302 -2.9733625 -2.1787839 -2.1787315 :EIG00011: -2.1781972 -2.1780426 -2.1772658 -2.1772658 -2.1771336 :EIG00016: -2.1771336 -2.1761460 -2.1761086 -0.4963120 -0.3971166 :EIG00021: -0.0042493 0.0929653 0.1389880 0.1389880 0.1749856 :EIG00026: 0.2346110 0.2346110 0.2747861 0.2942983 0.3496510 :EIG00031: 0.3574265 0.3574265 0.3966040 0.4764420 0.5779859 :EIG00036: 0.5779859 0.6146000 0.7297282 0.7630531 0.8250627 :EIG00041: 0.8250627 0.8257686 0.9270659 1.0974642 1.1368246 :EIG00046: 1.1368246 1.1624565 1.2066301 1.2195376 1.2195376 :EIG00051: 1.3338701 1.3739541 1.5010146 1.5082307 1.5082307 :EIG00056: 1.6336705 1.6336705 1.6419850 1.7083320 1.7083320 :EIG00061: 1.7564207 1.7744601 1.8146541 1.9697703 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125162 0.178414 2.00000000 :BAN00025: 25 0.140759 0.207478 2.00000000 :BAN00026: 26 0.182064 0.245718 2.00000000 :BAN00027: 27 0.209410 0.252117 2.00000000 :BAN00028: 28 0.217587 0.298529 2.00000000 :BAN00029: 29 0.223747 0.316662 2.00000000 :BAN00030: 30 0.232055 0.349652 1.95542129 :BAN00031: 31 0.288466 0.367084 1.88842225 :BAN00032: 32 0.288570 0.371115 1.86188918 :BAN00033: 33 0.323965 0.460632 0.18103318 :BAN00034: 34 0.324716 0.484753 0.11323410 :BAN00035: 35 0.404404 0.577986 0.00000000 :BAN00036: 36 0.404427 0.578117 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626731 0.816554 0.00000000 :BAN00039: 39 0.691333 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2277 0.0302 2.1446 4.3348 0.0000 1.3560 1.2645 1.2158 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1573 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.515949 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763518 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619157 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131064 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525510607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443719370 Ry :2S 001: 2S -59.370397020 Ry :2PP001: 2P* -51.072371928 Ry :2P 001: 2P -50.154968922 Ry :3S 001: 3S -6.037886281 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.495 0.000 0.000 548.495 :1S 002: 1S -860.283102605 Ry :2S 002: 2S -108.415030950 Ry :2PP002: 2P* -96.771643381 Ry :2P 002: 2P -94.084351119 Ry :3S 002: 3S -13.171760532 Ry :3PP002: 3P* -9.260706956 Ry :3P 002: 3P -8.891650912 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962102 0.000000 14883.124531 14889.086633 :RTO002: 2 39.158257 0.000000 34991.582958 35030.741215 :RTO003: 3 13.991883 0.000000 0.000000 13.991883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555386 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487455 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533230 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486852 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001737 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000555 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0001737 for atom 1 spin 1) 0.0000773 :BIG check (qbig,qrms,qtot) 0.579D-04 0.744D-04 0.773D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.637D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.220D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.550D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.316D+01 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.9063 Expected 0.0247 Next 0.1758 All 0.9042 :INFO : Bounds 0.559D-01 0.200D+00 0.569D+00 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.315 RED 0.906 PRED 0.025 NEXT 0.176 :INFO : DMIXM and Projections 0.559D-01 0.176D+00 :DIRP : |BROYD|= 0.681D-03 |PRATT|= 0.438D-04 ANGLE= 18.7 DEGREES :DIRB : |BROYD|= 0.210D-02 |PRATT|= 0.191D-03 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532123 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.624 0.000 0.000 -145.624 partial forces :FOR003: 3.ATOM 16.372 0.000 0.000 -16.372 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 -145.624 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.372 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 -145.624000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.372000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE298:298. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52646 *10**21 V / m**2 V20 TOT/SRF= 0.45592 -0.00871 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26323 0.00000 0.00000 -0.26323 0.00000 0.00000 0.00000 -0.26323 0.00000 0.00000 -0.26323 0.00000 0.00000 0.00000 0.52646 0.00000 0.00000 0.52646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73577 *10**21 V / m**2 V20 TOT/SRF= -4.10129 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36788 0.00000 0.00000 2.36788 0.00000 0.00000 0.00000 2.36788 0.00000 0.00000 2.36788 0.00000 0.00000 0.00000 -4.73577 0.00000 0.00000 -4.73577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.956 0.000 0.000 -693.956 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061948E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545370E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545370E-02 :DEN : DENSITY INTEGRALS = -5974.762927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54069 -0.46608 v5,v5c,v5x -1.36812 -0.60044 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502634 -3.5502634 -3.5422847 -3.5422847 -3.5408448 :EIG00006: -3.5390350 -2.9737301 -2.9733625 -2.1787641 -2.1787117 :EIG00011: -2.1781773 -2.1780227 -2.1772459 -2.1772459 -2.1771138 :EIG00016: -2.1771138 -2.1761262 -2.1760888 -0.4963031 -0.3971039 :EIG00021: -0.0042472 0.0929526 0.1390117 0.1390117 0.1749644 :EIG00026: 0.2346282 0.2346282 0.2748237 0.2943436 0.3496320 :EIG00031: 0.3574513 0.3574513 0.3965822 0.4764478 0.5780086 :EIG00036: 0.5780086 0.6146073 0.7297279 0.7630708 0.8250571 :EIG00041: 0.8250571 0.8257874 0.9270741 1.0974635 1.1368288 :EIG00046: 1.1368288 1.1624629 1.2066385 1.2195450 1.2195450 :EIG00051: 1.3338762 1.3739638 1.5010121 1.5082303 1.5082303 :EIG00056: 1.6336717 1.6336717 1.6419924 1.7083363 1.7083363 :EIG00061: 1.7564328 1.7744779 1.8146524 1.9697708 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125157 0.178423 2.00000000 :BAN00025: 25 0.140777 0.207498 2.00000000 :BAN00026: 26 0.182071 0.245737 2.00000000 :BAN00027: 27 0.209397 0.252116 2.00000000 :BAN00028: 28 0.217606 0.298569 2.00000000 :BAN00029: 29 0.223767 0.316695 2.00000000 :BAN00030: 30 0.232055 0.349633 1.95535168 :BAN00031: 31 0.288486 0.367107 1.88863996 :BAN00032: 32 0.288581 0.371137 1.86191757 :BAN00033: 33 0.324001 0.460648 0.18086790 :BAN00034: 34 0.324751 0.484757 0.11322289 :BAN00035: 35 0.404420 0.578009 0.00000000 :BAN00036: 36 0.404443 0.578139 0.00000000 :BAN00037: 37 0.614607 0.793000 0.00000000 :BAN00038: 38 0.626738 0.816559 0.00000000 :BAN00039: 39 0.691348 0.863272 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156275 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3558 1.2648 1.2159 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1357 6.1572 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.541872 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763889 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524557661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5433516316 = 26.1656063476 sum_i Sigma_oo(i)*n(i)/2= 81.8183370556 *n/2= 81.8217823969 :EORB -0.62891777755 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443681738 Ry :2S 001: 2S -59.370354806 Ry :2PP001: 2P* -51.072329859 Ry :2P 001: 2P -50.154926854 Ry :3S 001: 3S -6.037863940 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.330 0.000 0.000 548.330 :1S 002: 1S -860.283098436 Ry :2S 002: 2S -108.415023825 Ry :2PP002: 2P* -96.771637008 Ry :2P 002: 2P -94.084344644 Ry :3S 002: 3S -13.171740737 Ry :3PP002: 3P* -9.260687117 Ry :3P 002: 3P -8.891630868 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962200 0.000000 14883.124009 14889.086209 :RTO002: 2 39.157818 0.000000 34991.582782 35030.740600 :RTO003: 3 13.991903 0.000000 0.000000 13.991903 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554676 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487365 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532123 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000181 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000225 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000102 :DIS : CHARGE DISTANCE ( 0.0000225 for atom 2 spin 1) 0.0000169 :BIG check (qbig,qrms,qtot) 0.751D-05 0.125D-04 0.169D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.211D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.322D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.573D+00 :INFO : Block 3 0.133D+01 :INFO : Block 4 0.228D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 0.2559 Expected 0.1758 Next 0.9940 All 0.1598 :INFO : Bounds 0.112D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.032 RED 0.256 PRED 0.176 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.259D-04 |PRATT|= 0.244D-04 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.602D-04 |PRATT|= 0.548D-04 ANGLE= 15.4 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532154 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554764 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.626 0.000 0.000 -145.626 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.626 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.626000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE299:299. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52567 *10**21 V / m**2 V20 TOT/SRF= 0.45524 -0.00871 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26283 0.00000 0.00000 -0.26283 0.00000 0.00000 0.00000 -0.26283 0.00000 0.00000 -0.26283 0.00000 0.00000 0.00000 0.52567 0.00000 0.00000 0.52567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73554 *10**21 V / m**2 V20 TOT/SRF= -4.10110 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36777 0.00000 0.00000 2.36777 0.00000 0.00000 0.00000 2.36777 0.00000 0.00000 2.36777 0.00000 0.00000 0.00000 -4.73554 0.00000 0.00000 -4.73554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.971 0.000 0.000 -693.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545335E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545335E-02 :DEN : DENSITY INTEGRALS = -5974.763069 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60045 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36812 -0.60045 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502644 -3.5502644 -3.5422856 -3.5422856 -3.5408445 :EIG00006: -3.5390346 -2.9737283 -2.9733606 -2.1787624 -2.1787100 :EIG00011: -2.1781756 -2.1780210 -2.1772441 -2.1772441 -2.1771120 :EIG00016: -2.1771120 -2.1761244 -2.1760870 -0.4963035 -0.3971040 :EIG00021: -0.0042471 0.0929518 0.1390112 0.1390112 0.1749631 :EIG00026: 0.2346277 0.2346277 0.2748237 0.2943434 0.3496309 :EIG00031: 0.3574509 0.3574509 0.3965810 0.4764479 0.5780086 :EIG00036: 0.5780086 0.6146071 0.7297274 0.7630706 0.8250572 :EIG00041: 0.8250572 0.8257871 0.9270743 1.0974642 1.1368286 :EIG00046: 1.1368286 1.1624626 1.2066386 1.2195450 1.2195450 :EIG00051: 1.3338762 1.3739634 1.5010123 1.5082306 1.5082306 :EIG00056: 1.6336718 1.6336718 1.6419920 1.7083358 1.7083358 :EIG00061: 1.7564328 1.7744778 1.8146522 1.9697714 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125156 0.178423 2.00000000 :BAN00025: 25 0.140776 0.207497 2.00000000 :BAN00026: 26 0.182070 0.245737 2.00000000 :BAN00027: 27 0.209396 0.252115 2.00000000 :BAN00028: 28 0.217605 0.298569 2.00000000 :BAN00029: 29 0.223767 0.316695 2.00000000 :BAN00030: 30 0.232055 0.349632 1.95535012 :BAN00031: 31 0.288485 0.367107 1.88864427 :BAN00032: 32 0.288580 0.371136 1.86191898 :BAN00033: 33 0.324000 0.460648 0.18086464 :BAN00034: 34 0.324751 0.484757 0.11322199 :BAN00035: 35 0.404420 0.578009 0.00000000 :BAN00036: 36 0.404443 0.578139 0.00000000 :BAN00037: 37 0.614607 0.793000 0.00000000 :BAN00038: 38 0.626738 0.816559 0.00000000 :BAN00039: 39 0.691348 0.863271 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1566 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.495820 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849640 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.787008 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619279 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130966 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523688951 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443682328 Ry :2S 001: 2S -59.370355039 Ry :2PP001: 2P* -51.072330132 Ry :2P 001: 2P -50.154927122 Ry :3S 001: 3S -6.037864406 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.342 0.000 0.000 548.342 :1S 002: 1S -860.283092883 Ry :2S 002: 2S -108.415019367 Ry :2PP002: 2P* -96.771632345 Ry :2P 002: 2P -94.084340009 Ry :3S 002: 3S -13.171738803 Ry :3PP002: 3P* -9.260685204 Ry :3P 002: 3P -8.891629000 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961823 0.000000 14883.123943 14889.085765 :RTO002: 2 39.158174 0.000000 34991.582739 35030.740914 :RTO003: 3 13.991897 0.000000 0.000000 13.991897 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489264 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532154 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554764 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000977 :DIS : CHARGE DISTANCE ( 0.0003827 for atom 1 spin 1) 0.0002163 :BIG check (qbig,qrms,qtot) 0.128D-03 0.175D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88604 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.457D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.576D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.217D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 11.0135 Expected 0.9940 Next 0.0711 All 13.0304 :INFO : Bounds 0.503D-01 0.200D+00 0.141D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.022 RED 11.014 PRED 0.994 NEXT 0.071 :INFO : DMIXM and Projections 0.503D-01 0.711D-01 :DIRP : |BROYD|= 0.221D-04 |PRATT|= 0.781D-04 ANGLE= 71.1 DEGREES :DIRB : |BROYD|= 0.543D-04 |PRATT|= 0.357D-03 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532118 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554752 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272089 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.629 0.000 0.000 -145.629 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.629 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.629000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE300:300. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52610 *10**21 V / m**2 V20 TOT/SRF= 0.45562 -0.00871 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26305 0.00000 0.00000 -0.26305 0.00000 0.00000 0.00000 -0.26305 0.00000 0.00000 -0.26305 0.00000 0.00000 0.00000 0.52610 0.00000 0.00000 0.52610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73593 *10**21 V / m**2 V20 TOT/SRF= -4.10143 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36796 0.00000 0.00000 2.36796 0.00000 0.00000 0.00000 2.36796 0.00000 0.00000 2.36796 0.00000 0.00000 0.00000 -4.73593 0.00000 0.00000 -4.73593 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11068 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11068 0.00000 0.00000 -0.11068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.985 0.000 0.000 -693.985 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.370 0.000 0.000 -16.370 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391556E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061922E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061922E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545361E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545361E-02 :DEN : DENSITY INTEGRALS = -5974.762982 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60045 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46608 v5,v5c,v5x -1.36812 -0.60045 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502654 -3.5502654 -3.5422867 -3.5422867 -3.5408450 :EIG00006: -3.5390351 -2.9737284 -2.9733607 -2.1787630 -2.1787106 :EIG00011: -2.1781762 -2.1780215 -2.1772446 -2.1772446 -2.1771125 :EIG00016: -2.1771125 -2.1761249 -2.1760875 -0.4963035 -0.3971040 :EIG00021: -0.0042473 0.0929512 0.1390108 0.1390108 0.1749622 :EIG00026: 0.2346275 0.2346275 0.2748234 0.2943429 0.3496298 :EIG00031: 0.3574506 0.3574506 0.3965800 0.4764479 0.5780084 :EIG00036: 0.5780084 0.6146072 0.7297270 0.7630706 0.8250571 :EIG00041: 0.8250571 0.8257873 0.9270743 1.0974642 1.1368287 :EIG00046: 1.1368287 1.1624629 1.2066389 1.2195451 1.2195451 :EIG00051: 1.3338762 1.3739635 1.5010120 1.5082305 1.5082305 :EIG00056: 1.6336719 1.6336719 1.6419917 1.7083359 1.7083359 :EIG00061: 1.7564329 1.7744778 1.8146521 1.9697714 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125156 0.178422 2.00000000 :BAN00025: 25 0.140776 0.207497 2.00000000 :BAN00026: 26 0.182070 0.245737 2.00000000 :BAN00027: 27 0.209395 0.252115 2.00000000 :BAN00028: 28 0.217604 0.298569 2.00000000 :BAN00029: 29 0.223766 0.316695 2.00000000 :BAN00030: 30 0.232055 0.349631 1.95534874 :BAN00031: 31 0.288484 0.367106 1.88864797 :BAN00032: 32 0.288579 0.371136 1.86191974 :BAN00033: 33 0.324000 0.460648 0.18086241 :BAN00034: 34 0.324750 0.484757 0.11322114 :BAN00035: 35 0.404419 0.578008 0.00000000 :BAN00036: 36 0.404443 0.578139 0.00000000 :BAN00037: 37 0.614607 0.793000 0.00000000 :BAN00038: 38 0.626738 0.816559 0.00000000 :BAN00039: 39 0.691348 0.863271 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1566 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.495981 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849638 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786997 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619278 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130966 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523720537 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443682478 Ry :2S 001: 2S -59.370355548 Ry :2PP001: 2P* -51.072330589 Ry :2P 001: 2P -50.154927585 Ry :3S 001: 3S -6.037865286 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.345 0.000 0.000 548.345 :1S 002: 1S -860.283095009 Ry :2S 002: 2S -108.415021007 Ry :2PP002: 2P* -96.771634074 Ry :2P 002: 2P -94.084341725 Ry :3S 002: 3S -13.171739402 Ry :3PP002: 3P* -9.260685792 Ry :3P 002: 3P -8.891629569 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961824 0.000000 14883.124042 14889.085866 :RTO002: 2 39.158169 0.000000 34991.582735 35030.740903 :RTO003: 3 13.991899 0.000000 0.000000 13.991899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549376 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489247 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532118 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554752 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001651 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000952 :DIS : CHARGE DISTANCE ( 0.0003789 for atom 1 spin 1) 0.0002131 :BIG check (qbig,qrms,qtot) 0.126D-03 0.173D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.454D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.579D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.209D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.9934 Expected 0.0711 Next 0.0623 All 0.9927 :INFO : Bounds 0.507D-01 0.200D+00 0.160D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.010 RED 0.993 PRED 0.071 NEXT 0.062 :INFO : DMIXM and Projections 0.507D-01 0.623D-01 :DIRP : |BROYD|= 0.750D-04 |PRATT|= 0.780D-04 ANGLE= 110.9 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.357D-03 ANGLE= 127.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532239 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487366 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272091 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.640 0.000 0.000 -145.640 partial forces :FOR003: 3.ATOM 16.370 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.640 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.370 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.640000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.370000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE301:301. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52475 *10**21 V / m**2 V20 TOT/SRF= 0.45445 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26238 0.00000 0.00000 -0.26238 0.00000 0.00000 0.00000 -0.26238 0.00000 0.00000 -0.26238 0.00000 0.00000 0.00000 0.52475 0.00000 0.00000 0.52475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73475 *10**21 V / m**2 V20 TOT/SRF= -4.10041 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36737 0.00000 0.00000 2.36737 0.00000 0.00000 0.00000 2.36737 0.00000 0.00000 2.36737 0.00000 0.00000 0.00000 -4.73475 0.00000 0.00000 -4.73475 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.917 0.000 0.000 -693.917 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.375 0.000 0.000 -16.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062034E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062034E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545271E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545271E-02 :DEN : DENSITY INTEGRALS = -5974.763250 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36812 -0.60044 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502621 -3.5502621 -3.5422834 -3.5422834 -3.5408438 :EIG00006: -3.5390340 -2.9737284 -2.9733607 -2.1787613 -2.1787089 :EIG00011: -2.1781745 -2.1780199 -2.1772431 -2.1772431 -2.1771109 :EIG00016: -2.1771109 -2.1761234 -2.1760860 -0.4963034 -0.3971043 :EIG00021: -0.0042467 0.0929534 0.1390117 0.1390117 0.1749654 :EIG00026: 0.2346281 0.2346281 0.2748242 0.2943440 0.3496334 :EIG00031: 0.3574515 0.3574515 0.3965834 0.4764479 0.5780086 :EIG00036: 0.5780086 0.6146068 0.7297285 0.7630704 0.8250575 :EIG00041: 0.8250575 0.8257864 0.9270744 1.0974640 1.1368283 :EIG00046: 1.1368283 1.1624616 1.2066379 1.2195446 1.2195446 :EIG00051: 1.3338758 1.3739628 1.5010132 1.5082309 1.5082309 :EIG00056: 1.6336718 1.6336718 1.6419929 1.7083357 1.7083357 :EIG00061: 1.7564322 1.7744776 1.8146524 1.9697713 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125157 0.178422 2.00000000 :BAN00025: 25 0.140776 0.207498 2.00000000 :BAN00026: 26 0.182071 0.245737 2.00000000 :BAN00027: 27 0.209398 0.252117 2.00000000 :BAN00028: 28 0.217606 0.298570 2.00000000 :BAN00029: 29 0.223767 0.316695 2.00000000 :BAN00030: 30 0.232056 0.349634 1.95535373 :BAN00031: 31 0.288487 0.367107 1.88863432 :BAN00032: 32 0.288582 0.371137 1.86191699 :BAN00033: 33 0.324001 0.460649 0.18087106 :BAN00034: 34 0.324752 0.484758 0.11322390 :BAN00035: 35 0.404421 0.578009 0.00000000 :BAN00036: 36 0.404444 0.578139 0.00000000 :BAN00037: 37 0.614607 0.792999 0.00000000 :BAN00038: 38 0.626738 0.816559 0.00000000 :BAN00039: 39 0.691348 0.863272 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1566 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.495346 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849644 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786990 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619281 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130965 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523626150 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443682628 Ry :2S 001: 2S -59.370354411 Ry :2PP001: 2P* -51.072329639 Ry :2P 001: 2P -50.154926615 Ry :3S 001: 3S -6.037862644 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.322 0.000 0.000 548.322 :1S 002: 1S -860.283087654 Ry :2S 002: 2S -108.415015408 Ry :2PP002: 2P* -96.771628151 Ry :2P 002: 2P -94.084335847 Ry :3S 002: 3S -13.171737589 Ry :3PP002: 3P* -9.260684012 Ry :3P 002: 3P -8.891627855 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961816 0.000000 14883.123750 14889.085566 :RTO002: 2 39.158190 0.000000 34991.582749 35030.740939 :RTO003: 3 13.991895 0.000000 0.000000 13.991895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549209 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489308 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532239 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487366 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003915 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001765 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001029 :DIS : CHARGE DISTANCE ( 0.0003915 for atom 1 spin 1) 0.0002236 :BIG check (qbig,qrms,qtot) 0.130D-03 0.180D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.138D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.466D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.582D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.201D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 1.0258 Expected 0.0623 Next 0.0386 All 1.0272 :INFO : Bounds 0.493D-01 0.200D+00 0.259D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.003 RED 1.026 PRED 0.062 NEXT 0.039 :INFO : DMIXM and Projections 0.493D-01 0.386D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.777D-04 ANGLE= 122.3 DEGREES :DIRB : |BROYD|= 0.314D-03 |PRATT|= 0.357D-03 ANGLE= 135.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532313 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487350 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191729 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272088 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.595 0.000 0.000 -145.595 partial forces :FOR003: 3.ATOM 16.375 0.000 0.000 -16.375 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 -145.595 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.375 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 -145.595000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.375000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE302:302. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52390 *10**21 V / m**2 V20 TOT/SRF= 0.45371 -0.00867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26195 0.00000 0.00000 -0.26195 0.00000 0.00000 0.00000 -0.26195 0.00000 0.00000 -0.26195 0.00000 0.00000 0.00000 0.52390 0.00000 0.00000 0.52390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73422 *10**21 V / m**2 V20 TOT/SRF= -4.09996 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36711 0.00000 0.00000 2.36711 0.00000 0.00000 0.00000 2.36711 0.00000 0.00000 2.36711 0.00000 0.00000 0.00000 -4.73422 0.00000 0.00000 -4.73422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.669 0.000 0.000 -693.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.383 0.000 0.000 -16.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391617E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391617E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062017E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062017E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545174E-02 :DEN : DENSITY INTEGRALS = -5974.763374 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36811 -0.60043 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502600 -3.5502600 -3.5422813 -3.5422813 -3.5408434 :EIG00006: -3.5390336 -2.9737311 -2.9733634 -2.1787614 -2.1787089 :EIG00011: -2.1781744 -2.1780198 -2.1772423 -2.1772423 -2.1771102 :EIG00016: -2.1771102 -2.1761224 -2.1760851 -0.4963030 -0.3971050 :EIG00021: -0.0042452 0.0929574 0.1390121 0.1390121 0.1749690 :EIG00026: 0.2346281 0.2346281 0.2748239 0.2943437 0.3496368 :EIG00031: 0.3574520 0.3574520 0.3965858 0.4764475 0.5780068 :EIG00036: 0.5780068 0.6146067 0.7297306 0.7630687 0.8250582 :EIG00041: 0.8250582 0.8257833 0.9270746 1.0974627 1.1368276 :EIG00046: 1.1368276 1.1624594 1.2066367 1.2195432 1.2195432 :EIG00051: 1.3338734 1.3739610 1.5010156 1.5082312 1.5082312 :EIG00056: 1.6336712 1.6336712 1.6419967 1.7083360 1.7083360 :EIG00061: 1.7564295 1.7744774 1.8146523 1.9697707 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125160 0.178421 2.00000000 :BAN00025: 25 0.140776 0.207498 2.00000000 :BAN00026: 26 0.182071 0.245738 2.00000000 :BAN00027: 27 0.209401 0.252119 2.00000000 :BAN00028: 28 0.217608 0.298571 2.00000000 :BAN00029: 29 0.223769 0.316695 2.00000000 :BAN00030: 30 0.232059 0.349638 1.95535952 :BAN00031: 31 0.288489 0.367108 1.88861758 :BAN00032: 32 0.288584 0.371138 1.86191300 :BAN00033: 33 0.324002 0.460649 0.18088384 :BAN00034: 34 0.324753 0.484758 0.11322606 :BAN00035: 35 0.404422 0.578007 0.00000000 :BAN00036: 36 0.404445 0.578137 0.00000000 :BAN00037: 37 0.614607 0.792998 0.00000000 :BAN00038: 38 0.626737 0.816560 0.00000000 :BAN00039: 39 0.691347 0.863272 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84253 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155710 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1566 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.494834 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786677 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619285 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130963 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523581873 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443686990 Ry :2S 001: 2S -59.370356466 Ry :2PP001: 2P* -51.072332031 Ry :2P 001: 2P -50.154928975 Ry :3S 001: 3S -6.037861262 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.188 0.000 0.000 548.188 :1S 002: 1S -860.283079871 Ry :2S 002: 2S -108.415009971 Ry :2PP002: 2P* -96.771622276 Ry :2P 002: 2P -94.084330032 Ry :3S 002: 3S -13.171736926 Ry :3PP002: 3P* -9.260683362 Ry :3P 002: 3P -8.891627277 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961788 0.000000 14883.123727 14889.085516 :RTO002: 2 39.158209 0.000000 34991.582772 35030.740981 :RTO003: 3 13.991909 0.000000 0.000000 13.991909 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506484 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489393 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532313 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487350 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191729 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004040 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001866 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001067 :DIS : CHARGE DISTANCE ( 0.0004040 for atom 1 spin 1) 0.0002324 :BIG check (qbig,qrms,qtot) 0.135D-03 0.187D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.146D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.487D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 1.0507 Expected 0.0386 Next 0.0334 All 1.0444 :INFO : Bounds 0.472D-01 0.200D+00 0.300D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 1.051 PRED 0.039 NEXT 0.033 :INFO : DMIXM and Projections 0.472D-01 0.334D-01 :DIRP : |BROYD|= 0.702D-04 |PRATT|= 0.785D-04 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.198D-03 |PRATT|= 0.357D-03 ANGLE= 139.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532338 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554755 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272083 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.481 0.000 0.000 -145.481 partial forces :FOR003: 3.ATOM 16.383 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.481 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.383000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE303:303. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.52375 *10**21 V / m**2 V20 TOT/SRF= 0.45358 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26187 0.00000 0.00000 -0.26187 0.00000 0.00000 0.00000 -0.26187 0.00000 0.00000 -0.26187 0.00000 0.00000 0.00000 0.52375 0.00000 0.00000 0.52375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73386 *10**21 V / m**2 V20 TOT/SRF= -4.09965 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36693 0.00000 0.00000 2.36693 0.00000 0.00000 0.00000 2.36693 0.00000 0.00000 2.36693 0.00000 0.00000 0.00000 -4.73386 0.00000 0.00000 -4.73386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.517 0.000 0.000 -693.517 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.389 0.000 0.000 -16.389 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545129E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545129E-02 :DEN : DENSITY INTEGRALS = -5974.763382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54070 -0.46609 v5,v5c,v5x -1.36810 -0.60042 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502583 -3.5502583 -3.5422796 -3.5422796 -3.5408433 :EIG00006: -3.5390335 -2.9737332 -2.9733655 -2.1787621 -2.1787097 :EIG00011: -2.1781751 -2.1780205 -2.1772427 -2.1772427 -2.1771105 :EIG00016: -2.1771105 -2.1761227 -2.1760853 -0.4963025 -0.3971053 :EIG00021: -0.0042443 0.0929602 0.1390127 0.1390127 0.1749717 :EIG00026: 0.2346283 0.2346283 0.2748237 0.2943436 0.3496395 :EIG00031: 0.3574524 0.3574524 0.3965877 0.4764471 0.5780058 :EIG00036: 0.5780058 0.6146068 0.7297323 0.7630678 0.8250586 :EIG00041: 0.8250586 0.8257815 0.9270746 1.0974616 1.1368273 :EIG00046: 1.1368273 1.1624580 1.2066358 1.2195424 1.2195424 :EIG00051: 1.3338720 1.3739601 1.5010171 1.5082311 1.5082311 :EIG00056: 1.6336708 1.6336708 1.6419993 1.7083363 1.7083363 :EIG00061: 1.7564279 1.7744775 1.8146523 1.9697699 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125162 0.178421 2.00000000 :BAN00025: 25 0.140775 0.207499 2.00000000 :BAN00026: 26 0.182072 0.245738 2.00000000 :BAN00027: 27 0.209404 0.252121 2.00000000 :BAN00028: 28 0.217609 0.298571 2.00000000 :BAN00029: 29 0.223771 0.316695 2.00000000 :BAN00030: 30 0.232060 0.349640 1.95536374 :BAN00031: 31 0.288491 0.367108 1.88860534 :BAN00032: 32 0.288587 0.371138 1.86190991 :BAN00033: 33 0.324003 0.460649 0.18089322 :BAN00034: 34 0.324754 0.484759 0.11322778 :BAN00035: 35 0.404422 0.578006 0.00000000 :BAN00036: 36 0.404446 0.578136 0.00000000 :BAN00037: 37 0.614607 0.792997 0.00000000 :BAN00038: 38 0.626736 0.816560 0.00000000 :BAN00039: 39 0.691347 0.863272 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84253 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155696 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1566 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.494363 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849658 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786507 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619288 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523561912 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443689740 Ry :2S 001: 2S -59.370357892 Ry :2PP001: 2P* -51.072333660 Ry :2P 001: 2P -50.154930585 Ry :3S 001: 3S -6.037860229 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.105 0.000 0.000 548.105 :1S 002: 1S -860.283077752 Ry :2S 002: 2S -108.415008752 Ry :2PP002: 2P* -96.771620891 Ry :2P 002: 2P -94.084328668 Ry :3S 002: 3S -13.171737354 Ry :3PP002: 3P* -9.260683787 Ry :3P 002: 3P -8.891627724 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961766 0.000000 14883.123751 14889.085517 :RTO002: 2 39.158218 0.000000 34991.582809 35030.741028 :RTO003: 3 13.991920 0.000000 0.000000 13.991920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489451 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192877 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532338 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554755 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004136 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001927 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001095 :DIS : CHARGE DISTANCE ( 0.0004136 for atom 1 spin 1) 0.0002386 :BIG check (qbig,qrms,qtot) 0.138D-03 0.192D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.151D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.501D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.187D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 1.0334 Expected 0.0334 Next 0.0289 All 1.0292 :INFO : Bounds 0.459D-01 0.200D+00 0.346D+01 0.459D-01 :DIRM : MEMORY 8/8 RESCALE 3.986 RED 1.033 PRED 0.033 NEXT 0.029 :INFO : DMIXM and Projections 0.459D-01 0.289D-01 :DIRP : |BROYD|= 0.775D-04 |PRATT|= 0.790D-04 ANGLE= 31.1 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.357D-03 ANGLE= 31.4 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532343 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554730 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487354 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.412 0.000 0.000 -145.412 partial forces :FOR003: 3.ATOM 16.389 0.000 0.000 -16.389 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 -145.412 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.389 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 -145.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.389000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE304:304. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52300 *10**21 V / m**2 V20 TOT/SRF= 0.45293 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26150 0.00000 0.00000 -0.26150 0.00000 0.00000 0.00000 -0.26150 0.00000 0.00000 -0.26150 0.00000 0.00000 0.00000 0.52300 0.00000 0.00000 0.52300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73506 *10**21 V / m**2 V20 TOT/SRF= -4.10068 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36753 0.00000 0.00000 2.36753 0.00000 0.00000 0.00000 2.36753 0.00000 0.00000 2.36753 0.00000 0.00000 0.00000 -4.73506 0.00000 0.00000 -4.73506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.668 0.000 0.000 -693.668 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.376 0.000 0.000 -16.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391686E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391686E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061788E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061788E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545156E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545156E-02 :DEN : DENSITY INTEGRALS = -5974.763486 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54070 -0.46609 v5,v5c,v5x -1.36811 -0.60043 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502634 -3.5502634 -3.5422847 -3.5422847 -3.5408434 :EIG00006: -3.5390336 -2.9737303 -2.9733626 -2.1787597 -2.1787073 :EIG00011: -2.1781728 -2.1780181 -2.1772402 -2.1772402 -2.1771080 :EIG00016: -2.1771080 -2.1761202 -2.1760828 -0.4963039 -0.3971055 :EIG00021: -0.0042452 0.0929547 0.1390105 0.1390105 0.1749652 :EIG00026: 0.2346268 0.2346268 0.2748235 0.2943426 0.3496329 :EIG00031: 0.3574506 0.3574506 0.3965820 0.4764477 0.5780064 :EIG00036: 0.5780064 0.6146064 0.7297287 0.7630685 0.8250583 :EIG00041: 0.8250583 0.8257827 0.9270750 1.0974643 1.1368274 :EIG00046: 1.1368274 1.1624599 1.2066374 1.2195431 1.2195431 :EIG00051: 1.3338734 1.3739602 1.5010153 1.5082317 1.5082317 :EIG00056: 1.6336714 1.6336714 1.6419950 1.7083351 1.7083351 :EIG00061: 1.7564297 1.7744767 1.8146521 1.9697720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125158 0.178420 2.00000000 :BAN00025: 25 0.140775 0.207498 2.00000000 :BAN00026: 26 0.182069 0.245736 2.00000000 :BAN00027: 27 0.209398 0.252116 2.00000000 :BAN00028: 28 0.217606 0.298569 2.00000000 :BAN00029: 29 0.223767 0.316695 2.00000000 :BAN00030: 30 0.232057 0.349634 1.95535441 :BAN00031: 31 0.288487 0.367106 1.88863221 :BAN00032: 32 0.288582 0.371136 1.86191671 :BAN00033: 33 0.324001 0.460648 0.18087363 :BAN00034: 34 0.324751 0.484758 0.11322304 :BAN00035: 35 0.404420 0.578006 0.00000000 :BAN00036: 36 0.404444 0.578137 0.00000000 :BAN00037: 37 0.614606 0.792998 0.00000000 :BAN00038: 38 0.626737 0.816559 0.00000000 :BAN00039: 39 0.691347 0.863271 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1566 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.495837 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849647 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786566 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619281 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523609557 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443687329 Ry :2S 001: 2S -59.370356801 Ry :2PP001: 2P* -51.072332334 Ry :2P 001: 2P -50.154929282 Ry :3S 001: 3S -6.037863415 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.185 0.000 0.000 548.185 :1S 002: 1S -860.283073068 Ry :2S 002: 2S -108.415004532 Ry :2PP002: 2P* -96.771616578 Ry :2P 002: 2P -94.084324367 Ry :3S 002: 3S -13.171734762 Ry :3PP002: 3P* -9.260681218 Ry :3P 002: 3P -8.891625190 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961810 0.000000 14883.123723 14889.085533 :RTO002: 2 39.158211 0.000000 34991.582696 35030.740906 :RTO003: 3 13.991908 0.000000 0.000000 13.991908 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506357 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549173 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192806 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532343 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554730 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487354 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003904 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001823 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001019 :DIS : CHARGE DISTANCE ( 0.0003904 for atom 1 spin 1) 0.0002249 :BIG check (qbig,qrms,qtot) 0.130D-03 0.181D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.476D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.124D+01 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 0.9470 Expected 0.0289 Next 0.0314 All 0.9496 :INFO : Bounds 0.483D-01 0.200D+00 0.319D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.978 RED 0.947 PRED 0.029 NEXT 0.031 :INFO : DMIXM and Projections 0.483D-01 0.314D-01 :DIRP : |BROYD|= 0.309D-04 |PRATT|= 0.784D-04 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.121D-03 |PRATT|= 0.357D-03 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532350 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554717 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487358 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191750 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272087 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.483 0.000 0.000 -145.483 partial forces :FOR003: 3.ATOM 16.376 0.000 0.000 -16.376 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 -145.483 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.376 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 -145.483000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.376000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE305:305. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.52266 *10**21 V / m**2 V20 TOT/SRF= 0.45264 -0.00868 V22 TOT/SRF= 0.00000 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 0.52266 0.00000 0.00000 0.52266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73563 *10**21 V / m**2 V20 TOT/SRF= -4.10118 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36782 0.00000 0.00000 2.36782 0.00000 0.00000 0.00000 2.36782 0.00000 0.00000 2.36782 0.00000 0.00000 0.00000 -4.73563 0.00000 0.00000 -4.73563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.713 0.000 0.000 -693.713 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.371 0.000 0.000 -16.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545166E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545166E-02 :DEN : DENSITY INTEGRALS = -5974.763495 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46609 v5,v5c,v5x -1.36812 -0.60044 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502656 -3.5502656 -3.5422869 -3.5422869 -3.5408435 :EIG00006: -3.5390337 -2.9737295 -2.9733619 -2.1787590 -2.1787066 :EIG00011: -2.1781721 -2.1780175 -2.1772395 -2.1772395 -2.1771073 :EIG00016: -2.1771073 -2.1761194 -2.1760820 -0.4963045 -0.3971056 :EIG00021: -0.0042455 0.0929525 0.1390095 0.1390095 0.1749624 :EIG00026: 0.2346261 0.2346261 0.2748234 0.2943420 0.3496301 :EIG00031: 0.3574498 0.3574498 0.3965795 0.4764479 0.5780065 :EIG00036: 0.5780065 0.6146063 0.7297272 0.7630687 0.8250582 :EIG00041: 0.8250582 0.8257830 0.9270751 1.0974653 1.1368274 :EIG00046: 1.1368274 1.1624605 1.2066380 1.2195433 1.2195433 :EIG00051: 1.3338738 1.3739601 1.5010146 1.5082319 1.5082319 :EIG00056: 1.6336716 1.6336716 1.6419933 1.7083346 1.7083346 :EIG00061: 1.7564303 1.7744763 1.8146520 1.9697728 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125156 0.178420 2.00000000 :BAN00025: 25 0.140774 0.207497 2.00000000 :BAN00026: 26 0.182068 0.245735 2.00000000 :BAN00027: 27 0.209395 0.252114 2.00000000 :BAN00028: 28 0.217605 0.298568 2.00000000 :BAN00029: 29 0.223766 0.316694 2.00000000 :BAN00030: 30 0.232056 0.349631 1.95535058 :BAN00031: 31 0.288485 0.367105 1.88864325 :BAN00032: 32 0.288580 0.371135 1.86191941 :BAN00033: 33 0.324000 0.460648 0.18086574 :BAN00034: 34 0.324750 0.484757 0.11322102 :BAN00035: 35 0.404419 0.578006 0.00000000 :BAN00036: 36 0.404443 0.578137 0.00000000 :BAN00037: 37 0.614606 0.792998 0.00000000 :BAN00038: 38 0.626738 0.816558 0.00000000 :BAN00039: 39 0.691347 0.863270 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84252 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155737 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1566 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.496458 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849643 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786570 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619278 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130962 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523639925 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443686787 Ry :2S 001: 2S -59.370356686 Ry :2PP001: 2P* -51.072332139 Ry :2P 001: 2P -50.154929095 Ry :3S 001: 3S -6.037864866 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.208 0.000 0.000 548.208 :1S 002: 1S -860.283071638 Ry :2S 002: 2S -108.415003270 Ry :2PP002: 2P* -96.771615282 Ry :2P 002: 2P -94.084323076 Ry :3S 002: 3S -13.171734021 Ry :3PP002: 3P* -9.260680483 Ry :3P 002: 3P -8.891624465 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961826 0.000000 14883.123717 14889.085544 :RTO002: 2 39.158210 0.000000 34991.582664 35030.740873 :RTO003: 3 13.991906 0.000000 0.000000 13.991906 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489295 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532350 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554717 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487358 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191750 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001781 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000987 :DIS : CHARGE DISTANCE ( 0.0003807 for atom 1 spin 1) 0.0002192 :BIG check (qbig,qrms,qtot) 0.127D-03 0.176D-03 0.219D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9773 Expected 0.0314 Next 0.0217 All 0.9779 :INFO : Bounds 0.494D-01 0.200D+00 0.460D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.977 PRED 0.031 NEXT 0.022 :INFO : DMIXM and Projections 0.494D-01 0.217D-01 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.781D-04 ANGLE= 149.9 DEGREES :DIRB : |BROYD|= 0.583D-03 |PRATT|= 0.357D-03 ANGLE= 149.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487351 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191751 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272089 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.505 0.000 0.000 -145.505 partial forces :FOR003: 3.ATOM 16.371 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.505 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.371 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.505000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE306:306. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.52471 *10**21 V / m**2 V20 TOT/SRF= 0.45441 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26235 0.00000 0.00000 -0.26235 0.00000 0.00000 0.00000 -0.26235 0.00000 0.00000 -0.26235 0.00000 0.00000 0.00000 0.52471 0.00000 0.00000 0.52471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73305 *10**21 V / m**2 V20 TOT/SRF= -4.09894 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36653 0.00000 0.00000 2.36653 0.00000 0.00000 0.00000 2.36653 0.00000 0.00000 2.36653 0.00000 0.00000 0.00000 -4.73305 0.00000 0.00000 -4.73305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.591 0.000 0.000 -693.591 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.388 0.000 0.000 -16.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391852E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391852E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062298E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545119E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545119E-02 :DEN : DENSITY INTEGRALS = -5974.763685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36810 -0.60042 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502562 -3.5502562 -3.5422774 -3.5422774 -3.5408432 :EIG00006: -3.5390334 -2.9737301 -2.9733625 -2.1787593 -2.1787069 :EIG00011: -2.1781723 -2.1780177 -2.1772402 -2.1772402 -2.1771080 :EIG00016: -2.1771080 -2.1761203 -2.1760829 -0.4963020 -0.3971049 :EIG00021: -0.0042440 0.0929617 0.1390135 0.1390135 0.1749736 :EIG00026: 0.2346289 0.2346289 0.2748240 0.2943442 0.3496419 :EIG00031: 0.3574533 0.3574533 0.3965898 0.4764475 0.5780063 :EIG00036: 0.5780063 0.6146073 0.7297335 0.7630680 0.8250587 :EIG00041: 0.8250587 0.8257817 0.9270747 1.0974613 1.1368276 :EIG00046: 1.1368276 1.1624582 1.2066362 1.2195428 1.2195428 :EIG00051: 1.3338722 1.3739605 1.5010177 1.5082311 1.5082311 :EIG00056: 1.6336707 1.6336707 1.6420001 1.7083369 1.7083369 :EIG00061: 1.7564279 1.7744778 1.8146525 1.9697697 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125163 0.178421 2.00000000 :BAN00025: 25 0.140776 0.207499 2.00000000 :BAN00026: 26 0.182072 0.245739 2.00000000 :BAN00027: 27 0.209405 0.252123 2.00000000 :BAN00028: 28 0.217610 0.298572 2.00000000 :BAN00029: 29 0.223772 0.316696 2.00000000 :BAN00030: 30 0.232061 0.349643 1.95536660 :BAN00031: 31 0.288492 0.367109 1.88859643 :BAN00032: 32 0.288588 0.371139 1.86190862 :BAN00033: 33 0.324004 0.460649 0.18089900 :BAN00034: 34 0.324755 0.484759 0.11322935 :BAN00035: 35 0.404423 0.578006 0.00000000 :BAN00036: 36 0.404446 0.578137 0.00000000 :BAN00037: 37 0.614607 0.792997 0.00000000 :BAN00038: 38 0.626736 0.816561 0.00000000 :BAN00039: 39 0.691347 0.863273 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84253 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2270 0.0302 2.1447 4.3348 0.0000 1.3556 1.2625 1.2168 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1565 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.493749 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849660 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6055 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786535 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619289 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523455945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443687222 Ry :2S 001: 2S -59.370356012 Ry :2PP001: 2P* -51.072331693 Ry :2P 001: 2P -50.154928627 Ry :3S 001: 3S -6.037858728 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.142 0.000 0.000 548.142 :1S 002: 1S -860.283071928 Ry :2S 002: 2S -108.415003579 Ry :2PP002: 2P* -96.771615579 Ry :2P 002: 2P -94.084323375 Ry :3S 002: 3S -13.171734606 Ry :3PP002: 3P* -9.260681067 Ry :3P 002: 3P -8.891625053 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961761 0.000000 14883.123851 14889.085612 :RTO002: 2 39.158197 0.000000 34991.582647 35030.740844 :RTO003: 3 13.991902 0.000000 0.000000 13.991902 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506658 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548806 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489467 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192895 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487351 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191751 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001948 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001096 :DIS : CHARGE DISTANCE ( 0.0004189 for atom 1 spin 1) 0.0002411 :BIG check (qbig,qrms,qtot) 0.140D-03 0.194D-03 0.241D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.154D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.513D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.171D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.1046 Expected 0.0217 Next 0.0160 All 1.1029 :INFO : Bounds 0.448D-01 0.200D+00 0.627D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 1.105 PRED 0.022 NEXT 0.016 :INFO : DMIXM and Projections 0.448D-01 0.160D-01 :DIRP : |BROYD|= 0.112D-03 |PRATT|= 0.782D-04 ANGLE= 152.4 DEGREES :DIRB : |BROYD|= 0.479D-03 |PRATT|= 0.357D-03 ANGLE= 150.5 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487342 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272079 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.449 0.000 0.000 -145.449 partial forces :FOR003: 3.ATOM 16.388 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.449 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.449000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.388000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE307:307. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52675 *10**21 V / m**2 V20 TOT/SRF= 0.45618 -0.00864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26338 0.00000 0.00000 -0.26338 0.00000 0.00000 0.00000 -0.26338 0.00000 0.00000 -0.26338 0.00000 0.00000 0.00000 0.52675 0.00000 0.00000 0.52675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73102 *10**21 V / m**2 V20 TOT/SRF= -4.09719 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36551 0.00000 0.00000 2.36551 0.00000 0.00000 0.00000 2.36551 0.00000 0.00000 2.36551 0.00000 0.00000 0.00000 -4.73102 0.00000 0.00000 -4.73102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09585 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 0.05534 0.00000 0.00000 0.05534 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.503 0.000 0.000 -693.503 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.400 0.000 0.000 -16.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062814E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062814E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545083E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545083E-02 :DEN : DENSITY INTEGRALS = -5974.763880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60040 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54068 -0.46609 v5,v5c,v5x -1.36808 -0.60040 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502481 -3.5502481 -3.5422694 -3.5422694 -3.5408433 :EIG00006: -3.5390334 -2.9737307 -2.9733630 -2.1787593 -2.1787069 :EIG00011: -2.1781723 -2.1780177 -2.1772406 -2.1772406 -2.1771084 :EIG00016: -2.1771084 -2.1761208 -2.1760834 -0.4963000 -0.3971043 :EIG00021: -0.0042428 0.0929694 0.1390166 0.1390166 0.1749830 :EIG00026: 0.2346312 0.2346312 0.2748245 0.2943458 0.3496520 :EIG00031: 0.3574561 0.3574561 0.3965985 0.4764472 0.5780062 :EIG00036: 0.5780062 0.6146081 0.7297387 0.7630674 0.8250593 :EIG00041: 0.8250593 0.8257805 0.9270743 1.0974582 1.1368278 :EIG00046: 1.1368278 1.1624567 1.2066350 1.2195425 1.2195425 :EIG00051: 1.3338710 1.3739608 1.5010201 1.5082305 1.5082305 :EIG00056: 1.6336700 1.6336700 1.6420054 1.7083389 1.7083389 :EIG00061: 1.7564261 1.7744789 1.8146531 1.9697673 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125168 0.178422 2.00000000 :BAN00025: 25 0.140777 0.207501 2.00000000 :BAN00026: 26 0.182076 0.245742 2.00000000 :BAN00027: 27 0.209414 0.252130 2.00000000 :BAN00028: 28 0.217614 0.298574 2.00000000 :BAN00029: 29 0.223776 0.316697 2.00000000 :BAN00030: 30 0.232065 0.349653 1.95538031 :BAN00031: 31 0.288498 0.367112 1.88855633 :BAN00032: 32 0.288595 0.371142 1.86189956 :BAN00033: 33 0.324008 0.460651 0.18092742 :BAN00034: 34 0.324758 0.484761 0.11323638 :BAN00035: 35 0.404427 0.578006 0.00000000 :BAN00036: 36 0.404450 0.578137 0.00000000 :BAN00037: 37 0.614608 0.792997 0.00000000 :BAN00038: 38 0.626735 0.816564 0.00000000 :BAN00039: 39 0.691347 0.863275 0.00000000 Energy to separate low and high energystates: -0.05424 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84253 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155648 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2269 0.0302 2.1447 4.3348 0.0000 1.3556 1.2624 1.2168 2.3922 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4137 0.1357 6.1565 0.2694 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.491330 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1240 1.6056 0.1384 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.786494 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619299 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3114 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130961 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523299497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443686566 Ry :2S 001: 2S -59.370354816 Ry :2PP001: 2P* -51.072330628 Ry :2P 001: 2P -50.154927549 Ry :3S 001: 3S -6.037853598 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.092 0.000 0.000 548.092 :1S 002: 1S -860.283071360 Ry :2S 002: 2S -108.415003101 Ry :2PP002: 2P* -96.771615069 Ry :2P 002: 2P -94.084322869 Ry :3S 002: 3S -13.171734834 Ry :3PP002: 3P* -9.260681299 Ry :3P 002: 3P -8.891625298 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961707 0.000000 14883.124008 14889.085715 :RTO002: 2 39.158186 0.000000 34991.582594 35030.740780 :RTO003: 3 13.991899 0.000000 0.000000 13.991899 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506986 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1548404 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489609 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192991 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487342 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004502 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001178 :DIS : CHARGE DISTANCE ( 0.0004502 for atom 1 spin 1) 0.0002590 :BIG check (qbig,qrms,qtot) 0.150D-03 0.208D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88601 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.553D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.578D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.188D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 1.0780 Expected 0.0160 Next 0.0730 All 1.0778 :INFO : Bounds 0.416D-01 0.200D+00 0.137D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 4.213 RED 1.078 PRED 0.016 NEXT 0.073 :INFO : DMIXM and Projections 0.416D-01 0.730D-01 :DIRP : |BROYD|= 0.162D-02 |PRATT|= 0.832D-04 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.651D-02 |PRATT|= 0.358D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554237 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487515 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.411 0.000 0.000 -145.411 partial forces :FOR003: 3.ATOM 16.400 0.000 0.000 -16.400 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 -145.411 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.400 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 -145.411000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.400000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE308:308. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50103 *10**21 V / m**2 V20 TOT/SRF= 0.43390 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25051 0.00000 0.00000 -0.25051 0.00000 0.00000 0.00000 -0.25051 0.00000 0.00000 -0.25051 0.00000 0.00000 0.00000 0.50103 0.00000 0.00000 0.50103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75757 *10**21 V / m**2 V20 TOT/SRF= -4.12017 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37878 0.00000 0.00000 2.37878 0.00000 0.00000 0.00000 2.37878 0.00000 0.00000 2.37878 0.00000 0.00000 0.00000 -4.75757 0.00000 0.00000 -4.75757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.312 0.000 0.000 -695.312 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.233 0.000 0.000 -16.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389970E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389970E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545626E-02 :DEN : DENSITY INTEGRALS = -5974.762218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503592 -3.5503592 -3.5423803 -3.5423803 -3.5408427 :EIG00006: -3.5390327 -2.9737065 -2.9733388 -2.1787469 -2.1786944 :EIG00011: -2.1781606 -2.1780060 -2.1772249 -2.1772249 -2.1770927 :EIG00016: -2.1770927 -2.1761037 -2.1760663 -0.4963277 -0.3971101 :EIG00021: -0.0042614 0.0928600 0.1389726 0.1389726 0.1748504 :EIG00026: 0.2346005 0.2346005 0.2748190 0.2943246 0.3495118 :EIG00031: 0.3574173 0.3574173 0.3964768 0.4764532 0.5780118 :EIG00036: 0.5780118 0.6145975 0.7296661 0.7630777 0.8250510 :EIG00041: 0.8250510 0.8258007 0.9270795 1.0975048 1.1368264 :EIG00046: 1.1368264 1.1624806 1.2066556 1.2195502 1.2195502 :EIG00051: 1.3338917 1.3739592 1.5009848 1.5082392 1.5082392 :EIG00056: 1.6336810 1.6336810 1.6419278 1.7083116 1.7083116 :EIG00061: 1.7564549 1.7744653 1.8146452 1.9698026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207480 2.00000000 :BAN00026: 26 0.182031 0.245702 2.00000000 :BAN00027: 27 0.209296 0.252030 2.00000000 :BAN00028: 28 0.217553 0.298538 2.00000000 :BAN00029: 29 0.223712 0.316681 2.00000000 :BAN00030: 30 0.232007 0.349513 1.95518766 :BAN00031: 31 0.288418 0.367070 1.88912426 :BAN00032: 32 0.288501 0.371098 1.86202504 :BAN00033: 33 0.323955 0.460631 0.18052536 :BAN00034: 34 0.324706 0.484738 0.11313768 :BAN00035: 35 0.404382 0.578012 0.00000000 :BAN00036: 36 0.404405 0.578142 0.00000000 :BAN00037: 37 0.614597 0.793005 0.00000000 :BAN00038: 38 0.626756 0.816528 0.00000000 :BAN00039: 39 0.691351 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156224 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2274 0.0302 2.1447 4.3349 0.0000 1.3555 1.2630 1.2170 2.3920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1357 6.1570 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.524537 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849465 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5594 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.787445 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619162 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130966 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525176401 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5271949202 = 26.1630302071 sum_i Sigma_oo(i)*n(i)/2= 81.8032783437 *n/2= 81.8304051847 :EORB -0.63256029706 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443683661 Ry :2S 001: 2S -59.370364034 Ry :2PP001: 2P* -51.072337344 Ry :2P 001: 2P -50.154934506 Ry :3S 001: 3S -6.037924050 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.114 0.000 0.000 549.114 :1S 002: 1S -860.283058868 Ry :2S 002: 2S -108.414990767 Ry :2PP002: 2P* -96.771602845 Ry :2P 002: 2P -94.084310632 Ry :3S 002: 3S -13.171719798 Ry :3PP002: 3P* -9.260666327 Ry :3P 002: 3P -8.891610313 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962491 0.000000 14883.122109 14889.084600 :RTO002: 2 39.158230 0.000000 34991.582672 35030.740902 :RTO003: 3 13.991834 0.000000 0.000000 13.991834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191621 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554237 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487515 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000097 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000228 :DIS : CHARGE DISTANCE ( 0.0000228 for atom 3 spin 1) 0.0000148 :BIG check (qbig,qrms,qtot) 0.759D-05 0.112D-04 0.148D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.273D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.321D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.147D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 0.1229 Expected 0.0730 Next 0.9763 All 0.0665 :INFO : Bounds 0.831D-01 0.200D+00 0.102D+00 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 3.839 RED 0.123 PRED 0.073 NEXT 0.976 :INFO : DMIXM and Projections 0.831D-01 0.976D+00 :DIRP : |BROYD|= 0.290D-04 |PRATT|= 0.248D-04 ANGLE= 10.4 DEGREES :DIRB : |BROYD|= 0.589D-04 |PRATT|= 0.474D-04 ANGLE= 16.9 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533207 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487517 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.272189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.198 0.000 0.000 -146.198 partial forces :FOR003: 3.ATOM 16.233 0.000 0.000 -16.233 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.198 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.233 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.198000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.233000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE309:309. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50100 *10**21 V / m**2 V20 TOT/SRF= 0.43388 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 0.50100 0.00000 0.00000 0.50100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75757 *10**21 V / m**2 V20 TOT/SRF= -4.12018 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37879 0.00000 0.00000 2.37879 0.00000 0.00000 0.00000 2.37879 0.00000 0.00000 2.37879 0.00000 0.00000 0.00000 -4.75757 0.00000 0.00000 -4.75757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.364 0.000 0.000 -695.364 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.240 0.000 0.000 -16.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545618E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545618E-02 :DEN : DENSITY INTEGRALS = -5974.762211 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503595 -3.5503595 -3.5423806 -3.5423806 -3.5408439 :EIG00006: -3.5390339 -2.9737037 -2.9733360 -2.1787467 -2.1786943 :EIG00011: -2.1781605 -2.1780059 -2.1772248 -2.1772248 -2.1770926 :EIG00016: -2.1770926 -2.1761036 -2.1760663 -0.4963279 -0.3971104 :EIG00021: -0.0042617 0.0928598 0.1389721 0.1389721 0.1748502 :EIG00026: 0.2346001 0.2346001 0.2748183 0.2943238 0.3495115 :EIG00031: 0.3574168 0.3574168 0.3964765 0.4764531 0.5780115 :EIG00036: 0.5780115 0.6145973 0.7296660 0.7630772 0.8250508 :EIG00041: 0.8250508 0.8258005 0.9270793 1.0975048 1.1368264 :EIG00046: 1.1368264 1.1624797 1.2066552 1.2195501 1.2195501 :EIG00051: 1.3338915 1.3739591 1.5009849 1.5082390 1.5082390 :EIG00056: 1.6336811 1.6336811 1.6419280 1.7083113 1.7083113 :EIG00061: 1.7564544 1.7744655 1.8146449 1.9698025 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207479 2.00000000 :BAN00026: 26 0.182030 0.245702 2.00000000 :BAN00027: 27 0.209296 0.252030 2.00000000 :BAN00028: 28 0.217553 0.298537 2.00000000 :BAN00029: 29 0.223711 0.316681 2.00000000 :BAN00030: 30 0.232006 0.349512 1.95518791 :BAN00031: 31 0.288417 0.367069 1.88912302 :BAN00032: 32 0.288500 0.371097 1.86202502 :BAN00033: 33 0.323954 0.460630 0.18052656 :BAN00034: 34 0.324705 0.484738 0.11313749 :BAN00035: 35 0.404381 0.578011 0.00000000 :BAN00036: 36 0.404405 0.578141 0.00000000 :BAN00037: 37 0.614597 0.793004 0.00000000 :BAN00038: 38 0.626755 0.816528 0.00000000 :BAN00039: 39 0.691351 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1570 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.515941 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.765967 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619124 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131124 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526114802 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443684559 Ry :2S 001: 2S -59.370365121 Ry :2PP001: 2P* -51.072338422 Ry :2P 001: 2P -50.154935583 Ry :3S 001: 3S -6.037924708 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.154 0.000 0.000 549.154 :1S 002: 1S -860.283057717 Ry :2S 002: 2S -108.414989907 Ry :2PP002: 2P* -96.771601927 Ry :2P 002: 2P -94.084309722 Ry :3S 002: 3S -13.171719661 Ry :3PP002: 3P* -9.260666193 Ry :3P 002: 3P -8.891610190 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962992 0.000000 14883.122164 14889.085156 :RTO002: 2 39.157523 0.000000 34991.582653 35030.740177 :RTO003: 3 13.991825 0.000000 0.000000 13.991825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555149 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486508 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533207 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487517 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000893 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000441 :DIS : CHARGE DISTANCE ( 0.0004075 for atom 1 spin 1) 0.0001803 :BIG check (qbig,qrms,qtot) 0.136D-03 0.171D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.480D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.596D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.148D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 11.1933 Expected 0.9763 Next 0.0742 All 13.0241 :INFO : Bounds 0.416D-01 0.200D+00 0.135D+01 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 3.840 RED 11.193 PRED 0.976 NEXT 0.074 :INFO : DMIXM and Projections 0.416D-01 0.742D-01 :DIRP : |BROYD|= 0.196D-04 |PRATT|= 0.644D-04 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.884D-04 |PRATT|= 0.309D-03 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533191 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487514 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.210 0.000 0.000 -146.210 partial forces :FOR003: 3.ATOM 16.240 0.000 0.000 -16.240 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 -146.210 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.240 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 -146.210000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.240000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE310:310. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50124 *10**21 V / m**2 V20 TOT/SRF= 0.43409 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25062 0.00000 0.00000 -0.25062 0.00000 0.00000 0.00000 -0.25062 0.00000 0.00000 -0.25062 0.00000 0.00000 0.00000 0.50124 0.00000 0.00000 0.50124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75733 *10**21 V / m**2 V20 TOT/SRF= -4.11997 0.00373 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37866 0.00000 0.00000 2.37866 0.00000 0.00000 0.00000 2.37866 0.00000 0.00000 2.37866 0.00000 0.00000 0.00000 -4.75733 0.00000 0.00000 -4.75733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.306 0.000 0.000 -695.306 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.238 0.000 0.000 -16.238 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545612E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545612E-02 :DEN : DENSITY INTEGRALS = -5974.762203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60066 -0.76764 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503588 -3.5503588 -3.5423799 -3.5423799 -3.5408438 :EIG00006: -3.5390338 -2.9737055 -2.9733378 -2.1787470 -2.1786945 :EIG00011: -2.1781607 -2.1780061 -2.1772250 -2.1772250 -2.1770928 :EIG00016: -2.1770928 -2.1761038 -2.1760664 -0.4963275 -0.3971103 :EIG00021: -0.0042613 0.0928609 0.1389725 0.1389725 0.1748513 :EIG00026: 0.2346004 0.2346004 0.2748184 0.2943240 0.3495126 :EIG00031: 0.3574172 0.3574172 0.3964773 0.4764531 0.5780113 :EIG00036: 0.5780113 0.6145975 0.7296666 0.7630771 0.8250510 :EIG00041: 0.8250510 0.8258002 0.9270793 1.0975043 1.1368264 :EIG00046: 1.1368264 1.1624798 1.2066551 1.2195500 1.2195500 :EIG00051: 1.3338912 1.3739591 1.5009853 1.5082390 1.5082390 :EIG00056: 1.6336809 1.6336809 1.6419288 1.7083117 1.7083117 :EIG00061: 1.7564542 1.7744655 1.8146450 1.9698022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207479 2.00000000 :BAN00026: 26 0.182031 0.245702 2.00000000 :BAN00027: 27 0.209297 0.252031 2.00000000 :BAN00028: 28 0.217553 0.298537 2.00000000 :BAN00029: 29 0.223712 0.316681 2.00000000 :BAN00030: 30 0.232007 0.349513 1.95518940 :BAN00031: 31 0.288418 0.367070 1.88911852 :BAN00032: 32 0.288501 0.371097 1.86202402 :BAN00033: 33 0.323955 0.460630 0.18052987 :BAN00034: 34 0.324706 0.484738 0.11313819 :BAN00035: 35 0.404381 0.578011 0.00000000 :BAN00036: 36 0.404405 0.578141 0.00000000 :BAN00037: 37 0.614597 0.793004 0.00000000 :BAN00038: 38 0.626755 0.816528 0.00000000 :BAN00039: 39 0.691351 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1570 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.515748 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849366 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.765921 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131124 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526106186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443685211 Ry :2S 001: 2S -59.370365442 Ry :2PP001: 2P* -51.072338793 Ry :2P 001: 2P -50.154935950 Ry :3S 001: 3S -6.037924237 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.115 0.000 0.000 549.115 :1S 002: 1S -860.283058029 Ry :2S 002: 2S -108.414990188 Ry :2PP002: 2P* -96.771602213 Ry :2P 002: 2P -94.084310007 Ry :3S 002: 3S -13.171719862 Ry :3PP002: 3P* -9.260666392 Ry :3P 002: 3P -8.891610387 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962983 0.000000 14883.122173 14889.085157 :RTO002: 2 39.157521 0.000000 34991.582661 35030.740182 :RTO003: 3 13.991836 0.000000 0.000000 13.991836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486525 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533191 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487514 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000447 :DIS : CHARGE DISTANCE ( 0.0004044 for atom 1 spin 1) 0.0001789 :BIG check (qbig,qrms,qtot) 0.135D-03 0.170D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.140D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.475D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.149D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9897 Expected 0.0742 Next 0.0519 All 0.9896 :INFO : Bounds 0.420D-01 0.200D+00 0.193D+01 0.420D-01 :DIRM : MEMORY 8/8 RESCALE 3.840 RED 0.990 PRED 0.074 NEXT 0.052 :INFO : DMIXM and Projections 0.420D-01 0.519D-01 :DIRP : |BROYD|= 0.121D-03 |PRATT|= 0.644D-04 ANGLE= 104.7 DEGREES :DIRB : |BROYD|= 0.405D-03 |PRATT|= 0.309D-03 ANGLE= 132.0 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533266 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554260 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191583 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271111 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.191 0.000 0.000 -146.191 partial forces :FOR003: 3.ATOM 16.238 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.191 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.238 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.191000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.238000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE311:311. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50092 *10**21 V / m**2 V20 TOT/SRF= 0.43381 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25046 0.00000 0.00000 -0.25046 0.00000 0.00000 0.00000 -0.25046 0.00000 0.00000 -0.25046 0.00000 0.00000 0.00000 0.50092 0.00000 0.00000 0.50092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75769 *10**21 V / m**2 V20 TOT/SRF= -4.12028 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37885 0.00000 0.00000 2.37885 0.00000 0.00000 0.00000 2.37885 0.00000 0.00000 2.37885 0.00000 0.00000 0.00000 -4.75769 0.00000 0.00000 -4.75769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.669 0.000 0.000 -695.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.268 0.000 0.000 -16.268 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389870E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389870E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056511E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056511E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545626E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545626E-02 :DEN : DENSITY INTEGRALS = -5974.762339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503571 -3.5503571 -3.5423782 -3.5423782 -3.5408448 :EIG00006: -3.5390349 -2.9736924 -2.9733247 -2.1787465 -2.1786941 :EIG00011: -2.1781602 -2.1780056 -2.1772252 -2.1772252 -2.1770930 :EIG00016: -2.1770930 -2.1761042 -2.1760668 -0.4963292 -0.3971112 :EIG00021: -0.0042629 0.0928593 0.1389718 0.1389718 0.1748516 :EIG00026: 0.2345998 0.2345998 0.2748180 0.2943236 0.3495132 :EIG00031: 0.3574170 0.3574170 0.3964791 0.4764531 0.5780124 :EIG00036: 0.5780124 0.6145964 0.7296663 0.7630766 0.8250501 :EIG00041: 0.8250501 0.8258014 0.9270789 1.0975055 1.1368264 :EIG00046: 1.1368264 1.1624772 1.2066540 1.2195503 1.2195503 :EIG00051: 1.3338925 1.3739596 1.5009845 1.5082386 1.5082386 :EIG00056: 1.6336817 1.6336817 1.6419274 1.7083106 1.7083106 :EIG00061: 1.7564539 1.7744666 1.8146446 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207479 2.00000000 :BAN00026: 26 0.182031 0.245701 2.00000000 :BAN00027: 27 0.209297 0.252031 2.00000000 :BAN00028: 28 0.217553 0.298537 2.00000000 :BAN00029: 29 0.223711 0.316680 2.00000000 :BAN00030: 30 0.232005 0.349514 1.95519042 :BAN00031: 31 0.288417 0.367069 1.88911601 :BAN00032: 32 0.288500 0.371097 1.86202395 :BAN00033: 33 0.323955 0.460631 0.18053032 :BAN00034: 34 0.324705 0.484737 0.11313930 :BAN00035: 35 0.404382 0.578012 0.00000000 :BAN00036: 36 0.404405 0.578142 0.00000000 :BAN00037: 37 0.614596 0.793004 0.00000000 :BAN00038: 38 0.626754 0.816528 0.00000000 :BAN00039: 39 0.691352 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1570 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.514960 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.766216 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131123 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526061239 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443679875 Ry :2S 001: 2S -59.370362056 Ry :2PP001: 2P* -51.072335158 Ry :2P 001: 2P -50.154932336 Ry :3S 001: 3S -6.037923281 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.370 0.000 0.000 549.370 :1S 002: 1S -860.283057640 Ry :2S 002: 2S -108.414989850 Ry :2PP002: 2P* -96.771601861 Ry :2P 002: 2P -94.084309658 Ry :3S 002: 3S -13.171719778 Ry :3PP002: 3P* -9.260666316 Ry :3P 002: 3P -8.891610315 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963004 0.000000 14883.122222 14889.085226 :RTO002: 2 39.157540 0.000000 34991.582620 35030.740160 :RTO003: 3 13.991752 0.000000 0.000000 13.991752 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555116 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533266 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554260 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191583 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004200 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000350 :DIS : CHARGE DISTANCE ( 0.0004200 for atom 1 spin 1) 0.0001808 :BIG check (qbig,qrms,qtot) 0.140D-03 0.176D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.496D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.145D+01 :INFO : Block 4 0.152D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 1.0375 Expected 0.0519 Next 0.0498 All 1.0453 :INFO : Bounds 0.402D-01 0.200D+00 0.201D+01 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 3.846 RED 1.037 PRED 0.052 NEXT 0.050 :INFO : DMIXM and Projections 0.402D-01 0.498D-01 :DIRP : |BROYD|= 0.631D-05 |PRATT|= 0.635D-04 ANGLE= 129.4 DEGREES :DIRB : |BROYD|= 0.301D-04 |PRATT|= 0.309D-03 ANGLE= 138.1 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533269 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191578 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271112 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.299 0.000 0.000 -146.299 partial forces :FOR003: 3.ATOM 16.268 0.000 0.000 -16.268 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 -146.299 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.268 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 -146.299000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.268000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE312:312. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50099 *10**21 V / m**2 V20 TOT/SRF= 0.43387 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 0.50099 0.00000 0.00000 0.50099 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75776 *10**21 V / m**2 V20 TOT/SRF= -4.12034 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37888 0.00000 0.00000 2.37888 0.00000 0.00000 0.00000 2.37888 0.00000 0.00000 2.37888 0.00000 0.00000 0.00000 -4.75776 0.00000 0.00000 -4.75776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.671 0.000 0.000 -695.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.269 0.000 0.000 -16.269 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545635E-02 :DEN : DENSITY INTEGRALS = -5974.762301 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503569 -3.5503569 -3.5423779 -3.5423779 -3.5408450 :EIG00006: -3.5390351 -2.9736929 -2.9733252 -2.1787470 -2.1786945 :EIG00011: -2.1781607 -2.1780061 -2.1772256 -2.1772256 -2.1770934 :EIG00016: -2.1770934 -2.1761047 -2.1760673 -0.4963291 -0.3971112 :EIG00021: -0.0042630 0.0928594 0.1389719 0.1389719 0.1748519 :EIG00026: 0.2345999 0.2345999 0.2748179 0.2943235 0.3495134 :EIG00031: 0.3574170 0.3574170 0.3964794 0.4764530 0.5780124 :EIG00036: 0.5780124 0.6145964 0.7296664 0.7630765 0.8250501 :EIG00041: 0.8250501 0.8258014 0.9270789 1.0975054 1.1368264 :EIG00046: 1.1368264 1.1624771 1.2066539 1.2195503 1.2195503 :EIG00051: 1.3338925 1.3739596 1.5009844 1.5082386 1.5082386 :EIG00056: 1.6336817 1.6336817 1.6419274 1.7083106 1.7083106 :EIG00061: 1.7564539 1.7744666 1.8146446 1.9698023 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207479 2.00000000 :BAN00026: 26 0.182031 0.245701 2.00000000 :BAN00027: 27 0.209297 0.252031 2.00000000 :BAN00028: 28 0.217553 0.298537 2.00000000 :BAN00029: 29 0.223711 0.316680 2.00000000 :BAN00030: 30 0.232005 0.349514 1.95519087 :BAN00031: 31 0.288417 0.367069 1.88911479 :BAN00032: 32 0.288500 0.371097 1.86202366 :BAN00033: 33 0.323955 0.460631 0.18053114 :BAN00034: 34 0.324705 0.484737 0.11313954 :BAN00035: 35 0.404382 0.578012 0.00000000 :BAN00036: 36 0.404405 0.578142 0.00000000 :BAN00037: 37 0.614596 0.793004 0.00000000 :BAN00038: 38 0.626754 0.816528 0.00000000 :BAN00039: 39 0.691351 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1570 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.514825 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.766231 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131123 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999996 :SUM : SUM OF EIGENVALUES = -94.526070011 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443679771 Ry :2S 001: 2S -59.370361967 Ry :2PP001: 2P* -51.072335069 Ry :2P 001: 2P -50.154932246 Ry :3S 001: 3S -6.037923152 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.372 0.000 0.000 549.372 :1S 002: 1S -860.283059092 Ry :2S 002: 2S -108.414991037 Ry :2PP002: 2P* -96.771603100 Ry :2P 002: 2P -94.084310890 Ry :3S 002: 3S -13.171720261 Ry :3PP002: 3P* -9.260666794 Ry :3P 002: 3P -8.891610780 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963004 0.000000 14883.122221 14889.085224 :RTO002: 2 39.157542 0.000000 34991.582641 35030.740182 :RTO003: 3 13.991755 0.000000 0.000000 13.991755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486534 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533269 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191578 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004203 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000877 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000346 :DIS : CHARGE DISTANCE ( 0.0004203 for atom 1 spin 1) 0.0001809 :BIG check (qbig,qrms,qtot) 0.140D-03 0.176D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.498D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.155D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 1.0027 Expected 0.0498 Next 0.0488 All 1.0035 :INFO : Bounds 0.401D-01 0.200D+00 0.205D+01 0.401D-01 :DIRM : MEMORY 8/8 RESCALE 3.853 RED 1.003 PRED 0.050 NEXT 0.049 :INFO : DMIXM and Projections 0.401D-01 0.488D-01 :DIRP : |BROYD|= 0.207D-04 |PRATT|= 0.635D-04 ANGLE= 47.8 DEGREES :DIRB : |BROYD|= 0.976D-04 |PRATT|= 0.309D-03 ANGLE= 39.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533254 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487522 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191592 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.299 0.000 0.000 -146.299 partial forces :FOR003: 3.ATOM 16.269 0.000 0.000 -16.269 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.299 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.269 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.299000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.269000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE313:313. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50090 *10**21 V / m**2 V20 TOT/SRF= 0.43379 -0.00897 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25045 0.00000 0.00000 -0.25045 0.00000 0.00000 0.00000 -0.25045 0.00000 0.00000 -0.25045 0.00000 0.00000 0.00000 0.50090 0.00000 0.00000 0.50090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75752 *10**21 V / m**2 V20 TOT/SRF= -4.12013 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37876 0.00000 0.00000 2.37876 0.00000 0.00000 0.00000 2.37876 0.00000 0.00000 2.37876 0.00000 0.00000 0.00000 -4.75752 0.00000 0.00000 -4.75752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.660 0.000 0.000 -695.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.267 0.000 0.000 -16.267 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545610E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545610E-02 :DEN : DENSITY INTEGRALS = -5974.762420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503571 -3.5503571 -3.5423782 -3.5423782 -3.5408443 :EIG00006: -3.5390344 -2.9736916 -2.9733239 -2.1787459 -2.1786934 :EIG00011: -2.1781595 -2.1780050 -2.1772244 -2.1772244 -2.1770923 :EIG00016: -2.1770923 -2.1761035 -2.1760661 -0.4963291 -0.3971112 :EIG00021: -0.0042628 0.0928594 0.1389720 0.1389720 0.1748516 :EIG00026: 0.2345998 0.2345998 0.2748182 0.2943239 0.3495132 :EIG00031: 0.3574171 0.3574171 0.3964789 0.4764531 0.5780123 :EIG00036: 0.5780123 0.6145965 0.7296665 0.7630766 0.8250501 :EIG00041: 0.8250501 0.8258013 0.9270790 1.0975055 1.1368264 :EIG00046: 1.1368264 1.1624773 1.2066541 1.2195503 1.2195503 :EIG00051: 1.3338923 1.3739594 1.5009847 1.5082386 1.5082386 :EIG00056: 1.6336816 1.6336816 1.6419277 1.7083108 1.7083108 :EIG00061: 1.7564539 1.7744667 1.8146445 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207479 2.00000000 :BAN00026: 26 0.182031 0.245701 2.00000000 :BAN00027: 27 0.209297 0.252031 2.00000000 :BAN00028: 28 0.217553 0.298537 2.00000000 :BAN00029: 29 0.223711 0.316681 2.00000000 :BAN00030: 30 0.232005 0.349514 1.95519029 :BAN00031: 31 0.288417 0.367070 1.88911627 :BAN00032: 32 0.288501 0.371097 1.86202401 :BAN00033: 33 0.323955 0.460631 0.18053011 :BAN00034: 34 0.324705 0.484737 0.11313931 :BAN00035: 35 0.404382 0.578012 0.00000000 :BAN00036: 36 0.404405 0.578142 0.00000000 :BAN00037: 37 0.614597 0.793004 0.00000000 :BAN00038: 38 0.626754 0.816528 0.00000000 :BAN00039: 39 0.691352 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1570 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.515114 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849367 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.766190 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131122 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.526037602 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443679679 Ry :2S 001: 2S -59.370361850 Ry :2PP001: 2P* -51.072334952 Ry :2P 001: 2P -50.154932130 Ry :3S 001: 3S -6.037923108 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.362 0.000 0.000 549.362 :1S 002: 1S -860.283055181 Ry :2S 002: 2S -108.414987846 Ry :2PP002: 2P* -96.771599767 Ry :2P 002: 2P -94.084307576 Ry :3S 002: 3S -13.171719014 Ry :3PP002: 3P* -9.260665561 Ry :3P 002: 3P -8.891609582 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963003 0.000000 14883.122231 14889.085233 :RTO002: 2 39.157539 0.000000 34991.582581 35030.740119 :RTO003: 3 13.991748 0.000000 0.000000 13.991748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486539 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191231 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533254 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487522 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191592 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000354 :DIS : CHARGE DISTANCE ( 0.0004196 for atom 1 spin 1) 0.0001803 :BIG check (qbig,qrms,qtot) 0.140D-03 0.175D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.493D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.581D+00 :INFO : Block 3 0.154D+01 :INFO : Block 4 0.157D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 0.9906 Expected 0.0488 Next 0.0326 All 0.9892 :INFO : Bounds 0.405D-01 0.200D+00 0.307D+01 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 3.859 RED 0.991 PRED 0.049 NEXT 0.033 :INFO : DMIXM and Projections 0.405D-01 0.326D-01 :DIRP : |BROYD|= 0.402D-04 |PRATT|= 0.638D-04 ANGLE= 70.3 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.309D-03 ANGLE= 55.6 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554248 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271110 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.298 0.000 0.000 -146.298 partial forces :FOR003: 3.ATOM 16.267 0.000 0.000 -16.267 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.298 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.267 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.298000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.267000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE314:314. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50117 *10**21 V / m**2 V20 TOT/SRF= 0.43403 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25059 0.00000 0.00000 -0.25059 0.00000 0.00000 0.00000 -0.25059 0.00000 0.00000 -0.25059 0.00000 0.00000 0.00000 0.50117 0.00000 0.00000 0.50117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75683 *10**21 V / m**2 V20 TOT/SRF= -4.11953 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37841 0.00000 0.00000 2.37841 0.00000 0.00000 0.00000 2.37841 0.00000 0.00000 2.37841 0.00000 0.00000 0.00000 -4.75683 0.00000 0.00000 -4.75683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.615 0.000 0.000 -695.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.275 0.000 0.000 -16.275 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389951E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389951E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056702E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056702E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545609E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545609E-02 :DEN : DENSITY INTEGRALS = -5974.762197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54081 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503572 -3.5503572 -3.5423783 -3.5423783 -3.5408479 :EIG00006: -3.5390380 -2.9736926 -2.9733249 -2.1787466 -2.1786942 :EIG00011: -2.1781603 -2.1780057 -2.1772254 -2.1772254 -2.1770932 :EIG00016: -2.1770932 -2.1761045 -2.1760671 -0.4963283 -0.3971107 :EIG00021: -0.0042625 0.0928610 0.1389716 0.1389716 0.1748529 :EIG00026: 0.2345999 0.2345999 0.2748163 0.2943218 0.3495142 :EIG00031: 0.3574164 0.3574164 0.3964795 0.4764529 0.5780115 :EIG00036: 0.5780115 0.6145968 0.7296674 0.7630757 0.8250504 :EIG00041: 0.8250504 0.8258008 0.9270789 1.0975047 1.1368265 :EIG00046: 1.1368265 1.1624761 1.2066534 1.2195501 1.2195501 :EIG00051: 1.3338920 1.3739598 1.5009856 1.5082386 1.5082386 :EIG00056: 1.6336817 1.6336817 1.6419293 1.7083108 1.7083108 :EIG00061: 1.7564529 1.7744671 1.8146444 1.9698018 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207479 2.00000000 :BAN00026: 26 0.182031 0.245701 2.00000000 :BAN00027: 27 0.209298 0.252031 2.00000000 :BAN00028: 28 0.217552 0.298535 2.00000000 :BAN00029: 29 0.223711 0.316679 2.00000000 :BAN00030: 30 0.232006 0.349515 1.95519315 :BAN00031: 31 0.288417 0.367069 1.88910622 :BAN00032: 32 0.288500 0.371097 1.86202268 :BAN00033: 33 0.323953 0.460630 0.18053848 :BAN00034: 34 0.324704 0.484737 0.11313946 :BAN00035: 35 0.404381 0.578012 0.00000000 :BAN00036: 36 0.404404 0.578141 0.00000000 :BAN00037: 37 0.614597 0.793004 0.00000000 :BAN00038: 38 0.626754 0.816529 0.00000000 :BAN00039: 39 0.691351 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156323 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1570 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.514026 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849365 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.766191 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526073759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443685931 Ry :2S 001: 2S -59.370366952 Ry :2PP001: 2P* -51.072340255 Ry :2P 001: 2P -50.154937414 Ry :3S 001: 3S -6.037924551 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.345 0.000 0.000 549.345 :1S 002: 1S -860.283058579 Ry :2S 002: 2S -108.414990686 Ry :2PP002: 2P* -96.771602724 Ry :2P 002: 2P -94.084310518 Ry :3S 002: 3S -13.171719978 Ry :3PP002: 3P* -9.260666510 Ry :3P 002: 3P -8.891610494 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962989 0.000000 14883.122237 14889.085226 :RTO002: 2 39.157529 0.000000 34991.582670 35030.740198 :RTO003: 3 13.991751 0.000000 0.000000 13.991751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486521 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191234 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554248 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004065 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000888 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000329 :DIS : CHARGE DISTANCE ( 0.0004065 for atom 1 spin 1) 0.0001761 :BIG check (qbig,qrms,qtot) 0.136D-03 0.170D-03 0.176D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.142D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.484D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.160D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.9854 Expected 0.0326 Next 0.0322 All 0.9829 :INFO : Bounds 0.412D-01 0.200D+00 0.310D+01 0.412D-01 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 0.985 PRED 0.033 NEXT 0.032 :INFO : DMIXM and Projections 0.412D-01 0.322D-01 :DIRP : |BROYD|= 0.164D-04 |PRATT|= 0.642D-04 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.440D-04 |PRATT|= 0.309D-03 ANGLE= 56.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554241 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191555 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.270 0.000 0.000 -146.270 partial forces :FOR003: 3.ATOM 16.275 0.000 0.000 -16.275 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 -146.270 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.275 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 -146.270000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.275000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE315:315. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50100 *10**21 V / m**2 V20 TOT/SRF= 0.43388 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 0.50100 0.00000 0.00000 0.50100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75654 *10**21 V / m**2 V20 TOT/SRF= -4.11929 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37827 0.00000 0.00000 2.37827 0.00000 0.00000 0.00000 2.37827 0.00000 0.00000 2.37827 0.00000 0.00000 0.00000 -4.75654 0.00000 0.00000 -4.75654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.601 0.000 0.000 -695.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.277 0.000 0.000 -16.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056762E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056762E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545605E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545605E-02 :DEN : DENSITY INTEGRALS = -5974.762149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54081 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503576 -3.5503576 -3.5423787 -3.5423787 -3.5408486 :EIG00006: -3.5390387 -2.9736926 -2.9733249 -2.1787466 -2.1786941 :EIG00011: -2.1781602 -2.1780056 -2.1772253 -2.1772253 -2.1770932 :EIG00016: -2.1770932 -2.1761045 -2.1760671 -0.4963280 -0.3971105 :EIG00021: -0.0042624 0.0928612 0.1389715 0.1389715 0.1748529 :EIG00026: 0.2345999 0.2345999 0.2748159 0.2943214 0.3495141 :EIG00031: 0.3574161 0.3574161 0.3964793 0.4764530 0.5780114 :EIG00036: 0.5780114 0.6145969 0.7296676 0.7630755 0.8250505 :EIG00041: 0.8250505 0.8258008 0.9270789 1.0975047 1.1368266 :EIG00046: 1.1368266 1.1624757 1.2066532 1.2195502 1.2195502 :EIG00051: 1.3338920 1.3739600 1.5009860 1.5082387 1.5082387 :EIG00056: 1.6336819 1.6336819 1.6419299 1.7083108 1.7083108 :EIG00061: 1.7564528 1.7744673 1.8146443 1.9698018 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207478 2.00000000 :BAN00026: 26 0.182031 0.245701 2.00000000 :BAN00027: 27 0.209298 0.252031 2.00000000 :BAN00028: 28 0.217552 0.298535 2.00000000 :BAN00029: 29 0.223711 0.316679 2.00000000 :BAN00030: 30 0.232007 0.349515 1.95519322 :BAN00031: 31 0.288417 0.367069 1.88910556 :BAN00032: 32 0.288500 0.371097 1.86202273 :BAN00033: 33 0.323953 0.460630 0.18053935 :BAN00034: 34 0.324704 0.484737 0.11313914 :BAN00035: 35 0.404380 0.578011 0.00000000 :BAN00036: 36 0.404404 0.578141 0.00000000 :BAN00037: 37 0.614597 0.793004 0.00000000 :BAN00038: 38 0.626754 0.816529 0.00000000 :BAN00039: 39 0.691351 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1571 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.513915 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.766196 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526079786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443687905 Ry :2S 001: 2S -59.370368520 Ry :2PP001: 2P* -51.072341889 Ry :2P 001: 2P -50.154939041 Ry :3S 001: 3S -6.037925096 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.340 0.000 0.000 549.340 :1S 002: 1S -860.283058964 Ry :2S 002: 2S -108.414991018 Ry :2PP002: 2P* -96.771603070 Ry :2P 002: 2P -94.084310863 Ry :3S 002: 3S -13.171719970 Ry :3PP002: 3P* -9.260666499 Ry :3P 002: 3P -8.891610477 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962987 0.000000 14883.122219 14889.085206 :RTO002: 2 39.157525 0.000000 34991.582696 35030.740221 :RTO003: 3 13.991751 0.000000 0.000000 13.991751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555175 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554241 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191555 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004030 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000899 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000321 :DIS : CHARGE DISTANCE ( 0.0004030 for atom 1 spin 1) 0.0001750 :BIG check (qbig,qrms,qtot) 0.134D-03 0.169D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.481D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.573D+00 :INFO : Block 3 0.164D+01 :INFO : Block 4 0.163D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 0.9956 Expected 0.0322 Next 0.0325 All 0.9942 :INFO : Bounds 0.414D-01 0.200D+00 0.308D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.869 RED 0.996 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.414D-01 0.325D-01 :DIRP : |BROYD|= 0.341D-05 |PRATT|= 0.645D-04 ANGLE= 99.1 DEGREES :DIRB : |BROYD|= 0.734D-05 |PRATT|= 0.309D-03 ANGLE= 116.0 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487524 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191550 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.261 0.000 0.000 -146.261 partial forces :FOR003: 3.ATOM 16.277 0.000 0.000 -16.277 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 -146.261 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.277 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 -146.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.277000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE316:316. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50088 *10**21 V / m**2 V20 TOT/SRF= 0.43378 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25044 0.00000 0.00000 -0.25044 0.00000 0.00000 0.00000 -0.25044 0.00000 0.00000 -0.25044 0.00000 0.00000 0.00000 0.50088 0.00000 0.00000 0.50088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75650 *10**21 V / m**2 V20 TOT/SRF= -4.11925 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37825 0.00000 0.00000 2.37825 0.00000 0.00000 0.00000 2.37825 0.00000 0.00000 2.37825 0.00000 0.00000 0.00000 -4.75650 0.00000 0.00000 -4.75650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.601 0.000 0.000 -695.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.277 0.000 0.000 -16.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389977E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389977E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545606E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545606E-02 :DEN : DENSITY INTEGRALS = -5974.762149 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54081 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503576 -3.5503576 -3.5423787 -3.5423787 -3.5408485 :EIG00006: -3.5390385 -2.9736926 -2.9733250 -2.1787466 -2.1786941 :EIG00011: -2.1781602 -2.1780056 -2.1772254 -2.1772254 -2.1770932 :EIG00016: -2.1770932 -2.1761045 -2.1760671 -0.4963279 -0.3971104 :EIG00021: -0.0042624 0.0928612 0.1389716 0.1389716 0.1748529 :EIG00026: 0.2346000 0.2346000 0.2748160 0.2943215 0.3495141 :EIG00031: 0.3574162 0.3574162 0.3964792 0.4764530 0.5780115 :EIG00036: 0.5780115 0.6145969 0.7296676 0.7630756 0.8250505 :EIG00041: 0.8250505 0.8258009 0.9270790 1.0975047 1.1368267 :EIG00046: 1.1368267 1.1624757 1.2066532 1.2195502 1.2195502 :EIG00051: 1.3338921 1.3739600 1.5009860 1.5082388 1.5082388 :EIG00056: 1.6336819 1.6336819 1.6419299 1.7083108 1.7083108 :EIG00061: 1.7564528 1.7744674 1.8146443 1.9698019 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207478 2.00000000 :BAN00026: 26 0.182031 0.245701 2.00000000 :BAN00027: 27 0.209298 0.252031 2.00000000 :BAN00028: 28 0.217552 0.298535 2.00000000 :BAN00029: 29 0.223711 0.316679 2.00000000 :BAN00030: 30 0.232007 0.349515 1.95519305 :BAN00031: 31 0.288417 0.367069 1.88910610 :BAN00032: 32 0.288500 0.371097 1.86202281 :BAN00033: 33 0.323953 0.460630 0.18053895 :BAN00034: 34 0.324704 0.484738 0.11313909 :BAN00035: 35 0.404380 0.578011 0.00000000 :BAN00036: 36 0.404404 0.578141 0.00000000 :BAN00037: 37 0.614597 0.793004 0.00000000 :BAN00038: 38 0.626754 0.816529 0.00000000 :BAN00039: 39 0.691351 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1571 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.513970 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.766202 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526077990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443687885 Ry :2S 001: 2S -59.370368466 Ry :2PP001: 2P* -51.072341840 Ry :2P 001: 2P -50.154938991 Ry :3S 001: 3S -6.037925044 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.341 0.000 0.000 549.341 :1S 002: 1S -860.283059146 Ry :2S 002: 2S -108.414991164 Ry :2PP002: 2P* -96.771603225 Ry :2P 002: 2P -94.084311016 Ry :3S 002: 3S -13.171719975 Ry :3PP002: 3P* -9.260666503 Ry :3P 002: 3P -8.891610478 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962987 0.000000 14883.122207 14889.085194 :RTO002: 2 39.157525 0.000000 34991.582702 35030.740227 :RTO003: 3 13.991751 0.000000 0.000000 13.991751 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503157 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486510 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487524 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191550 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000318 :DIS : CHARGE DISTANCE ( 0.0004034 for atom 1 spin 1) 0.0001751 :BIG check (qbig,qrms,qtot) 0.134D-03 0.169D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.482D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.170D+01 :INFO : Block 4 0.167D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 1.0006 Expected 0.0325 Next 0.0316 All 1.0006 :INFO : Bounds 0.414D-01 0.200D+00 0.316D+01 0.414D-01 :DIRM : MEMORY 8/8 RESCALE 3.874 RED 1.001 PRED 0.032 NEXT 0.032 :INFO : DMIXM and Projections 0.414D-01 0.316D-01 :DIRP : |BROYD|= 0.759D-05 |PRATT|= 0.646D-04 ANGLE= 74.9 DEGREES :DIRB : |BROYD|= 0.186D-04 |PRATT|= 0.309D-03 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554239 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191560 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271114 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.260 0.000 0.000 -146.260 partial forces :FOR003: 3.ATOM 16.277 0.000 0.000 -16.277 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 -146.260 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.277 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 -146.260000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.277000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE317:317. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50100 *10**21 V / m**2 V20 TOT/SRF= 0.43388 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 -0.25050 0.00000 0.00000 -0.25050 0.00000 0.00000 0.00000 0.50100 0.00000 0.00000 0.50100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75662 *10**21 V / m**2 V20 TOT/SRF= -4.11935 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37831 0.00000 0.00000 2.37831 0.00000 0.00000 0.00000 2.37831 0.00000 0.00000 2.37831 0.00000 0.00000 0.00000 -4.75662 0.00000 0.00000 -4.75662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.590 0.000 0.000 -695.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.277 0.000 0.000 -16.277 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389978E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389978E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545598E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545598E-02 :DEN : DENSITY INTEGRALS = -5974.762124 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54081 -0.46610 v5,v5c,v5x -1.36830 -0.60067 -0.76763 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503579 -3.5503579 -3.5423790 -3.5423790 -3.5408489 :EIG00006: -3.5390390 -2.9736925 -2.9733248 -2.1787467 -2.1786943 :EIG00011: -2.1781604 -2.1780058 -2.1772255 -2.1772255 -2.1770933 :EIG00016: -2.1770933 -2.1761046 -2.1760672 -0.4963281 -0.3971107 :EIG00021: -0.0042624 0.0928611 0.1389712 0.1389712 0.1748526 :EIG00026: 0.2345997 0.2345997 0.2748157 0.2943211 0.3495138 :EIG00031: 0.3574159 0.3574159 0.3964789 0.4764529 0.5780111 :EIG00036: 0.5780111 0.6145968 0.7296674 0.7630754 0.8250505 :EIG00041: 0.8250505 0.8258006 0.9270789 1.0975046 1.1368266 :EIG00046: 1.1368266 1.1624757 1.2066532 1.2195500 1.2195500 :EIG00051: 1.3338918 1.3739598 1.5009859 1.5082387 1.5082387 :EIG00056: 1.6336818 1.6336818 1.6419298 1.7083107 1.7083107 :EIG00061: 1.7564526 1.7744672 1.8146442 1.9698018 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125091 0.178408 2.00000000 :BAN00025: 25 0.140759 0.207478 2.00000000 :BAN00026: 26 0.182031 0.245701 2.00000000 :BAN00027: 27 0.209298 0.252031 2.00000000 :BAN00028: 28 0.217552 0.298535 2.00000000 :BAN00029: 29 0.223710 0.316679 2.00000000 :BAN00030: 30 0.232007 0.349515 1.95519304 :BAN00031: 31 0.288416 0.367069 1.88910598 :BAN00032: 32 0.288500 0.371096 1.86202282 :BAN00033: 33 0.323953 0.460630 0.18053923 :BAN00034: 34 0.324703 0.484737 0.11313894 :BAN00035: 35 0.404380 0.578011 0.00000000 :BAN00036: 36 0.404404 0.578141 0.00000000 :BAN00037: 37 0.614597 0.793004 0.00000000 :BAN00038: 38 0.626753 0.816529 0.00000000 :BAN00039: 39 0.691351 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84245 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3571 1.2643 1.2159 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1571 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.513938 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849364 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2457 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.766173 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131121 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526091535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443688578 Ry :2S 001: 2S -59.370369107 Ry :2PP001: 2P* -51.072342491 Ry :2P 001: 2P -50.154939642 Ry :3S 001: 3S -6.037925460 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.333 0.000 0.000 549.333 :1S 002: 1S -860.283058766 Ry :2S 002: 2S -108.414990923 Ry :2PP002: 2P* -96.771602955 Ry :2P 002: 2P -94.084310750 Ry :3S 002: 3S -13.171720095 Ry :3PP002: 3P* -9.260666624 Ry :3P 002: 3P -8.891610604 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962986 0.000000 14883.122231 14889.085217 :RTO002: 2 39.157527 0.000000 34991.582718 35030.740245 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503143 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555185 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486510 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554239 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191560 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004018 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000899 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000328 :DIS : CHARGE DISTANCE ( 0.0004018 for atom 1 spin 1) 0.0001748 :BIG check (qbig,qrms,qtot) 0.134D-03 0.169D-03 0.175D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.480D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.546D+00 :INFO : Block 3 0.178D+01 :INFO : Block 4 0.269D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.9978 Expected 0.0316 Next 0.3865 All 0.9974 :INFO : Bounds 0.415D-01 0.200D+00 0.259D+00 0.415D-01 :DIRM : MEMORY 8/8 RESCALE 4.261 RED 0.998 PRED 0.032 NEXT 0.386 :INFO : DMIXM and Projections 0.415D-01 0.386D+00 :DIRP : |BROYD|= 0.153D-02 |PRATT|= 0.711D-04 ANGLE= 49.5 DEGREES :DIRB : |BROYD|= 0.564D-02 |PRATT|= 0.310D-03 ANGLE= 26.9 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553997 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487306 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271113 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.257 0.000 0.000 -146.257 partial forces :FOR003: 3.ATOM 16.277 0.000 0.000 -16.277 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 -146.257 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.277 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 -146.257000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.277000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE318:318. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.50249 *10**21 V / m**2 V20 TOT/SRF= 0.43517 -0.00864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25125 0.00000 0.00000 -0.25125 0.00000 0.00000 0.00000 -0.25125 0.00000 0.00000 -0.25125 0.00000 0.00000 0.00000 0.50249 0.00000 0.00000 0.50249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14704E+00 :EFG002: EFG = -4.75236 *10**21 V / m**2 V20 TOT/SRF= -4.11566 0.00347 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37618 0.00000 0.00000 2.37618 0.00000 0.00000 0.00000 2.37618 0.00000 0.00000 2.37618 0.00000 0.00000 0.00000 -4.75236 0.00000 0.00000 -4.75236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11082 *10**21 V / m**2 V20 TOT/SRF= -0.09597 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05541 0.00000 0.00000 0.05541 0.00000 0.00000 0.00000 0.05541 0.00000 0.00000 0.05541 0.00000 0.00000 0.00000 -0.11082 0.00000 0.00000 -0.11082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 691.692 0.000 0.000 -691.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.270 0.000 0.000 -16.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055208E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055208E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543889E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543889E-02 :DEN : DENSITY INTEGRALS = -5974.758853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54078 -0.46612 v5,v5c,v5x -1.36815 -0.60047 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00274 0.67816 -0.67543 v5,v5c,v5x 0.00274 0.67816 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503843 -3.5503843 -3.5424062 -3.5424062 -3.5408711 :EIG00006: -3.5390613 -2.9737101 -2.9733425 -2.1787783 -2.1787259 :EIG00011: -2.1781912 -2.1780366 -2.1772464 -2.1772464 -2.1771142 :EIG00016: -2.1771142 -2.1761220 -2.1760847 -0.4963286 -0.3971296 :EIG00021: -0.0042543 0.0928901 0.1389590 0.1389590 0.1748589 :EIG00026: 0.2345842 0.2345842 0.2747926 0.2942988 0.3495115 :EIG00031: 0.3573992 0.3573992 0.3964577 0.4764310 0.5779654 :EIG00036: 0.5779654 0.6145942 0.7296743 0.7630509 0.8250491 :EIG00041: 0.8250491 0.8257555 0.9270708 1.0974761 1.1368161 :EIG00046: 1.1368161 1.1624623 1.2066359 1.2195246 1.2195246 :EIG00051: 1.3338473 1.3739304 1.5010006 1.5082232 1.5082232 :EIG00056: 1.6336606 1.6336606 1.6419705 1.7083122 1.7083122 :EIG00061: 1.7564195 1.7744571 1.8146257 1.9697825 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125106 0.178379 2.00000000 :BAN00025: 25 0.140734 0.207458 2.00000000 :BAN00026: 26 0.182016 0.245689 2.00000000 :BAN00027: 27 0.209303 0.252026 2.00000000 :BAN00028: 28 0.217548 0.298519 2.00000000 :BAN00029: 29 0.223719 0.316660 2.00000000 :BAN00030: 30 0.232030 0.349512 1.95522040 :BAN00031: 31 0.288419 0.367055 1.88900600 :BAN00032: 32 0.288504 0.371084 1.86199376 :BAN00033: 33 0.323936 0.460605 0.18064225 :BAN00034: 34 0.324686 0.484726 0.11313759 :BAN00035: 35 0.404358 0.577965 0.00000000 :BAN00036: 36 0.404381 0.578095 0.00000000 :BAN00037: 37 0.614594 0.792980 0.00000000 :BAN00038: 38 0.626731 0.816522 0.00000000 :BAN00039: 39 0.691325 0.863242 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156227 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3348 0.0000 1.3570 1.2642 1.2159 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1571 0.2692 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.514460 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849437 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.761481 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619158 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131094 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527160374 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.552628306 = 26.1663551295 sum_i Sigma_oo(i)*n(i)/2= 81.823623789 *n/2= 81.8421612213 :EORB -0.630549763632 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443815878 Ry :2S 001: 2S -59.370469397 Ry :2PP001: 2P* -51.072447231 Ry :2P 001: 2P -50.155043978 Ry :3S 001: 3S -6.037955196 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 546.910 0.000 0.000 546.910 :1S 002: 1S -860.283020053 Ry :2S 002: 2S -108.414972529 Ry :2PP002: 2P* -96.771580644 Ry :2P 002: 2P -94.084288948 Ry :3S 002: 3S -13.171744125 Ry :3PP002: 3P* -9.260690586 Ry :3P 002: 3P -8.891635156 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962478 0.000000 14883.124091 14889.086569 :RTO002: 2 39.157752 0.000000 34991.587105 35030.744857 :RTO003: 3 13.991849 0.000000 0.000000 13.991849 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554194 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487240 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553997 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487306 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192563 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001110 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000736 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000909 :DIS : CHARGE DISTANCE ( 0.0001110 for atom 1 spin 1) 0.0000919 :BIG check (qbig,qrms,qtot) 0.370D-04 0.658D-04 0.919D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88547 DISTAN 0.131D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.151D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.151D+01 :INFO : Block 4 0.215D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.6916 Expected 0.3865 Next 0.9938 All 0.3634 :INFO : Bounds 0.830D-01 0.200D+00 0.101D+00 0.830D-01 :DIRM : MEMORY 8/8 RESCALE 3.867 RED 0.692 PRED 0.386 NEXT 0.994 :INFO : DMIXM and Projections 0.830D-01 0.994D+00 :DIRP : |BROYD|= 0.105D-03 |PRATT|= 0.120D-03 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.317D-03 |PRATT|= 0.224D-03 ANGLE= 38.0 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487296 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192510 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.271090 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 144.782 0.000 0.000 -144.782 partial forces :FOR003: 3.ATOM 16.270 0.000 0.000 -16.270 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -144.782 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.270 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -144.782000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.270000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE319:319. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.50170 *10**21 V / m**2 V20 TOT/SRF= 0.43448 -0.00865 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25085 0.00000 0.00000 -0.25085 0.00000 0.00000 0.00000 -0.25085 0.00000 0.00000 -0.25085 0.00000 0.00000 0.00000 0.50170 0.00000 0.00000 0.50170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75058 *10**21 V / m**2 V20 TOT/SRF= -4.11413 0.00349 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37529 0.00000 0.00000 2.37529 0.00000 0.00000 0.00000 2.37529 0.00000 0.00000 2.37529 0.00000 0.00000 0.00000 -4.75058 0.00000 0.00000 -4.75058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11080 *10**21 V / m**2 V20 TOT/SRF= -0.09596 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11080 0.00000 0.00000 -0.11080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 691.910 0.000 0.000 -691.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.291 0.000 0.000 -16.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055635E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055635E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543936E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543936E-02 :DEN : DENSITY INTEGRALS = -5974.758368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54077 -0.46611 v5,v5c,v5x -1.36816 -0.60047 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00274 0.67816 -0.67543 v5,v5c,v5x 0.00274 0.67816 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503904 -3.5503904 -3.5424123 -3.5424123 -3.5408731 :EIG00006: -3.5390633 -2.9737075 -2.9733399 -2.1787798 -2.1787273 :EIG00011: -2.1781927 -2.1780381 -2.1772492 -2.1772492 -2.1771170 :EIG00016: -2.1771170 -2.1761252 -2.1760879 -0.4963281 -0.3971289 :EIG00021: -0.0042559 0.0928869 0.1389583 0.1389583 0.1748541 :EIG00026: 0.2345841 0.2345841 0.2747914 0.2942984 0.3495058 :EIG00031: 0.3573977 0.3573977 0.3964515 0.4764299 0.5779654 :EIG00036: 0.5779654 0.6145943 0.7296729 0.7630517 0.8250477 :EIG00041: 0.8250477 0.8257590 0.9270701 1.0974751 1.1368170 :EIG00046: 1.1368170 1.1624610 1.2066346 1.2195251 1.2195251 :EIG00051: 1.3338480 1.3739327 1.5009997 1.5082217 1.5082217 :EIG00056: 1.6336609 1.6336609 1.6419715 1.7083118 1.7083118 :EIG00061: 1.7564208 1.7744596 1.8146234 1.9697813 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178380 2.00000000 :BAN00025: 25 0.140735 0.207456 2.00000000 :BAN00026: 26 0.182015 0.245688 2.00000000 :BAN00027: 27 0.209299 0.252023 2.00000000 :BAN00028: 28 0.217546 0.298517 2.00000000 :BAN00029: 29 0.223718 0.316659 2.00000000 :BAN00030: 30 0.232029 0.349507 1.95521216 :BAN00031: 31 0.288416 0.367054 1.88902721 :BAN00032: 32 0.288501 0.371083 1.86199749 :BAN00033: 33 0.323933 0.460603 0.18062980 :BAN00034: 34 0.324683 0.484723 0.11313334 :BAN00035: 35 0.404355 0.577965 0.00000000 :BAN00036: 36 0.404378 0.578095 0.00000000 :BAN00037: 37 0.614594 0.792981 0.00000000 :BAN00038: 38 0.626730 0.816522 0.00000000 :BAN00039: 39 0.691324 0.863243 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2272 0.0302 2.1447 4.3348 0.0000 1.3549 1.2638 1.2166 2.3919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.547345 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849700 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0200 0.0103 0.5594 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6056 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.763491 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619209 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130934 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525987765 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5226296181 = 26.1628163748 sum_i Sigma_oo(i)*n(i)/2= 81.8019479756 *n/2= 81.8566294219 :EORB -0.63708627625 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443820058 Ry :2S 001: 2S -59.370476842 Ry :2PP001: 2P* -51.072454344 Ry :2P 001: 2P -50.155051119 Ry :3S 001: 3S -6.037960300 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.052 0.000 0.000 547.052 :1S 002: 1S -860.283029855 Ry :2S 002: 2S -108.414980058 Ry :2PP002: 2P* -96.771588589 Ry :2P 002: 2P -94.084296839 Ry :3S 002: 3S -13.171746745 Ry :3PP002: 3P* -9.260693178 Ry :3P 002: 3P -8.891637663 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962421 0.000000 14883.124204 14889.086625 :RTO002: 2 39.158467 0.000000 34991.587078 35030.745546 :RTO003: 3 13.991825 0.000000 0.000000 13.991825 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502995 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489871 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487296 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192510 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002437 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000405 :DIS : CHARGE DISTANCE ( 0.0003342 for atom 1 spin 1) 0.0002061 :BIG check (qbig,qrms,qtot) 0.111D-03 0.170D-03 0.206D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88549 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.400D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.141D+01 :INFO : Block 4 0.215D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 2.0263 Expected 0.9938 Next 0.2130 All 2.3207 :INFO : Bounds 0.415D-01 0.200D+00 0.470D+00 0.415D-01 :DIRM : MEMORY 8/8 RESCALE 3.830 RED 2.026 PRED 0.994 NEXT 0.213 :INFO : DMIXM and Projections 0.415D-01 0.213D+00 :DIRP : |BROYD|= 0.549D-03 |PRATT|= 0.648D-04 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.260D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487427 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192028 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 144.858 0.000 0.000 -144.858 partial forces :FOR003: 3.ATOM 16.291 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -144.858 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -144.858000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE320:320. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50178 *10**21 V / m**2 V20 TOT/SRF= 0.43455 -0.00877 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25089 0.00000 0.00000 -0.25089 0.00000 0.00000 0.00000 -0.25089 0.00000 0.00000 -0.25089 0.00000 0.00000 0.00000 0.50178 0.00000 0.00000 0.50178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75033 *10**21 V / m**2 V20 TOT/SRF= -4.11391 0.00360 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37517 0.00000 0.00000 2.37517 0.00000 0.00000 0.00000 2.37517 0.00000 0.00000 2.37517 0.00000 0.00000 0.00000 -4.75033 0.00000 0.00000 -4.75033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11062 *10**21 V / m**2 V20 TOT/SRF= -0.09580 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11062 0.00000 0.00000 -0.11062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.421 0.000 0.000 -693.421 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.303 0.000 0.000 -16.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391033E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391033E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056734E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056734E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544645E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544645E-02 :DEN : DENSITY INTEGRALS = -5974.759539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54078 -0.46611 v5,v5c,v5x -1.36821 -0.60055 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67543 v5,v5c,v5x 0.00275 0.67817 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503806 -3.5503806 -3.5424023 -3.5424023 -3.5408747 :EIG00006: -3.5390649 -2.9737014 -2.9733338 -2.1787633 -2.1787109 :EIG00011: -2.1781765 -2.1780219 -2.1772374 -2.1772374 -2.1771053 :EIG00016: -2.1771053 -2.1761151 -2.1760777 -0.4963251 -0.3971186 :EIG00021: -0.0042579 0.0928780 0.1389615 0.1389615 0.1748534 :EIG00026: 0.2345903 0.2345903 0.2747952 0.2943007 0.3495081 :EIG00031: 0.3574018 0.3574018 0.3964606 0.4764400 0.5779829 :EIG00036: 0.5779829 0.6145968 0.7296720 0.7630594 0.8250498 :EIG00041: 0.8250498 0.8257764 0.9270739 1.0974867 1.1368219 :EIG00046: 1.1368219 1.1624641 1.2066416 1.2195362 1.2195362 :EIG00051: 1.3338667 1.3739460 1.5009967 1.5082295 1.5082295 :EIG00056: 1.6336706 1.6336706 1.6419576 1.7083111 1.7083111 :EIG00061: 1.7564326 1.7744641 1.8146314 1.9697894 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178393 2.00000000 :BAN00025: 25 0.140744 0.207462 2.00000000 :BAN00026: 26 0.182022 0.245693 2.00000000 :BAN00027: 27 0.209298 0.252024 2.00000000 :BAN00028: 28 0.217545 0.298518 2.00000000 :BAN00029: 29 0.223712 0.316662 2.00000000 :BAN00030: 30 0.232021 0.349509 1.95520684 :BAN00031: 31 0.288412 0.367057 1.88904571 :BAN00032: 32 0.288497 0.371086 1.86200871 :BAN00033: 33 0.323935 0.460612 0.18060631 :BAN00034: 34 0.324685 0.484729 0.11313242 :BAN00035: 35 0.404360 0.577983 0.00000000 :BAN00036: 36 0.404384 0.578113 0.00000000 :BAN00037: 37 0.614597 0.792990 0.00000000 :BAN00038: 38 0.626738 0.816526 0.00000000 :BAN00039: 39 0.691334 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155981 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2272 0.0302 2.1447 4.3348 0.0000 1.3549 1.2638 1.2165 2.3919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1567 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.544160 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849657 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6055 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.765400 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619193 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130941 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525546932 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5226296181 = 26.1628163748 sum_i Sigma_oo(i)*n(i)/2= 81.8019479756 *n/2= 81.8566294219 :EORB -0.63708627625 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443782244 Ry :2S 001: 2S -59.370447122 Ry :2PP001: 2P* -51.072423265 Ry :2P 001: 2P -50.155020160 Ry :3S 001: 3S -6.037952721 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.011 0.000 0.000 548.011 :1S 002: 1S -860.283044324 Ry :2S 002: 2S -108.414986025 Ry :2PP002: 2P* -96.771596233 Ry :2P 002: 2P -94.084304266 Ry :3S 002: 3S -13.171733572 Ry :3PP002: 3P* -9.260680032 Ry :3P 002: 3P -8.891624244 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962622 0.000000 14883.123353 14889.085975 :RTO002: 2 39.158300 0.000000 34991.585276 35030.743576 :RTO003: 3 13.991787 0.000000 0.000000 13.991787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551734 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489432 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487427 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192028 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002339 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001863 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000104 :DIS : CHARGE DISTANCE ( 0.0002339 for atom 1 spin 1) 0.0001435 :BIG check (qbig,qrms,qtot) 0.780D-04 0.122D-03 0.144D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88573 DISTAN 0.874D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.258D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.579D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.215D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.6279 Expected 0.2130 Next 0.2730 All 0.6426 :INFO : Bounds 0.646D-01 0.200D+00 0.366D+00 0.646D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 0.628 PRED 0.213 NEXT 0.273 :INFO : DMIXM and Projections 0.646D-01 0.273D+00 :DIRP : |BROYD|= 0.265D-03 |PRATT|= 0.612D-04 ANGLE= 29.9 DEGREES :DIRB : |BROYD|= 0.101D-02 |PRATT|= 0.260D-03 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553932 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487564 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276344 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.410 0.000 0.000 -145.410 partial forces :FOR003: 3.ATOM 16.303 0.000 0.000 -16.303 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.410 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.303 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.410000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.303000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE321:321. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50301 *10**21 V / m**2 V20 TOT/SRF= 0.43562 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25150 0.00000 0.00000 -0.25150 0.00000 0.00000 0.00000 -0.25150 0.00000 0.00000 -0.25150 0.00000 0.00000 0.00000 0.50301 0.00000 0.00000 0.50301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74782 *10**21 V / m**2 V20 TOT/SRF= -4.11173 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37391 0.00000 0.00000 2.37391 0.00000 0.00000 0.00000 2.37391 0.00000 0.00000 2.37391 0.00000 0.00000 0.00000 -4.74782 0.00000 0.00000 -4.74782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00674 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.937 0.000 0.000 -693.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.315 0.000 0.000 -16.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057732E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057732E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544972E-02 :DEN : DENSITY INTEGRALS = -5974.760194 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54079 -0.46611 v5,v5c,v5x -1.36823 -0.60058 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67543 v5,v5c,v5x 0.00276 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503760 -3.5503760 -3.5423976 -3.5423976 -3.5408869 :EIG00006: -3.5390770 -2.9737008 -2.9733332 -2.1787494 -2.1786970 :EIG00011: -2.1781626 -2.1780080 -2.1772258 -2.1772258 -2.1770937 :EIG00016: -2.1770937 -2.1761044 -2.1760670 -0.4963203 -0.3971107 :EIG00021: -0.0042569 0.0928781 0.1389610 0.1389610 0.1748560 :EIG00026: 0.2345933 0.2345933 0.2747907 0.2942942 0.3495120 :EIG00031: 0.3574009 0.3574009 0.3964663 0.4764463 0.5779897 :EIG00036: 0.5779897 0.6145997 0.7296745 0.7630602 0.8250527 :EIG00041: 0.8250527 0.8257820 0.9270763 1.0974919 1.1368244 :EIG00046: 1.1368244 1.1624633 1.2066451 1.2195421 1.2195421 :EIG00051: 1.3338755 1.3739532 1.5009992 1.5082351 1.5082351 :EIG00056: 1.6336758 1.6336758 1.6419545 1.7083109 1.7083109 :EIG00061: 1.7564356 1.7744658 1.8146358 1.9697935 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125102 0.178401 2.00000000 :BAN00025: 25 0.140747 0.207463 2.00000000 :BAN00026: 26 0.182026 0.245694 2.00000000 :BAN00027: 27 0.209299 0.252024 2.00000000 :BAN00028: 28 0.217542 0.298512 2.00000000 :BAN00029: 29 0.223707 0.316659 2.00000000 :BAN00030: 30 0.232021 0.349513 1.95521267 :BAN00031: 31 0.288407 0.367057 1.88902432 :BAN00032: 32 0.288494 0.371086 1.86201253 :BAN00033: 33 0.323931 0.460615 0.18061940 :BAN00034: 34 0.324681 0.484734 0.11313108 :BAN00035: 35 0.404359 0.577990 0.00000000 :BAN00036: 36 0.404383 0.578120 0.00000000 :BAN00037: 37 0.614600 0.792995 0.00000000 :BAN00038: 38 0.626742 0.816530 0.00000000 :BAN00039: 39 0.691337 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2272 0.0302 2.1447 4.3349 0.0000 1.3550 1.2638 1.2165 2.3920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1568 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.539217 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849620 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6055 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.766159 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619185 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130941 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525271462 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5226296181 = 26.1628163748 sum_i Sigma_oo(i)*n(i)/2= 81.8019479756 *n/2= 81.8566294219 :EORB -0.63708627625 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443775698 Ry :2S 001: 2S -59.370442064 Ry :2PP001: 2P* -51.072417916 Ry :2P 001: 2P -50.155014835 Ry :3S 001: 3S -6.037953293 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.354 0.000 0.000 548.354 :1S 002: 1S -860.283043574 Ry :2S 002: 2S -108.414982091 Ry :2PP002: 2P* -96.771592975 Ry :2P 002: 2P -94.084300923 Ry :3S 002: 3S -13.171721120 Ry :3PP002: 3P* -9.260667606 Ry :3P 002: 3P -8.891611699 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962711 0.000000 14883.122865 14889.085576 :RTO002: 2 39.158110 0.000000 34991.584411 35030.742521 :RTO003: 3 13.991780 0.000000 0.000000 13.991780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502467 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552338 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489071 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191854 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553932 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487564 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000085 :DIS : CHARGE DISTANCE ( 0.0001905 for atom 1 spin 1) 0.0001133 :BIG check (qbig,qrms,qtot) 0.635D-04 0.968D-04 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.581D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.191D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.218D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 0.7049 Expected 0.2730 Next 0.2761 All 0.7383 :INFO : Bounds 0.875D-01 0.200D+00 0.362D+00 0.875D-01 :DIRM : MEMORY 8/8 RESCALE 3.794 RED 0.705 PRED 0.273 NEXT 0.276 :INFO : DMIXM and Projections 0.875D-01 0.276D+00 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.550D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.965D-03 |PRATT|= 0.260D-03 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487796 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276357 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.583 0.000 0.000 -145.583 partial forces :FOR003: 3.ATOM 16.315 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.583 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.315000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE322:322. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.50537 *10**21 V / m**2 V20 TOT/SRF= 0.43766 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25268 0.00000 0.00000 -0.25268 0.00000 0.00000 0.00000 -0.25268 0.00000 0.00000 -0.25268 0.00000 0.00000 0.00000 0.50537 0.00000 0.00000 0.50537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74512 *10**21 V / m**2 V20 TOT/SRF= -4.10939 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37256 0.00000 0.00000 2.37256 0.00000 0.00000 0.00000 2.37256 0.00000 0.00000 2.37256 0.00000 0.00000 0.00000 -4.74512 0.00000 0.00000 -4.74512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.238 0.000 0.000 -694.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391374E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391374E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545274E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545274E-02 :DEN : DENSITY INTEGRALS = -5974.761836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36825 -0.60060 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503686 -3.5503686 -3.5423900 -3.5423900 -3.5408944 :EIG00006: -3.5390846 -2.9737019 -2.9733343 -2.1787290 -2.1786766 :EIG00011: -2.1781422 -2.1779876 -2.1772072 -2.1772072 -2.1770750 :EIG00016: -2.1770750 -2.1760864 -2.1760490 -0.4963153 -0.3971025 :EIG00021: -0.0042549 0.0928794 0.1389613 0.1389613 0.1748593 :EIG00026: 0.2345964 0.2345964 0.2747878 0.2942890 0.3495180 :EIG00031: 0.3574012 0.3574012 0.3964737 0.4764529 0.5779972 :EIG00036: 0.5779972 0.6146032 0.7296777 0.7630612 0.8250556 :EIG00041: 0.8250556 0.8257848 0.9270792 1.0974968 1.1368261 :EIG00046: 1.1368261 1.1624644 1.2066505 1.2195479 1.2195479 :EIG00051: 1.3338833 1.3739585 1.5010022 1.5082410 1.5082410 :EIG00056: 1.6336793 1.6336793 1.6419503 1.7083110 1.7083110 :EIG00061: 1.7564380 1.7744649 1.8146409 1.9697981 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125104 0.178407 2.00000000 :BAN00025: 25 0.140750 0.207465 2.00000000 :BAN00026: 26 0.182030 0.245697 2.00000000 :BAN00027: 27 0.209301 0.252026 2.00000000 :BAN00028: 28 0.217540 0.298507 2.00000000 :BAN00029: 29 0.223703 0.316657 2.00000000 :BAN00030: 30 0.232021 0.349519 1.95522076 :BAN00031: 31 0.288404 0.367057 1.88899802 :BAN00032: 32 0.288493 0.371086 1.86201581 :BAN00033: 33 0.323929 0.460619 0.18063379 :BAN00034: 34 0.324680 0.484739 0.11313162 :BAN00035: 35 0.404360 0.577997 0.00000000 :BAN00036: 36 0.404384 0.578127 0.00000000 :BAN00037: 37 0.614603 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816534 0.00000000 :BAN00039: 39 0.691341 0.863250 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2273 0.0302 2.1447 4.3349 0.0000 1.3550 1.2638 1.2165 2.3920 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1568 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.534831 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849584 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6055 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.766658 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619182 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130944 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524800552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5226296181 = 26.1628163748 sum_i Sigma_oo(i)*n(i)/2= 81.8019479756 *n/2= 81.8566294219 :EORB -0.63708627625 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443747768 Ry :2S 001: 2S -59.370420628 Ry :2PP001: 2P* -51.072395372 Ry :2P 001: 2P -50.154992392 Ry :3S 001: 3S -6.037949930 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.524 0.000 0.000 548.524 :1S 002: 1S -860.283025528 Ry :2S 002: 2S -108.414963659 Ry :2PP002: 2P* -96.771574681 Ry :2P 002: 2P -94.084282612 Ry :3S 002: 3S -13.171701359 Ry :3PP002: 3P* -9.260647918 Ry :3P 002: 3P -8.891592022 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962821 0.000000 14883.122438 14889.085260 :RTO002: 2 39.157840 0.000000 34991.583438 35030.741278 :RTO003: 3 13.991789 0.000000 0.000000 13.991789 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502384 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552778 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488709 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191817 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487796 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001212 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DIS : CHARGE DISTANCE ( 0.0001212 for atom 1 spin 1) 0.0000760 :BIG check (qbig,qrms,qtot) 0.404D-04 0.622D-04 0.760D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.326D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.119D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.594D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.214D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.5917 Expected 0.2761 Next 0.2690 All 0.6178 :INFO : Bounds 0.142D+00 0.200D+00 0.372D+00 0.142D+00 :DIRM : MEMORY 8/8 RESCALE 3.803 RED 0.592 PRED 0.276 NEXT 0.269 :INFO : DMIXM and Projections 0.142D+00 0.269D+00 :DIRP : |BROYD|= 0.253D-03 |PRATT|= 0.501D-04 ANGLE= 26.8 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.260D-03 ANGLE= 21.6 DEGREES MSEC1 MIXING SCHEME WITH 0.142 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553493 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.714 0.000 0.000 -145.714 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.714 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.714000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE323:323. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50858 *10**21 V / m**2 V20 TOT/SRF= 0.44044 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25429 0.00000 0.00000 -0.25429 0.00000 0.00000 0.00000 -0.25429 0.00000 0.00000 -0.25429 0.00000 0.00000 0.00000 0.50858 0.00000 0.00000 0.50858 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74132 *10**21 V / m**2 V20 TOT/SRF= -4.10610 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37066 0.00000 0.00000 2.37066 0.00000 0.00000 0.00000 2.37066 0.00000 0.00000 2.37066 0.00000 0.00000 0.00000 -4.74132 0.00000 0.00000 -4.74132 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11040 *10**21 V / m**2 V20 TOT/SRF= -0.09561 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 0.05520 0.00000 0.00000 0.05520 0.00000 0.00000 0.00000 -0.11040 0.00000 0.00000 -0.11040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.605 0.000 0.000 -694.605 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.292 0.000 0.000 -16.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059390E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059390E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545663E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545663E-02 :DEN : DENSITY INTEGRALS = -5974.763930 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46610 v5,v5c,v5x -1.36827 -0.60063 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503614 -3.5503614 -3.5423827 -3.5423827 -3.5409032 :EIG00006: -3.5390933 -2.9737009 -2.9733333 -2.1787040 -2.1786516 :EIG00011: -2.1781171 -2.1779625 -2.1771845 -2.1771845 -2.1770523 :EIG00016: -2.1770523 -2.1760645 -2.1760271 -0.4963100 -0.3970928 :EIG00021: -0.0042534 0.0928787 0.1389604 0.1389604 0.1748604 :EIG00026: 0.2345993 0.2345993 0.2747836 0.2942817 0.3495229 :EIG00031: 0.3574007 0.3574007 0.3964801 0.4764605 0.5780061 :EIG00036: 0.5780061 0.6146070 0.7296803 0.7630624 0.8250583 :EIG00041: 0.8250583 0.8257876 0.9270825 1.0975029 1.1368276 :EIG00046: 1.1368276 1.1624665 1.2066572 1.2195548 1.2195548 :EIG00051: 1.3338925 1.3739643 1.5010049 1.5082476 1.5082476 :EIG00056: 1.6336829 1.6336829 1.6419436 1.7083104 1.7083104 :EIG00061: 1.7564408 1.7744626 1.8146463 1.9698038 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178413 2.00000000 :BAN00025: 25 0.140753 0.207467 2.00000000 :BAN00026: 26 0.182033 0.245698 2.00000000 :BAN00027: 27 0.209301 0.252025 2.00000000 :BAN00028: 28 0.217536 0.298501 2.00000000 :BAN00029: 29 0.223697 0.316654 2.00000000 :BAN00030: 30 0.232019 0.349524 1.95522768 :BAN00031: 31 0.288400 0.367057 1.88897498 :BAN00032: 32 0.288489 0.371086 1.86202196 :BAN00033: 33 0.323926 0.460622 0.18064451 :BAN00034: 34 0.324676 0.484745 0.11313087 :BAN00035: 35 0.404361 0.578006 0.00000000 :BAN00036: 36 0.404384 0.578136 0.00000000 :BAN00037: 37 0.614607 0.793005 0.00000000 :BAN00038: 38 0.626753 0.816537 0.00000000 :BAN00039: 39 0.691345 0.863251 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156148 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3551 1.2637 1.2164 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1569 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.530205 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.767298 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619175 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130948 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524266160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5226296181 = 26.1628163748 sum_i Sigma_oo(i)*n(i)/2= 81.8019479756 *n/2= 81.8566294219 :EORB -0.63708627625 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443704128 Ry :2S 001: 2S -59.370388574 Ry :2PP001: 2P* -51.072361418 Ry :2P 001: 2P -50.154958614 Ry :3S 001: 3S -6.037946797 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.707 0.000 0.000 548.707 :1S 002: 1S -860.283003841 Ry :2S 002: 2S -108.414941431 Ry :2PP002: 2P* -96.771552629 Ry :2P 002: 2P -94.084260537 Ry :3S 002: 3S -13.171677290 Ry :3PP002: 3P* -9.260623920 Ry :3P 002: 3P -8.891568029 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962978 0.000000 14883.122060 14889.085038 :RTO002: 2 39.157483 0.000000 34991.582256 35030.739739 :RTO003: 3 13.991790 0.000000 0.000000 13.991790 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502237 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553399 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191754 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553493 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000240 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000224 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0000240 for atom 1 spin 1) 0.0000214 :BIG check (qbig,qrms,qtot) 0.799D-05 0.152D-04 0.214D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.147D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.271D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.614D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.3565 Expected 0.2690 Next 0.5511 All 0.2390 :INFO : Bounds 0.283D+00 0.200D+00 0.181D+00 0.181D+00 :DIRM : MEMORY 8/8 RESCALE 3.667 RED 0.357 PRED 0.269 NEXT 0.551 :INFO : DMIXM and Projections 0.181D+00 0.551D+00 :DIRP : |BROYD|= 0.638D-04 |PRATT|= 0.278D-04 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.209D-03 |PRATT|= 0.794D-04 ANGLE= 20.3 DEGREES MSEC1 MIXING SCHEME WITH 0.181 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276380 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.898 0.000 0.000 -145.898 partial forces :FOR003: 3.ATOM 16.292 0.000 0.000 -16.292 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 -145.898 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.292 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 -145.898000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.292000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE324:324. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50906 *10**21 V / m**2 V20 TOT/SRF= 0.44086 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25453 0.00000 0.00000 -0.25453 0.00000 0.00000 0.00000 -0.25453 0.00000 0.00000 -0.25453 0.00000 0.00000 0.00000 0.50906 0.00000 0.00000 0.50906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74041 *10**21 V / m**2 V20 TOT/SRF= -4.10531 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37020 0.00000 0.00000 2.37020 0.00000 0.00000 0.00000 2.37020 0.00000 0.00000 2.37020 0.00000 0.00000 0.00000 -4.74041 0.00000 0.00000 -4.74041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.608 0.000 0.000 -694.608 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.296 0.000 0.000 -16.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391276E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391276E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545698E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545698E-02 :DEN : DENSITY INTEGRALS = -5974.763860 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503620 -3.5503620 -3.5423833 -3.5423833 -3.5409004 :EIG00006: -3.5390905 -2.9736974 -2.9733297 -2.1787075 -2.1786551 :EIG00011: -2.1781206 -2.1779660 -2.1771885 -2.1771885 -2.1770563 :EIG00016: -2.1770563 -2.1760687 -2.1760313 -0.4963115 -0.3970942 :EIG00021: -0.0042549 0.0928768 0.1389601 0.1389601 0.1748584 :EIG00026: 0.2345985 0.2345985 0.2747839 0.2942824 0.3495214 :EIG00031: 0.3574007 0.3574007 0.3964786 0.4764588 0.5780059 :EIG00036: 0.5780059 0.6146062 0.7296793 0.7630624 0.8250566 :EIG00041: 0.8250566 0.8257868 0.9270817 1.0975020 1.1368270 :EIG00046: 1.1368270 1.1624668 1.2066564 1.2195541 1.2195541 :EIG00051: 1.3338915 1.3739632 1.5010032 1.5082458 1.5082458 :EIG00056: 1.6336815 1.6336815 1.6419422 1.7083100 1.7083100 :EIG00061: 1.7564405 1.7744616 1.8146451 1.9698028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125103 0.178412 2.00000000 :BAN00025: 25 0.140753 0.207467 2.00000000 :BAN00026: 26 0.182032 0.245698 2.00000000 :BAN00027: 27 0.209300 0.252024 2.00000000 :BAN00028: 28 0.217535 0.298502 2.00000000 :BAN00029: 29 0.223697 0.316654 2.00000000 :BAN00030: 30 0.232018 0.349522 1.95522578 :BAN00031: 31 0.288399 0.367056 1.88898256 :BAN00032: 32 0.288489 0.371086 1.86202246 :BAN00033: 33 0.323926 0.460622 0.18063793 :BAN00034: 34 0.324677 0.484743 0.11313128 :BAN00035: 35 0.404361 0.578006 0.00000000 :BAN00036: 36 0.404384 0.578136 0.00000000 :BAN00037: 37 0.614606 0.793004 0.00000000 :BAN00038: 38 0.626752 0.816536 0.00000000 :BAN00039: 39 0.691345 0.863250 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3551 1.2637 1.2164 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1568 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.531273 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849539 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.767422 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130950 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524347494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5226296181 = 26.1628163748 sum_i Sigma_oo(i)*n(i)/2= 81.8019479756 *n/2= 81.8566294219 :EORB -0.63708627625 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443689882 Ry :2S 001: 2S -59.370379157 Ry :2PP001: 2P* -51.072351297 Ry :2P 001: 2P -50.154948560 Ry :3S 001: 3S -6.037945959 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.681 0.000 0.000 548.681 :1S 002: 1S -860.283011500 Ry :2S 002: 2S -108.414948102 Ry :2PP002: 2P* -96.771559473 Ry :2P 002: 2P -94.084267354 Ry :3S 002: 3S -13.171681463 Ry :3PP002: 3P* -9.260628037 Ry :3P 002: 3P -8.891572088 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962991 0.000000 14883.122348 14889.085339 :RTO002: 2 39.157481 0.000000 34991.582377 35030.739858 :RTO003: 3 13.991773 0.000000 0.000000 13.991773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488255 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191757 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533401 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000124 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000125 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DIS : CHARGE DISTANCE ( 0.0000125 for atom 2 spin 1) 0.0000113 :BIG check (qbig,qrms,qtot) 0.416D-05 0.805D-05 0.113D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.855D-04 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.137D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.157D+01 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 0.5455 Expected 0.5511 Next 0.4782 All 0.5151 :INFO : Bounds 0.352D+00 0.200D+00 0.209D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.507 RED 0.546 PRED 0.551 NEXT 0.478 :INFO : DMIXM and Projections 0.200D+00 0.478D+00 :DIRP : |BROYD|= 0.464D-04 |PRATT|= 0.171D-04 ANGLE= 12.0 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.448D-04 ANGLE= 29.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533335 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553421 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276377 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.927 0.000 0.000 -145.927 partial forces :FOR003: 3.ATOM 16.296 0.000 0.000 -16.296 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.927 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.296 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.927000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.296000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE325:325. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50934 *10**21 V / m**2 V20 TOT/SRF= 0.44110 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 0.50934 0.00000 0.00000 0.50934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73937 *10**21 V / m**2 V20 TOT/SRF= -4.10441 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36968 0.00000 0.00000 2.36968 0.00000 0.00000 0.00000 2.36968 0.00000 0.00000 2.36968 0.00000 0.00000 0.00000 -4.73937 0.00000 0.00000 -4.73937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.657 0.000 0.000 -694.657 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059526E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059526E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545717E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545717E-02 :DEN : DENSITY INTEGRALS = -5974.763410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503654 -3.5503654 -3.5423867 -3.5423867 -3.5409038 :EIG00006: -3.5390939 -2.9736943 -2.9733266 -2.1787109 -2.1786585 :EIG00011: -2.1781240 -2.1779694 -2.1771925 -2.1771925 -2.1770603 :EIG00016: -2.1770603 -2.1760728 -2.1760354 -0.4963125 -0.3970953 :EIG00021: -0.0042563 0.0928750 0.1389581 0.1389581 0.1748557 :EIG00026: 0.2345969 0.2345969 0.2747813 0.2942796 0.3495183 :EIG00031: 0.3573987 0.3573987 0.3964753 0.4764573 0.5780043 :EIG00036: 0.5780043 0.6146055 0.7296780 0.7630613 0.8250555 :EIG00041: 0.8250555 0.8257862 0.9270807 1.0975014 1.1368267 :EIG00046: 1.1368267 1.1624657 1.2066551 1.2195535 1.2195535 :EIG00051: 1.3338907 1.3739628 1.5010023 1.5082444 1.5082444 :EIG00056: 1.6336809 1.6336809 1.6419419 1.7083092 1.7083092 :EIG00061: 1.7564397 1.7744613 1.8146435 1.9698020 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178411 2.00000000 :BAN00025: 25 0.140751 0.207465 2.00000000 :BAN00026: 26 0.182030 0.245696 2.00000000 :BAN00027: 27 0.209297 0.252022 2.00000000 :BAN00028: 28 0.217533 0.298499 2.00000000 :BAN00029: 29 0.223695 0.316652 2.00000000 :BAN00030: 30 0.232016 0.349519 1.95522514 :BAN00031: 31 0.288396 0.367054 1.88899181 :BAN00032: 32 0.288486 0.371084 1.86202715 :BAN00033: 33 0.323923 0.460620 0.18063882 :BAN00034: 34 0.324674 0.484741 0.11313099 :BAN00035: 35 0.404358 0.578004 0.00000000 :BAN00036: 36 0.404382 0.578135 0.00000000 :BAN00037: 37 0.614606 0.793003 0.00000000 :BAN00038: 38 0.626751 0.816536 0.00000000 :BAN00039: 39 0.691344 0.863250 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156155 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3551 1.2637 1.2164 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1569 0.2693 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.531285 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849536 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0200 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.767540 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130950 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524505198 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5226296181 = 26.1628163748 sum_i Sigma_oo(i)*n(i)/2= 81.8019479756 *n/2= 81.8566294219 :EORB -0.63708627625 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443692932 Ry :2S 001: 2S -59.370383123 Ry :2PP001: 2P* -51.072355181 Ry :2P 001: 2P -50.154952451 Ry :3S 001: 3S -6.037949495 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.706 0.000 0.000 548.706 :1S 002: 1S -860.283019364 Ry :2S 002: 2S -108.414954921 Ry :2PP002: 2P* -96.771566480 Ry :2P 002: 2P -94.084274335 Ry :3S 002: 3S -13.171685535 Ry :3PP002: 3P* -9.260632062 Ry :3P 002: 3P -8.891576053 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962992 0.000000 14883.122603 14889.085595 :RTO002: 2 39.157485 0.000000 34991.582540 35030.740026 :RTO003: 3 13.991754 0.000000 0.000000 13.991754 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502144 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553470 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533335 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553421 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000045 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000024 :DIS : CHARGE DISTANCE ( 0.0000066 for atom 1 spin 1) 0.0000045 :BIG check (qbig,qrms,qtot) 0.218D-05 0.339D-05 0.448D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.382D-04 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.672D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.650D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.152D+01 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 0.4697 Expected 0.4782 Next 0.6147 All 0.4854 :INFO : Bounds 0.400D+00 0.200D+00 0.163D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 3.389 RED 0.470 PRED 0.478 NEXT 0.615 :INFO : DMIXM and Projections 0.163D+00 0.615D+00 :DIRP : |BROYD|= 0.145D-04 |PRATT|= 0.601D-05 ANGLE= 45.4 DEGREES :DIRB : |BROYD|= 0.341D-04 |PRATT|= 0.176D-04 ANGLE= 68.4 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488209 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.276381 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.951 0.000 0.000 -145.951 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.951 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE326:326. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50947 *10**21 V / m**2 V20 TOT/SRF= 0.44122 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25474 0.00000 0.00000 -0.25474 0.00000 0.00000 0.00000 -0.25474 0.00000 0.00000 -0.25474 0.00000 0.00000 0.00000 0.50947 0.00000 0.00000 0.50947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73936 *10**21 V / m**2 V20 TOT/SRF= -4.10441 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36968 0.00000 0.00000 2.36968 0.00000 0.00000 0.00000 2.36968 0.00000 0.00000 2.36968 0.00000 0.00000 0.00000 -4.73936 0.00000 0.00000 -4.73936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.663 0.000 0.000 -694.663 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.308 0.000 0.000 -16.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391036E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391036E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059500E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059500E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545720E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545720E-02 :DEN : DENSITY INTEGRALS = -5974.763424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503649 -3.5503649 -3.5423862 -3.5423862 -3.5409025 :EIG00006: -3.5390927 -2.9736941 -2.9733264 -2.1787117 -2.1786592 :EIG00011: -2.1781248 -2.1779702 -2.1771932 -2.1771932 -2.1770611 :EIG00016: -2.1770611 -2.1760736 -2.1760362 -0.4963129 -0.3970958 :EIG00021: -0.0042566 0.0928749 0.1389584 0.1389584 0.1748559 :EIG00026: 0.2345969 0.2345969 0.2747818 0.2942804 0.3495186 :EIG00031: 0.3573990 0.3573990 0.3964757 0.4764569 0.5780042 :EIG00036: 0.5780042 0.6146053 0.7296780 0.7630614 0.8250551 :EIG00041: 0.8250551 0.8257860 0.9270805 1.0975009 1.1368265 :EIG00046: 1.1368265 1.1624657 1.2066548 1.2195532 1.2195532 :EIG00051: 1.3338903 1.3739625 1.5010019 1.5082439 1.5082439 :EIG00056: 1.6336805 1.6336805 1.6419418 1.7083092 1.7083092 :EIG00061: 1.7564396 1.7744612 1.8146433 1.9698015 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178411 2.00000000 :BAN00025: 25 0.140751 0.207465 2.00000000 :BAN00026: 26 0.182030 0.245696 2.00000000 :BAN00027: 27 0.209298 0.252022 2.00000000 :BAN00028: 28 0.217534 0.298500 2.00000000 :BAN00029: 29 0.223696 0.316652 2.00000000 :BAN00030: 30 0.232016 0.349519 1.95522468 :BAN00031: 31 0.288397 0.367055 1.88898969 :BAN00032: 32 0.288487 0.371084 1.86202483 :BAN00033: 33 0.323924 0.460620 0.18063683 :BAN00034: 34 0.324675 0.484741 0.11313095 :BAN00035: 35 0.404358 0.578004 0.00000000 :BAN00036: 36 0.404382 0.578135 0.00000000 :BAN00037: 37 0.614605 0.793003 0.00000000 :BAN00038: 38 0.626751 0.816535 0.00000000 :BAN00039: 39 0.691344 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.564385 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849717 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782917 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524547194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443690814 Ry :2S 001: 2S -59.370381486 Ry :2PP001: 2P* -51.072353478 Ry :2P 001: 2P -50.154950755 Ry :3S 001: 3S -6.037948700 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.707 0.000 0.000 548.707 :1S 002: 1S -860.283019681 Ry :2S 002: 2S -108.414955298 Ry :2PP002: 2P* -96.771566835 Ry :2P 002: 2P -94.084274692 Ry :3S 002: 3S -13.171686311 Ry :3PP002: 3P* -9.260632834 Ry :3P 002: 3P -8.891576830 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963401 0.000000 14883.122680 14889.086081 :RTO002: 2 39.158420 0.000000 34991.582577 35030.740997 :RTO003: 3 13.991817 0.000000 0.000000 13.991817 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510160 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490034 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193302 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488209 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001696 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001446 :DIS : CHARGE DISTANCE ( 0.0007056 for atom 1 spin 1) 0.0003399 :BIG check (qbig,qrms,qtot) 0.235D-03 0.302D-03 0.340D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88592 DISTAN 0.764D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.558D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.652D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.149D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 60.3350 Expected 0.6147 Next 0.0115 All 78.1076 :INFO : Bounds 0.813D-01 0.200D+00 0.867D+01 0.813D-01 :DIRM : MEMORY 8/8 RESCALE 3.455 RED 60.335 PRED 0.615 NEXT 0.012 :INFO : DMIXM and Projections 0.813D-01 0.115D-01 :DIRP : |BROYD|= 0.227D-04 |PRATT|= 0.612D-04 ANGLE= 83.5 DEGREES :DIRB : |BROYD|= 0.456D-04 |PRATT|= 0.690D-03 ANGLE= 95.5 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488201 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.956 0.000 0.000 -145.956 partial forces :FOR003: 3.ATOM 16.308 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.956 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.956000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.308000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE327:327. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50928 *10**21 V / m**2 V20 TOT/SRF= 0.44105 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25464 0.00000 0.00000 -0.25464 0.00000 0.00000 0.00000 -0.25464 0.00000 0.00000 -0.25464 0.00000 0.00000 0.00000 0.50928 0.00000 0.00000 0.50928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73973 *10**21 V / m**2 V20 TOT/SRF= -4.10472 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36986 0.00000 0.00000 2.36986 0.00000 0.00000 0.00000 2.36986 0.00000 0.00000 2.36986 0.00000 0.00000 0.00000 -4.73973 0.00000 0.00000 -4.73973 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.643 0.000 0.000 -694.643 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.303 0.000 0.000 -16.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059471E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059471E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545711E-02 :DEN : DENSITY INTEGRALS = -5974.763558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503641 -3.5503641 -3.5423854 -3.5423854 -3.5409023 :EIG00006: -3.5390925 -2.9736953 -2.9733276 -2.1787100 -2.1786576 :EIG00011: -2.1781231 -2.1779685 -2.1771914 -2.1771914 -2.1770592 :EIG00016: -2.1770592 -2.1760717 -2.1760343 -0.4963123 -0.3970951 :EIG00021: -0.0042559 0.0928756 0.1389589 0.1389589 0.1748567 :EIG00026: 0.2345974 0.2345974 0.2747823 0.2942808 0.3495194 :EIG00031: 0.3573995 0.3573995 0.3964766 0.4764577 0.5780048 :EIG00036: 0.5780048 0.6146057 0.7296785 0.7630617 0.8250558 :EIG00041: 0.8250558 0.8257863 0.9270810 1.0975015 1.1368267 :EIG00046: 1.1368267 1.1624660 1.2066554 1.2195536 1.2195536 :EIG00051: 1.3338908 1.3739629 1.5010025 1.5082447 1.5082447 :EIG00056: 1.6336810 1.6336810 1.6419420 1.7083095 1.7083095 :EIG00061: 1.7564400 1.7744614 1.8146440 1.9698021 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125102 0.178411 2.00000000 :BAN00025: 25 0.140752 0.207465 2.00000000 :BAN00026: 26 0.182031 0.245696 2.00000000 :BAN00027: 27 0.209298 0.252023 2.00000000 :BAN00028: 28 0.217534 0.298500 2.00000000 :BAN00029: 29 0.223696 0.316652 2.00000000 :BAN00030: 30 0.232017 0.349520 1.95522388 :BAN00031: 31 0.288398 0.367055 1.88898344 :BAN00032: 32 0.288487 0.371084 1.86202132 :BAN00033: 33 0.323924 0.460620 0.18063494 :BAN00034: 34 0.324675 0.484742 0.11312955 :BAN00035: 35 0.404359 0.578005 0.00000000 :BAN00036: 36 0.404383 0.578135 0.00000000 :BAN00037: 37 0.614606 0.793003 0.00000000 :BAN00038: 38 0.626751 0.816536 0.00000000 :BAN00039: 39 0.691344 0.863250 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155416 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.564202 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849716 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782870 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524493121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443691568 Ry :2S 001: 2S -59.370381497 Ry :2PP001: 2P* -51.072353578 Ry :2P 001: 2P -50.154950846 Ry :3S 001: 3S -6.037948098 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.699 0.000 0.000 548.699 :1S 002: 1S -860.283016864 Ry :2S 002: 2S -108.414952786 Ry :2PP002: 2P* -96.771564276 Ry :2P 002: 2P -94.084272141 Ry :3S 002: 3S -13.171684434 Ry :3PP002: 3P* -9.260630975 Ry :3P 002: 3P -8.891574987 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963402 0.000000 14883.122542 14889.085944 :RTO002: 2 39.158413 0.000000 34991.582498 35030.740912 :RTO003: 3 13.991824 0.000000 0.000000 13.991824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510173 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490023 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488201 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001711 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001472 :DIS : CHARGE DISTANCE ( 0.0007067 for atom 1 spin 1) 0.0003417 :BIG check (qbig,qrms,qtot) 0.236D-03 0.303D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.761D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.558D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.634D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.156D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 0.9981 Expected 0.0115 Next 0.0044 All 1.0005 :INFO : Bounds 0.813D-01 0.200D+00 0.229D+02 0.813D-01 :DIRM : MEMORY 8/8 RESCALE 3.817 RED 0.998 PRED 0.012 NEXT 0.004 :INFO : DMIXM and Projections 0.813D-01 0.437D-02 :DIRP : |BROYD|= 0.422D-04 |PRATT|= 0.673D-04 ANGLE= 96.1 DEGREES :DIRB : |BROYD|= 0.924D-04 |PRATT|= 0.690D-03 ANGLE= 95.5 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533248 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553429 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.944 0.000 0.000 -145.944 partial forces :FOR003: 3.ATOM 16.303 0.000 0.000 -16.303 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.944 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.303 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.944000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.303000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE328:328. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50986 *10**21 V / m**2 V20 TOT/SRF= 0.44155 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25493 0.00000 0.00000 -0.25493 0.00000 0.00000 0.00000 -0.25493 0.00000 0.00000 -0.25493 0.00000 0.00000 0.00000 0.50986 0.00000 0.00000 0.50986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73890 *10**21 V / m**2 V20 TOT/SRF= -4.10401 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36945 0.00000 0.00000 2.36945 0.00000 0.00000 0.00000 2.36945 0.00000 0.00000 2.36945 0.00000 0.00000 0.00000 -4.73890 0.00000 0.00000 -4.73890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.734 0.000 0.000 -694.734 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.313 0.000 0.000 -16.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059610E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059610E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545752E-02 :DEN : DENSITY INTEGRALS = -5974.763400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503651 -3.5503651 -3.5423864 -3.5423864 -3.5409041 :EIG00006: -3.5390943 -2.9736936 -2.9733259 -2.1787113 -2.1786588 :EIG00011: -2.1781243 -2.1779697 -2.1771932 -2.1771932 -2.1770610 :EIG00016: -2.1770610 -2.1760736 -2.1760362 -0.4963130 -0.3970958 :EIG00021: -0.0042571 0.0928745 0.1389579 0.1389579 0.1748557 :EIG00026: 0.2345966 0.2345966 0.2747809 0.2942794 0.3495184 :EIG00031: 0.3573985 0.3573985 0.3964756 0.4764567 0.5780042 :EIG00036: 0.5780042 0.6146051 0.7296778 0.7630610 0.8250548 :EIG00041: 0.8250548 0.8257861 0.9270801 1.0975008 1.1368264 :EIG00046: 1.1368264 1.1624652 1.2066545 1.2195532 1.2195532 :EIG00051: 1.3338904 1.3739627 1.5010017 1.5082436 1.5082436 :EIG00056: 1.6336804 1.6336804 1.6419414 1.7083089 1.7083089 :EIG00061: 1.7564394 1.7744611 1.8146430 1.9698013 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178411 2.00000000 :BAN00025: 25 0.140751 0.207464 2.00000000 :BAN00026: 26 0.182030 0.245695 2.00000000 :BAN00027: 27 0.209297 0.252022 2.00000000 :BAN00028: 28 0.217533 0.298498 2.00000000 :BAN00029: 29 0.223695 0.316651 2.00000000 :BAN00030: 30 0.232016 0.349519 1.95522448 :BAN00031: 31 0.288396 0.367054 1.88898559 :BAN00032: 32 0.288486 0.371083 1.86202317 :BAN00033: 33 0.323923 0.460619 0.18063665 :BAN00034: 34 0.324674 0.484741 0.11313011 :BAN00035: 35 0.404358 0.578004 0.00000000 :BAN00036: 36 0.404381 0.578134 0.00000000 :BAN00037: 37 0.614605 0.793003 0.00000000 :BAN00038: 38 0.626751 0.816535 0.00000000 :BAN00039: 39 0.691343 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.563984 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849715 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.783003 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524560361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443691150 Ry :2S 001: 2S -59.370382133 Ry :2PP001: 2P* -51.072354099 Ry :2P 001: 2P -50.154951378 Ry :3S 001: 3S -6.037949379 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.751 0.000 0.000 548.751 :1S 002: 1S -860.283019826 Ry :2S 002: 2S -108.414955261 Ry :2PP002: 2P* -96.771566823 Ry :2P 002: 2P -94.084274676 Ry :3S 002: 3S -13.171686136 Ry :3PP002: 3P* -9.260632655 Ry :3P 002: 3P -8.891576648 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963405 0.000000 14883.122775 14889.086180 :RTO002: 2 39.158409 0.000000 34991.582572 35030.740980 :RTO003: 3 13.991813 0.000000 0.000000 13.991813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510122 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533248 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553429 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001440 :DIS : CHARGE DISTANCE ( 0.0007024 for atom 1 spin 1) 0.0003374 :BIG check (qbig,qrms,qtot) 0.234D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.765D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.556D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.153D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0014 Expected 0.0044 Next 0.0037 All 0.9970 :INFO : Bounds 0.816D-01 0.200D+00 0.269D+02 0.816D-01 :DIRM : MEMORY 8/8 RESCALE 3.952 RED 1.001 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.816D-01 0.372D-02 :DIRP : |BROYD|= 0.682D-05 |PRATT|= 0.703D-04 ANGLE= 85.1 DEGREES :DIRB : |BROYD|= 0.131D-04 |PRATT|= 0.690D-03 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533235 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488228 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.983 0.000 0.000 -145.983 partial forces :FOR003: 3.ATOM 16.313 0.000 0.000 -16.313 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 -145.983 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.313 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 -145.983000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.313000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE329:329. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50998 *10**21 V / m**2 V20 TOT/SRF= 0.44166 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25499 0.00000 0.00000 -0.25499 0.00000 0.00000 0.00000 -0.25499 0.00000 0.00000 -0.25499 0.00000 0.00000 0.00000 0.50998 0.00000 0.00000 0.50998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73881 *10**21 V / m**2 V20 TOT/SRF= -4.10393 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36941 0.00000 0.00000 2.36941 0.00000 0.00000 0.00000 2.36941 0.00000 0.00000 2.36941 0.00000 0.00000 0.00000 -4.73881 0.00000 0.00000 -4.73881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.749 0.000 0.000 -694.749 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.315 0.000 0.000 -16.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390902E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390902E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059632E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059632E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545756E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545756E-02 :DEN : DENSITY INTEGRALS = -5974.763391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503653 -3.5503653 -3.5423866 -3.5423866 -3.5409046 :EIG00006: -3.5390948 -2.9736936 -2.9733259 -2.1787111 -2.1786587 :EIG00011: -2.1781242 -2.1779696 -2.1771931 -2.1771931 -2.1770609 :EIG00016: -2.1770609 -2.1760735 -2.1760361 -0.4963131 -0.3970959 :EIG00021: -0.0042572 0.0928745 0.1389577 0.1389577 0.1748556 :EIG00026: 0.2345964 0.2345964 0.2747805 0.2942790 0.3495183 :EIG00031: 0.3573982 0.3573982 0.3964755 0.4764566 0.5780040 :EIG00036: 0.5780040 0.6146050 0.7296778 0.7630609 0.8250547 :EIG00041: 0.8250547 0.8257860 0.9270800 1.0975007 1.1368263 :EIG00046: 1.1368263 1.1624651 1.2066544 1.2195532 1.2195532 :EIG00051: 1.3338903 1.3739626 1.5010016 1.5082435 1.5082435 :EIG00056: 1.6336803 1.6336803 1.6419414 1.7083088 1.7083088 :EIG00061: 1.7564393 1.7744610 1.8146428 1.9698012 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178411 2.00000000 :BAN00025: 25 0.140751 0.207464 2.00000000 :BAN00026: 26 0.182030 0.245695 2.00000000 :BAN00027: 27 0.209297 0.252022 2.00000000 :BAN00028: 28 0.217533 0.298498 2.00000000 :BAN00029: 29 0.223695 0.316651 2.00000000 :BAN00030: 30 0.232016 0.349519 1.95522462 :BAN00031: 31 0.288396 0.367054 1.88898494 :BAN00032: 32 0.288486 0.371083 1.86202317 :BAN00033: 33 0.323923 0.460619 0.18063722 :BAN00034: 34 0.324674 0.484741 0.11313004 :BAN00035: 35 0.404357 0.578004 0.00000000 :BAN00036: 36 0.404381 0.578134 0.00000000 :BAN00037: 37 0.614605 0.793003 0.00000000 :BAN00038: 38 0.626750 0.816535 0.00000000 :BAN00039: 39 0.691343 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155422 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.563874 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.783010 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524566436 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443691859 Ry :2S 001: 2S -59.370382796 Ry :2PP001: 2P* -51.072354776 Ry :2P 001: 2P -50.154952054 Ry :3S 001: 3S -6.037949715 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.761 0.000 0.000 548.761 :1S 002: 1S -860.283019289 Ry :2S 002: 2S -108.414954799 Ry :2PP002: 2P* -96.771566342 Ry :2P 002: 2P -94.084274198 Ry :3S 002: 3S -13.171685999 Ry :3PP002: 3P* -9.260632520 Ry :3P 002: 3P -8.891576519 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963404 0.000000 14883.122811 14889.086216 :RTO002: 2 39.158407 0.000000 34991.582580 35030.740986 :RTO003: 3 13.991813 0.000000 0.000000 13.991813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510108 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488228 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007008 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001651 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001436 :DIS : CHARGE DISTANCE ( 0.0007008 for atom 1 spin 1) 0.0003365 :BIG check (qbig,qrms,qtot) 0.234D-03 0.300D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.764D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.555D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.149D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.9979 Expected 0.0037 Next 0.0035 All 0.9975 :INFO : Bounds 0.818D-01 0.200D+00 0.289D+02 0.818D-01 :DIRM : MEMORY 8/8 RESCALE 4.089 RED 0.998 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.818D-01 0.346D-02 :DIRP : |BROYD|= 0.246D-05 |PRATT|= 0.728D-04 ANGLE= 72.6 DEGREES :DIRB : |BROYD|= 0.743D-05 |PRATT|= 0.691D-03 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533229 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553430 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.988 0.000 0.000 -145.988 partial forces :FOR003: 3.ATOM 16.315 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.988 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.988000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.315000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE330:330. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51003 *10**21 V / m**2 V20 TOT/SRF= 0.44170 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25502 0.00000 0.00000 -0.25502 0.00000 0.00000 0.00000 -0.25502 0.00000 0.00000 -0.25502 0.00000 0.00000 0.00000 0.51003 0.00000 0.00000 0.51003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73879 *10**21 V / m**2 V20 TOT/SRF= -4.10391 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36939 0.00000 0.00000 2.36939 0.00000 0.00000 0.00000 2.36939 0.00000 0.00000 2.36939 0.00000 0.00000 0.00000 -4.73879 0.00000 0.00000 -4.73879 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.751 0.000 0.000 -694.751 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.315 0.000 0.000 -16.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059635E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059635E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545757E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545757E-02 :DEN : DENSITY INTEGRALS = -5974.763393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503654 -3.5503654 -3.5423868 -3.5423868 -3.5409049 :EIG00006: -3.5390950 -2.9736936 -2.9733259 -2.1787110 -2.1786586 :EIG00011: -2.1781241 -2.1779695 -2.1771929 -2.1771929 -2.1770608 :EIG00016: -2.1770608 -2.1760734 -2.1760360 -0.4963132 -0.3970959 :EIG00021: -0.0042572 0.0928744 0.1389576 0.1389576 0.1748555 :EIG00026: 0.2345964 0.2345964 0.2747804 0.2942788 0.3495182 :EIG00031: 0.3573981 0.3573981 0.3964753 0.4764566 0.5780039 :EIG00036: 0.5780039 0.6146050 0.7296777 0.7630608 0.8250547 :EIG00041: 0.8250547 0.8257859 0.9270800 1.0975007 1.1368263 :EIG00046: 1.1368263 1.1624650 1.2066544 1.2195531 1.2195531 :EIG00051: 1.3338903 1.3739626 1.5010016 1.5082435 1.5082435 :EIG00056: 1.6336803 1.6336803 1.6419414 1.7083087 1.7083087 :EIG00061: 1.7564393 1.7744609 1.8146428 1.9698011 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178411 2.00000000 :BAN00025: 25 0.140751 0.207464 2.00000000 :BAN00026: 26 0.182030 0.245695 2.00000000 :BAN00027: 27 0.209297 0.252021 2.00000000 :BAN00028: 28 0.217532 0.298498 2.00000000 :BAN00029: 29 0.223695 0.316651 2.00000000 :BAN00030: 30 0.232016 0.349519 1.95522464 :BAN00031: 31 0.288396 0.367054 1.88898478 :BAN00032: 32 0.288485 0.371083 1.86202322 :BAN00033: 33 0.323923 0.460619 0.18063739 :BAN00034: 34 0.324673 0.484741 0.11312997 :BAN00035: 35 0.404357 0.578004 0.00000000 :BAN00036: 36 0.404381 0.578134 0.00000000 :BAN00037: 37 0.614605 0.793003 0.00000000 :BAN00038: 38 0.626750 0.816535 0.00000000 :BAN00039: 39 0.691343 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.563840 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849714 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.783007 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524568438 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443692037 Ry :2S 001: 2S -59.370382994 Ry :2PP001: 2P* -51.072354975 Ry :2P 001: 2P -50.154952252 Ry :3S 001: 3S -6.037949879 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.761 0.000 0.000 548.761 :1S 002: 1S -860.283018925 Ry :2S 002: 2S -108.414954492 Ry :2PP002: 2P* -96.771566024 Ry :2P 002: 2P -94.084273881 Ry :3S 002: 3S -13.171685875 Ry :3PP002: 3P* -9.260632397 Ry :3P 002: 3P -8.891576399 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963405 0.000000 14883.122821 14889.086225 :RTO002: 2 39.158405 0.000000 34991.582584 35030.740989 :RTO003: 3 13.991813 0.000000 0.000000 13.991813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546148 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490006 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193292 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533229 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553430 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001647 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001434 :DIS : CHARGE DISTANCE ( 0.0007000 for atom 1 spin 1) 0.0003360 :BIG check (qbig,qrms,qtot) 0.233D-03 0.299D-03 0.336D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.763D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.554D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.145D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 0.9986 Expected 0.0035 Next 0.0036 All 0.9987 :INFO : Bounds 0.819D-01 0.200D+00 0.281D+02 0.819D-01 :DIRM : MEMORY 8/8 RESCALE 4.214 RED 0.999 PRED 0.003 NEXT 0.004 :INFO : DMIXM and Projections 0.819D-01 0.356D-02 :DIRP : |BROYD|= 0.106D-04 |PRATT|= 0.750D-04 ANGLE= 51.4 DEGREES :DIRB : |BROYD|= 0.477D-04 |PRATT|= 0.691D-03 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.990 0.000 0.000 -145.990 partial forces :FOR003: 3.ATOM 16.315 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.990 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.990000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.315000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE331:331. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51017 *10**21 V / m**2 V20 TOT/SRF= 0.44182 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25508 0.00000 0.00000 -0.25508 0.00000 0.00000 0.00000 -0.25508 0.00000 0.00000 -0.25508 0.00000 0.00000 0.00000 0.51017 0.00000 0.00000 0.51017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73882 *10**21 V / m**2 V20 TOT/SRF= -4.10394 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36941 0.00000 0.00000 2.36941 0.00000 0.00000 0.00000 2.36941 0.00000 0.00000 2.36941 0.00000 0.00000 0.00000 -4.73882 0.00000 0.00000 -4.73882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.744 0.000 0.000 -694.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.313 0.000 0.000 -16.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059628E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059628E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545746E-02 :DEN : DENSITY INTEGRALS = -5974.763321 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503669 -3.5503669 -3.5423882 -3.5423882 -3.5409067 :EIG00006: -3.5390969 -2.9736933 -2.9733257 -2.1787110 -2.1786586 :EIG00011: -2.1781241 -2.1779695 -2.1771928 -2.1771928 -2.1770607 :EIG00016: -2.1770607 -2.1760732 -2.1760359 -0.4963133 -0.3970960 :EIG00021: -0.0042573 0.0928739 0.1389566 0.1389566 0.1748544 :EIG00026: 0.2345957 0.2345957 0.2747793 0.2942774 0.3495170 :EIG00031: 0.3573971 0.3573971 0.3964740 0.4764565 0.5780032 :EIG00036: 0.5780032 0.6146050 0.7296772 0.7630603 0.8250547 :EIG00041: 0.8250547 0.8257854 0.9270799 1.0975009 1.1368262 :EIG00046: 1.1368262 1.1624650 1.2066544 1.2195530 1.2195530 :EIG00051: 1.3338900 1.3739623 1.5010017 1.5082435 1.5082435 :EIG00056: 1.6336802 1.6336802 1.6419411 1.7083084 1.7083084 :EIG00061: 1.7564390 1.7744606 1.8146425 1.9698013 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125100 0.178410 2.00000000 :BAN00025: 25 0.140750 0.207463 2.00000000 :BAN00026: 26 0.182029 0.245694 2.00000000 :BAN00027: 27 0.209296 0.252020 2.00000000 :BAN00028: 28 0.217531 0.298497 2.00000000 :BAN00029: 29 0.223694 0.316650 2.00000000 :BAN00030: 30 0.232015 0.349518 1.95522392 :BAN00031: 31 0.288394 0.367053 1.88898588 :BAN00032: 32 0.288484 0.371082 1.86202417 :BAN00033: 33 0.323921 0.460618 0.18063717 :BAN00034: 34 0.324672 0.484740 0.11312885 :BAN00035: 35 0.404356 0.578003 0.00000000 :BAN00036: 36 0.404380 0.578134 0.00000000 :BAN00037: 37 0.614605 0.793003 0.00000000 :BAN00038: 38 0.626750 0.816535 0.00000000 :BAN00039: 39 0.691343 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.563712 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782966 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524606278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443693692 Ry :2S 001: 2S -59.370384819 Ry :2PP001: 2P* -51.072356783 Ry :2P 001: 2P -50.154954062 Ry :3S 001: 3S -6.037951515 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.756 0.000 0.000 548.756 :1S 002: 1S -860.283018628 Ry :2S 002: 2S -108.414954267 Ry :2PP002: 2P* -96.771565784 Ry :2P 002: 2P -94.084273644 Ry :3S 002: 3S -13.171685798 Ry :3PP002: 3P* -9.260632320 Ry :3P 002: 3P -8.891576324 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963407 0.000000 14883.122769 14889.086176 :RTO002: 2 39.158401 0.000000 34991.582667 35030.741068 :RTO003: 3 13.991812 0.000000 0.000000 13.991812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510016 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489978 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193277 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006912 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001615 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001410 :DIS : CHARGE DISTANCE ( 0.0006912 for atom 1 spin 1) 0.0003312 :BIG check (qbig,qrms,qtot) 0.230D-03 0.295D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.753D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.547D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.142D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 0.9872 Expected 0.0036 Next 0.0040 All 0.9873 :INFO : Bounds 0.829D-01 0.200D+00 0.248D+02 0.829D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 0.987 PRED 0.004 NEXT 0.004 :INFO : DMIXM and Projections 0.829D-01 0.403D-02 :DIRP : |BROYD|= 0.335D-05 |PRATT|= 0.770D-04 ANGLE= 74.5 DEGREES :DIRB : |BROYD|= 0.114D-04 |PRATT|= 0.691D-03 ANGLE= 56.2 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533233 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488231 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278946 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.988 0.000 0.000 -145.988 partial forces :FOR003: 3.ATOM 16.313 0.000 0.000 -16.313 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 -145.988 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.313 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 -145.988000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.313000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE332:332. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51019 *10**21 V / m**2 V20 TOT/SRF= 0.44184 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25510 0.00000 0.00000 -0.25510 0.00000 0.00000 0.00000 -0.25510 0.00000 0.00000 -0.25510 0.00000 0.00000 0.00000 0.51019 0.00000 0.00000 0.51019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73887 *10**21 V / m**2 V20 TOT/SRF= -4.10398 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36943 0.00000 0.00000 2.36943 0.00000 0.00000 0.00000 2.36943 0.00000 0.00000 2.36943 0.00000 0.00000 0.00000 -4.73887 0.00000 0.00000 -4.73887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.752 0.000 0.000 -694.752 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.314 0.000 0.000 -16.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390908E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390908E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545746E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545746E-02 :DEN : DENSITY INTEGRALS = -5974.763286 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503672 -3.5503672 -3.5423885 -3.5423885 -3.5409071 :EIG00006: -3.5390973 -2.9736933 -2.9733256 -2.1787112 -2.1786588 :EIG00011: -2.1781243 -2.1779697 -2.1771930 -2.1771930 -2.1770609 :EIG00016: -2.1770609 -2.1760734 -2.1760361 -0.4963134 -0.3970961 :EIG00021: -0.0042573 0.0928738 0.1389564 0.1389564 0.1748542 :EIG00026: 0.2345956 0.2345956 0.2747790 0.2942771 0.3495168 :EIG00031: 0.3573969 0.3573969 0.3964738 0.4764565 0.5780031 :EIG00036: 0.5780031 0.6146049 0.7296771 0.7630602 0.8250547 :EIG00041: 0.8250547 0.8257854 0.9270799 1.0975009 1.1368262 :EIG00046: 1.1368262 1.1624649 1.2066544 1.2195530 1.2195530 :EIG00051: 1.3338900 1.3739623 1.5010016 1.5082434 1.5082434 :EIG00056: 1.6336803 1.6336803 1.6419411 1.7083084 1.7083084 :EIG00061: 1.7564390 1.7744606 1.8146424 1.9698013 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125100 0.178410 2.00000000 :BAN00025: 25 0.140750 0.207463 2.00000000 :BAN00026: 26 0.182029 0.245694 2.00000000 :BAN00027: 27 0.209296 0.252020 2.00000000 :BAN00028: 28 0.217531 0.298496 2.00000000 :BAN00029: 29 0.223694 0.316650 2.00000000 :BAN00030: 30 0.232015 0.349518 1.95522386 :BAN00031: 31 0.288394 0.367053 1.88898586 :BAN00032: 32 0.288484 0.371082 1.86202425 :BAN00033: 33 0.323921 0.460618 0.18063732 :BAN00034: 34 0.324672 0.484740 0.11312870 :BAN00035: 35 0.404356 0.578003 0.00000000 :BAN00036: 36 0.404380 0.578133 0.00000000 :BAN00037: 37 0.614605 0.793003 0.00000000 :BAN00038: 38 0.626750 0.816535 0.00000000 :BAN00039: 39 0.691343 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.563654 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782966 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131006 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524617306 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443694396 Ry :2S 001: 2S -59.370385470 Ry :2PP001: 2P* -51.072357447 Ry :2P 001: 2P -50.154954725 Ry :3S 001: 3S -6.037951829 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.762 0.000 0.000 548.762 :1S 002: 1S -860.283018980 Ry :2S 002: 2S -108.414954569 Ry :2PP002: 2P* -96.771566095 Ry :2P 002: 2P -94.084273953 Ry :3S 002: 3S -13.171686009 Ry :3PP002: 3P* -9.260632531 Ry :3P 002: 3P -8.891576533 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963407 0.000000 14883.122762 14889.086169 :RTO002: 2 39.158404 0.000000 34991.582683 35030.741087 :RTO003: 3 13.991812 0.000000 0.000000 13.991812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546248 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489976 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533233 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488231 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001616 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001409 :DIS : CHARGE DISTANCE ( 0.0006894 for atom 1 spin 1) 0.0003306 :BIG check (qbig,qrms,qtot) 0.230D-03 0.295D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.752D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.546D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.153D+01 :INFO : Dynamic rescale 0.471D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 0.9979 Expected 0.0040 Next 0.0030 All 0.9974 :INFO : Bounds 0.831D-01 0.200D+00 0.332D+02 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 4.714 RED 0.998 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.831D-01 0.301D-02 :DIRP : |BROYD|= 0.226D-05 |PRATT|= 0.840D-04 ANGLE= 78.3 DEGREES :DIRB : |BROYD|= 0.795D-05 |PRATT|= 0.692D-03 ANGLE= 93.5 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533228 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.990 0.000 0.000 -145.990 partial forces :FOR003: 3.ATOM 16.314 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.990 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.990000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.314000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE333:333. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51023 *10**21 V / m**2 V20 TOT/SRF= 0.44188 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25512 0.00000 0.00000 -0.25512 0.00000 0.00000 0.00000 -0.25512 0.00000 0.00000 -0.25512 0.00000 0.00000 0.00000 0.51023 0.00000 0.00000 0.51023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73889 *10**21 V / m**2 V20 TOT/SRF= -4.10400 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36945 0.00000 0.00000 2.36945 0.00000 0.00000 0.00000 2.36945 0.00000 0.00000 2.36945 0.00000 0.00000 0.00000 -4.73889 0.00000 0.00000 -4.73889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.750 0.000 0.000 -694.750 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.313 0.000 0.000 -16.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390910E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390910E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059625E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059625E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545748E-02 :DEN : DENSITY INTEGRALS = -5974.763313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503671 -3.5503671 -3.5423884 -3.5423884 -3.5409071 :EIG00006: -3.5390972 -2.9736933 -2.9733256 -2.1787110 -2.1786586 :EIG00011: -2.1781241 -2.1779695 -2.1771928 -2.1771928 -2.1770606 :EIG00016: -2.1770606 -2.1760732 -2.1760358 -0.4963134 -0.3970961 :EIG00021: -0.0042573 0.0928738 0.1389564 0.1389564 0.1748542 :EIG00026: 0.2345956 0.2345956 0.2747790 0.2942771 0.3495168 :EIG00031: 0.3573969 0.3573969 0.3964738 0.4764565 0.5780031 :EIG00036: 0.5780031 0.6146050 0.7296771 0.7630602 0.8250547 :EIG00041: 0.8250547 0.8257854 0.9270799 1.0975010 1.1368262 :EIG00046: 1.1368262 1.1624649 1.2066545 1.2195530 1.2195530 :EIG00051: 1.3338900 1.3739623 1.5010017 1.5082435 1.5082435 :EIG00056: 1.6336803 1.6336803 1.6419410 1.7083084 1.7083084 :EIG00061: 1.7564390 1.7744605 1.8146424 1.9698014 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125100 0.178410 2.00000000 :BAN00025: 25 0.140750 0.207463 2.00000000 :BAN00026: 26 0.182029 0.245694 2.00000000 :BAN00027: 27 0.209296 0.252020 2.00000000 :BAN00028: 28 0.217531 0.298496 2.00000000 :BAN00029: 29 0.223694 0.316650 2.00000000 :BAN00030: 30 0.232015 0.349518 1.95522390 :BAN00031: 31 0.288394 0.367053 1.88898573 :BAN00032: 32 0.288484 0.371082 1.86202431 :BAN00033: 33 0.323921 0.460618 0.18063735 :BAN00034: 34 0.324672 0.484740 0.11312871 :BAN00035: 35 0.404356 0.578003 0.00000000 :BAN00036: 36 0.404380 0.578133 0.00000000 :BAN00037: 37 0.614605 0.793003 0.00000000 :BAN00038: 38 0.626750 0.816535 0.00000000 :BAN00039: 39 0.691343 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155433 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1560 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.563645 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849711 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782961 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619327 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131007 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524612719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443693672 Ry :2S 001: 2S -59.370384969 Ry :2PP001: 2P* -51.072356912 Ry :2P 001: 2P -50.154954192 Ry :3S 001: 3S -6.037951770 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.760 0.000 0.000 548.760 :1S 002: 1S -860.283018594 Ry :2S 002: 2S -108.414954225 Ry :2PP002: 2P* -96.771565743 Ry :2P 002: 2P -94.084273602 Ry :3S 002: 3S -13.171685786 Ry :3PP002: 3P* -9.260632309 Ry :3P 002: 3P -8.891576314 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963408 0.000000 14883.122763 14889.086171 :RTO002: 2 39.158401 0.000000 34991.582673 35030.741074 :RTO003: 3 13.991812 0.000000 0.000000 13.991812 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489973 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193274 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533228 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001612 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001406 :DIS : CHARGE DISTANCE ( 0.0006897 for atom 1 spin 1) 0.0003305 :BIG check (qbig,qrms,qtot) 0.230D-03 0.295D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.751D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.546D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.304D+01 :INFO : Block 2 0.575D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.169D+01 :INFO : Dynamic rescale 0.536D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.9998 Expected 0.0030 Next 0.0048 All 1.0004 :INFO : Bounds 0.831D-01 0.200D+00 0.208D+02 0.831D-01 :DIRM : MEMORY 8/8 RESCALE 5.356 RED 1.000 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.831D-01 0.481D-02 :DIRP : |BROYD|= 0.400D-04 |PRATT|= 0.953D-04 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.693D-03 ANGLE= 51.5 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488237 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278947 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.990 0.000 0.000 -145.990 partial forces :FOR003: 3.ATOM 16.313 0.000 0.000 -16.313 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 -145.990 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.313 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 -145.990000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.313000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE334:334. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51103 *10**21 V / m**2 V20 TOT/SRF= 0.44256 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25551 0.00000 0.00000 -0.25551 0.00000 0.00000 0.00000 -0.25551 0.00000 0.00000 -0.25551 0.00000 0.00000 0.00000 0.51103 0.00000 0.00000 0.51103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.73952 *10**21 V / m**2 V20 TOT/SRF= -4.10454 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36976 0.00000 0.00000 2.36976 0.00000 0.00000 0.00000 2.36976 0.00000 0.00000 2.36976 0.00000 0.00000 0.00000 -4.73952 0.00000 0.00000 -4.73952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11041 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11041 0.00000 0.00000 -0.11041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.790 0.000 0.000 -694.790 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.312 0.000 0.000 -16.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390932E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390932E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545749E-02 :DEN : DENSITY INTEGRALS = -5974.763048 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54080 -0.46610 v5,v5c,v5x -1.36827 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67543 v5,v5c,v5x 0.00276 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503714 -3.5503714 -3.5423928 -3.5423928 -3.5409139 :EIG00006: -3.5391041 -2.9736923 -2.9733247 -2.1787117 -2.1786593 :EIG00011: -2.1781247 -2.1779701 -2.1771933 -2.1771933 -2.1770611 :EIG00016: -2.1770611 -2.1760736 -2.1760362 -0.4963142 -0.3970968 :EIG00021: -0.0042578 0.0928720 0.1389530 0.1389530 0.1748509 :EIG00026: 0.2345932 0.2345932 0.2747751 0.2942722 0.3495134 :EIG00031: 0.3573933 0.3573933 0.3964699 0.4764562 0.5780009 :EIG00036: 0.5780009 0.6146047 0.7296757 0.7630586 0.8250546 :EIG00041: 0.8250546 0.8257842 0.9270796 1.0975018 1.1368260 :EIG00046: 1.1368260 1.1624643 1.2066545 1.2195526 1.2195526 :EIG00051: 1.3338896 1.3739617 1.5010017 1.5082433 1.5082433 :EIG00056: 1.6336803 1.6336803 1.6419401 1.7083074 1.7083074 :EIG00061: 1.7564381 1.7744596 1.8146415 1.9698019 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125099 0.178409 2.00000000 :BAN00025: 25 0.140748 0.207460 2.00000000 :BAN00026: 26 0.182027 0.245691 2.00000000 :BAN00027: 27 0.209293 0.252016 2.00000000 :BAN00028: 28 0.217527 0.298491 2.00000000 :BAN00029: 29 0.223690 0.316646 2.00000000 :BAN00030: 30 0.232014 0.349514 1.95522258 :BAN00031: 31 0.288390 0.367049 1.88898598 :BAN00032: 32 0.288480 0.371079 1.86202702 :BAN00033: 33 0.323916 0.460616 0.18063892 :BAN00034: 34 0.324666 0.484739 0.11312550 :BAN00035: 35 0.404352 0.578001 0.00000000 :BAN00036: 36 0.404376 0.578131 0.00000000 :BAN00037: 37 0.614605 0.793002 0.00000000 :BAN00038: 38 0.626750 0.816534 0.00000000 :BAN00039: 39 0.691341 0.863248 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43091 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155461 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3551 1.2648 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1356 6.1561 0.2693 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.562781 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849702 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6056 0.1383 0.0584 0.2462 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782874 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1209 0.3114 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131004 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524750747 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443696743 Ry :2S 001: 2S -59.370389946 Ry :2PP001: 2P* -51.072361665 Ry :2P 001: 2P -50.154958965 Ry :3S 001: 3S -6.037957076 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.786 0.000 0.000 548.786 :1S 002: 1S -860.283019443 Ry :2S 002: 2S -108.414954897 Ry :2PP002: 2P* -96.771566442 Ry :2P 002: 2P -94.084274297 Ry :3S 002: 3S -13.171686307 Ry :3PP002: 3P* -9.260632829 Ry :3P 002: 3P -8.891576833 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963417 0.000000 14883.122684 14889.086101 :RTO002: 2 39.158400 0.000000 34991.582839 35030.741239 :RTO003: 3 13.991808 0.000000 0.000000 13.991808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509708 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546534 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489889 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193219 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488237 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006595 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001528 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0006595 for atom 1 spin 1) 0.0003152 :BIG check (qbig,qrms,qtot) 0.220D-03 0.282D-03 0.315D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.718D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.522D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.348D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.151D+01 :INFO : Block 4 0.172D+01 :INFO : Dynamic rescale 0.622D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 0.9558 Expected 0.0048 Next 0.0868 All 0.9559 :INFO : Bounds 0.869D-01 0.200D+00 0.115D+01 0.869D-01 :DIRM : MEMORY 8/8 RESCALE 6.216 RED 0.956 PRED 0.005 NEXT 0.087 :INFO : DMIXM and Projections 0.869D-01 0.868D-01 :DIRP : |BROYD|= 0.955D-03 |PRATT|= 0.111D-03 ANGLE= 40.9 DEGREES :DIRB : |BROYD|= 0.366D-02 |PRATT|= 0.696D-03 ANGLE= 50.8 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552549 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488308 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192254 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.278953 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.004 0.000 0.000 -146.004 partial forces :FOR003: 3.ATOM 16.312 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.004 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.004000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.312000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE335:335. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34412E+00 :EFG001: EFG = 0.52700 *10**21 V / m**2 V20 TOT/SRF= 0.45640 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26350 0.00000 0.00000 -0.26350 0.00000 0.00000 0.00000 -0.26350 0.00000 0.00000 -0.26350 0.00000 0.00000 0.00000 0.52700 0.00000 0.00000 0.52700 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75104 *10**21 V / m**2 V20 TOT/SRF= -4.11452 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37552 0.00000 0.00000 2.37552 0.00000 0.00000 0.00000 2.37552 0.00000 0.00000 2.37552 0.00000 0.00000 0.00000 -4.75104 0.00000 0.00000 -4.75104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.461 0.000 0.000 -695.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.299 0.000 0.000 -16.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545734E-02 :DEN : DENSITY INTEGRALS = -5974.757516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54084 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07473 0.54084 -0.46610 v5,v5c,v5x -1.36830 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67545 v5,v5c,v5x 0.00276 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504606 -3.5504606 -3.5424826 -3.5424826 -3.5410557 :EIG00006: -3.5392461 -2.9736728 -2.9733051 -2.1787244 -2.1786720 :EIG00011: -2.1781367 -2.1779821 -2.1772008 -2.1772008 -2.1770686 :EIG00016: -2.1770686 -2.1760796 -2.1760422 -0.4963285 -0.3971098 :EIG00021: -0.0042681 0.0928382 0.1388839 0.1388839 0.1747846 :EIG00026: 0.2345461 0.2345461 0.2746929 0.2941696 0.3494427 :EIG00031: 0.3573206 0.3573206 0.3963898 0.4764495 0.5779550 :EIG00036: 0.5779550 0.6145996 0.7296468 0.7630248 0.8250529 :EIG00041: 0.8250529 0.8257599 0.9270730 1.0975170 1.1368231 :EIG00046: 1.1368231 1.1624512 1.2066548 1.2195445 1.2195445 :EIG00051: 1.3338790 1.3739495 1.5010043 1.5082389 1.5082389 :EIG00056: 1.6336815 1.6336815 1.6419239 1.7082879 1.7082879 :EIG00061: 1.7564188 1.7744424 1.8146222 1.9698115 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125071 0.178385 2.00000000 :BAN00025: 25 0.140703 0.207403 2.00000000 :BAN00026: 26 0.181984 0.245634 2.00000000 :BAN00027: 27 0.209227 0.251938 2.00000000 :BAN00028: 28 0.217449 0.298387 2.00000000 :BAN00029: 29 0.223637 0.316571 2.00000000 :BAN00030: 30 0.231996 0.349443 1.95519633 :BAN00031: 31 0.288300 0.366981 1.88898791 :BAN00032: 32 0.288395 0.371012 1.86208111 :BAN00033: 33 0.323808 0.460566 0.18067543 :BAN00034: 34 0.324559 0.484715 0.11305922 :BAN00035: 35 0.404269 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578086 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626740 0.816518 0.00000000 :BAN00039: 39 0.691313 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3553 1.2646 1.2158 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1355 6.1566 0.2692 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.544868 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849527 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1383 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.781091 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619212 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1604 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130957 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527564874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5230867892 = 26.1632108716 sum_i Sigma_oo(i)*n(i)/2= 81.803694753 *n/2= 81.8742710833 :EORB -0.639612349966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443771619 Ry :2S 001: 2S -59.370499958 Ry :2PP001: 2P* -51.072467675 Ry :2P 001: 2P -50.155065322 Ry :3S 001: 3S -6.038067460 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.234 0.000 0.000 549.234 :1S 002: 1S -860.283033138 Ry :2S 002: 2S -108.414965870 Ry :2PP002: 2P* -96.771577801 Ry :2P 002: 2P -94.084285604 Ry :3S 002: 3S -13.171695593 Ry :3PP002: 3P* -9.260642110 Ry :3P 002: 3P -8.891586100 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963572 0.000000 14883.120920 14889.084492 :RTO002: 2 39.158340 0.000000 34991.586421 35030.744760 :RTO003: 3 13.991729 0.000000 0.000000 13.991729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488141 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192123 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552549 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488308 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192254 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000335 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000245 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000177 :DIS : CHARGE DISTANCE ( 0.0000335 for atom 1 spin 1) 0.0000252 :BIG check (qbig,qrms,qtot) 0.112D-04 0.184D-04 0.252D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.196D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.365D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.308D+01 :INFO : Block 2 0.577D+00 :INFO : Block 3 0.144D+01 :INFO : Block 4 0.156D+01 :INFO : Dynamic rescale 0.541D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 0.1989 Expected 0.0868 Next 0.9272 All 0.0790 :INFO : Bounds 0.174D+00 0.200D+00 0.108D+00 0.108D+00 :DIRM : MEMORY 8/8 RESCALE 5.409 RED 0.199 PRED 0.087 NEXT 0.927 :INFO : DMIXM and Projections 0.108D+00 0.927D+00 :DIRP : |BROYD|= 0.328D-04 |PRATT|= 0.325D-04 ANGLE= 41.4 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.680D-04 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.108 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533862 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552529 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488288 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192252 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279074 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.227 0.000 0.000 -146.227 partial forces :FOR003: 3.ATOM 16.299 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.227 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.227000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.299000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE336:336. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.52706 *10**21 V / m**2 V20 TOT/SRF= 0.45645 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26353 0.00000 0.00000 -0.26353 0.00000 0.00000 0.00000 -0.26353 0.00000 0.00000 -0.26353 0.00000 0.00000 0.00000 0.52706 0.00000 0.00000 0.52706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75141 *10**21 V / m**2 V20 TOT/SRF= -4.11484 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37570 0.00000 0.00000 2.37570 0.00000 0.00000 0.00000 2.37570 0.00000 0.00000 2.37570 0.00000 0.00000 0.00000 -4.75141 0.00000 0.00000 -4.75141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.373 0.000 0.000 -695.373 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391717E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391717E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059342E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059342E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545769E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545769E-02 :DEN : DENSITY INTEGRALS = -5974.757507 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07473 0.54083 -0.46610 v5,v5c,v5x -1.36830 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67545 v5,v5c,v5x 0.00276 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504600 -3.5504600 -3.5424820 -3.5424820 -3.5410562 :EIG00006: -3.5392466 -2.9736727 -2.9733050 -2.1787248 -2.1786724 :EIG00011: -2.1781371 -2.1779825 -2.1772012 -2.1772012 -2.1770690 :EIG00016: -2.1770690 -2.1760800 -2.1760427 -0.4963275 -0.3971094 :EIG00021: -0.0042680 0.0928400 0.1388847 0.1388847 0.1747863 :EIG00026: 0.2345468 0.2345468 0.2746926 0.2941698 0.3494441 :EIG00031: 0.3573212 0.3573212 0.3963908 0.4764490 0.5779547 :EIG00036: 0.5779547 0.6146001 0.7296482 0.7630246 0.8250529 :EIG00041: 0.8250529 0.8257602 0.9270731 1.0975158 1.1368237 :EIG00046: 1.1368237 1.1624503 1.2066539 1.2195444 1.2195444 :EIG00051: 1.3338788 1.3739503 1.5010050 1.5082385 1.5082385 :EIG00056: 1.6336815 1.6336815 1.6419263 1.7082887 1.7082887 :EIG00061: 1.7564181 1.7744437 1.8146221 1.9698104 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125072 0.178385 2.00000000 :BAN00025: 25 0.140704 0.207403 2.00000000 :BAN00026: 26 0.181984 0.245635 2.00000000 :BAN00027: 27 0.209228 0.251939 2.00000000 :BAN00028: 28 0.217450 0.298388 2.00000000 :BAN00029: 29 0.223639 0.316571 2.00000000 :BAN00030: 30 0.231997 0.349445 1.95519836 :BAN00031: 31 0.288301 0.366982 1.88898242 :BAN00032: 32 0.288396 0.371013 1.86207931 :BAN00033: 33 0.323809 0.460566 0.18068112 :BAN00034: 34 0.324560 0.484715 0.11306024 :BAN00035: 35 0.404269 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578085 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626739 0.816518 0.00000000 :BAN00039: 39 0.691313 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156626 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540345 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849288 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754026 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131190 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529127404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443771679 Ry :2S 001: 2S -59.370500669 Ry :2PP001: 2P* -51.072468318 Ry :2P 001: 2P -50.155065970 Ry :3S 001: 3S -6.038067386 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.189 0.000 0.000 549.189 :1S 002: 1S -860.283033269 Ry :2S 002: 2S -108.414966177 Ry :2PP002: 2P* -96.771578084 Ry :2P 002: 2P -94.084285890 Ry :3S 002: 3S -13.171696035 Ry :3PP002: 3P* -9.260642551 Ry :3P 002: 3P -8.891586541 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963575 0.000000 14883.121124 14889.084699 :RTO002: 2 39.155810 0.000000 34991.586111 35030.741922 :RTO003: 3 13.991692 0.000000 0.000000 13.991692 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499584 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485747 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533862 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552529 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488288 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192252 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002317 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001392 :DIS : CHARGE DISTANCE ( 0.0004709 for atom 1 spin 1) 0.0002806 :BIG check (qbig,qrms,qtot) 0.157D-03 0.222D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.331D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.284D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.136D+01 :INFO : Block 4 0.153D+01 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 8.5077 Expected 0.9272 Next 0.1045 All 8.8502 :INFO : Bounds 0.539D-01 0.200D+00 0.957D+00 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.934 RED 8.508 PRED 0.927 NEXT 0.104 :INFO : DMIXM and Projections 0.539D-01 0.104D+00 :DIRP : |BROYD|= 0.145D-04 |PRATT|= 0.117D-03 ANGLE= 91.6 DEGREES :DIRB : |BROYD|= 0.329D-04 |PRATT|= 0.295D-03 ANGLE= 83.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533832 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552528 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192259 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273607 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.184 0.000 0.000 -146.184 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.184 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.184000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE337:337. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34412E+00 :EFG001: EFG = 0.52724 *10**21 V / m**2 V20 TOT/SRF= 0.45661 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26362 0.00000 0.00000 -0.26362 0.00000 0.00000 0.00000 -0.26362 0.00000 0.00000 -0.26362 0.00000 0.00000 0.00000 0.52724 0.00000 0.00000 0.52724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75144 *10**21 V / m**2 V20 TOT/SRF= -4.11486 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37572 0.00000 0.00000 2.37572 0.00000 0.00000 0.00000 2.37572 0.00000 0.00000 2.37572 0.00000 0.00000 0.00000 -4.75144 0.00000 0.00000 -4.75144 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.419 0.000 0.000 -695.419 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.303 0.000 0.000 -16.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545750E-02 :DEN : DENSITY INTEGRALS = -5974.757441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54084 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07473 0.54084 -0.46610 v5,v5c,v5x -1.36830 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67545 v5,v5c,v5x 0.00276 0.67821 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504614 -3.5504614 -3.5424834 -3.5424834 -3.5410578 :EIG00006: -3.5392482 -2.9736726 -2.9733049 -2.1787248 -2.1786724 :EIG00011: -2.1781371 -2.1779825 -2.1772011 -2.1772011 -2.1770689 :EIG00016: -2.1770689 -2.1760799 -2.1760425 -0.4963281 -0.3971098 :EIG00021: -0.0042681 0.0928388 0.1388834 0.1388834 0.1747847 :EIG00026: 0.2345458 0.2345458 0.2746917 0.2941683 0.3494426 :EIG00031: 0.3573200 0.3573200 0.3963893 0.4764492 0.5779543 :EIG00036: 0.5779543 0.6145998 0.7296472 0.7630243 0.8250529 :EIG00041: 0.8250529 0.8257597 0.9270730 1.0975166 1.1368234 :EIG00046: 1.1368234 1.1624505 1.2066544 1.2195443 1.2195443 :EIG00051: 1.3338788 1.3739498 1.5010047 1.5082387 1.5082387 :EIG00056: 1.6336815 1.6336815 1.6419250 1.7082881 1.7082881 :EIG00061: 1.7564182 1.7744428 1.8146219 1.9698111 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125071 0.178385 2.00000000 :BAN00025: 25 0.140703 0.207402 2.00000000 :BAN00026: 26 0.181984 0.245634 2.00000000 :BAN00027: 27 0.209227 0.251937 2.00000000 :BAN00028: 28 0.217449 0.298386 2.00000000 :BAN00029: 29 0.223638 0.316570 2.00000000 :BAN00030: 30 0.231996 0.349443 1.95519706 :BAN00031: 31 0.288299 0.366981 1.88898455 :BAN00032: 32 0.288395 0.371011 1.86208065 :BAN00033: 33 0.323807 0.460565 0.18067891 :BAN00034: 34 0.324558 0.484715 0.11305882 :BAN00035: 35 0.404268 0.577954 0.00000000 :BAN00036: 36 0.404293 0.578085 0.00000000 :BAN00037: 37 0.614600 0.792992 0.00000000 :BAN00038: 38 0.626740 0.816518 0.00000000 :BAN00039: 39 0.691313 0.863235 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156636 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540269 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849285 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.753976 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619076 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131190 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529170604 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443772591 Ry :2S 001: 2S -59.370501742 Ry :2PP001: 2P* -51.072469370 Ry :2P 001: 2P -50.155067024 Ry :3S 001: 3S -6.038068830 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.214 0.000 0.000 549.214 :1S 002: 1S -860.283033379 Ry :2S 002: 2S -108.414966168 Ry :2PP002: 2P* -96.771578092 Ry :2P 002: 2P -94.084285896 Ry :3S 002: 3S -13.171695937 Ry :3PP002: 3P* -9.260642454 Ry :3P 002: 3P -8.891586444 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963587 0.000000 14883.120984 14889.084571 :RTO002: 2 39.155810 0.000000 34991.586316 35030.742126 :RTO003: 3 13.991693 0.000000 0.000000 13.991693 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558278 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485713 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190758 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533832 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552528 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192259 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004762 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002357 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001421 :DIS : CHARGE DISTANCE ( 0.0004762 for atom 1 spin 1) 0.0002847 :BIG check (qbig,qrms,qtot) 0.159D-03 0.225D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.333D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.266D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.151D+01 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 1.0049 Expected 0.1045 Next 0.0629 All 1.0054 :INFO : Bounds 0.536D-01 0.200D+00 0.159D+01 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 1.005 PRED 0.104 NEXT 0.063 :INFO : DMIXM and Projections 0.536D-01 0.629D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.108D-03 ANGLE= 86.8 DEGREES :DIRB : |BROYD|= 0.326D-03 |PRATT|= 0.292D-03 ANGLE= 79.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.205 0.000 0.000 -146.205 partial forces :FOR003: 3.ATOM 16.303 0.000 0.000 -16.303 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.205 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.303 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.303000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE338:338. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.52675 *10**21 V / m**2 V20 TOT/SRF= 0.45618 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26337 0.00000 0.00000 -0.26337 0.00000 0.00000 0.00000 -0.26337 0.00000 0.00000 -0.26337 0.00000 0.00000 0.00000 0.52675 0.00000 0.00000 0.52675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75194 *10**21 V / m**2 V20 TOT/SRF= -4.11530 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37597 0.00000 0.00000 2.37597 0.00000 0.00000 0.00000 2.37597 0.00000 0.00000 2.37597 0.00000 0.00000 0.00000 -4.75194 0.00000 0.00000 -4.75194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00674 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.108 0.000 0.000 -695.108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.340 0.000 0.000 -16.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392285E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392285E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059389E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059389E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545909E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545909E-02 :DEN : DENSITY INTEGRALS = -5974.757533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67822 -0.67545 v5,v5c,v5x 0.00276 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504577 -3.5504577 -3.5424797 -3.5424797 -3.5410560 :EIG00006: -3.5392464 -2.9736715 -2.9733038 -2.1787256 -2.1786732 :EIG00011: -2.1781378 -2.1779832 -2.1772024 -2.1772024 -2.1770702 :EIG00016: -2.1770702 -2.1760814 -2.1760440 -0.4963242 -0.3971079 :EIG00021: -0.0042680 0.0928455 0.1388885 0.1388885 0.1747918 :EIG00026: 0.2345498 0.2345498 0.2746926 0.2941717 0.3494484 :EIG00031: 0.3573238 0.3573238 0.3963941 0.4764472 0.5779545 :EIG00036: 0.5779545 0.6146019 0.7296528 0.7630244 0.8250526 :EIG00041: 0.8250526 0.8257618 0.9270733 1.0975112 1.1368256 :EIG00046: 1.1368256 1.1624473 1.2066507 1.2195446 1.2195446 :EIG00051: 1.3338785 1.3739535 1.5010067 1.5082368 1.5082368 :EIG00056: 1.6336818 1.6336818 1.6419344 1.7082915 1.7082915 :EIG00061: 1.7564161 1.7744485 1.8146216 1.9698064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125077 0.178388 2.00000000 :BAN00025: 25 0.140706 0.207403 2.00000000 :BAN00026: 26 0.181988 0.245639 2.00000000 :BAN00027: 27 0.209233 0.251943 2.00000000 :BAN00028: 28 0.217454 0.298390 2.00000000 :BAN00029: 29 0.223645 0.316572 2.00000000 :BAN00030: 30 0.232001 0.349449 1.95520303 :BAN00031: 31 0.288304 0.366985 1.88896764 :BAN00032: 32 0.288400 0.371016 1.86207167 :BAN00033: 33 0.323811 0.460566 0.18069452 :BAN00034: 34 0.324562 0.484715 0.11306313 :BAN00035: 35 0.404270 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578085 0.00000000 :BAN00037: 37 0.614602 0.792993 0.00000000 :BAN00038: 38 0.626737 0.816522 0.00000000 :BAN00039: 39 0.691313 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156603 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1573 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.539751 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849297 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754259 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131189 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529042287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443772771 Ry :2S 001: 2S -59.370502838 Ry :2PP001: 2P* -51.072470397 Ry :2P 001: 2P -50.155068057 Ry :3S 001: 3S -6.038066305 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.050 0.000 0.000 549.050 :1S 002: 1S -860.283032947 Ry :2S 002: 2S -108.414966612 Ry :2PP002: 2P* -96.771578408 Ry :2P 002: 2P -94.084286229 Ry :3S 002: 3S -13.171697124 Ry :3PP002: 3P* -9.260643630 Ry :3P 002: 3P -8.891587621 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963505 0.000000 14883.122089 14889.085594 :RTO002: 2 39.155802 0.000000 34991.584789 35030.740591 :RTO003: 3 13.991678 0.000000 0.000000 13.991678 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557953 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485840 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004469 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002174 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001302 :DIS : CHARGE DISTANCE ( 0.0004469 for atom 1 spin 1) 0.0002648 :BIG check (qbig,qrms,qtot) 0.149D-03 0.210D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.152D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.319D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.603D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.149D+01 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 0.9669 Expected 0.0629 Next 0.0483 All 0.9598 :INFO : Bounds 0.559D-01 0.200D+00 0.207D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 4.264 RED 0.967 PRED 0.063 NEXT 0.048 :INFO : DMIXM and Projections 0.559D-01 0.483D-01 :DIRP : |BROYD|= 0.284D-04 |PRATT|= 0.103D-03 ANGLE= 84.5 DEGREES :DIRB : |BROYD|= 0.822D-04 |PRATT|= 0.289D-03 ANGLE= 110.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534202 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552453 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488221 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273603 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.058 0.000 0.000 -146.058 partial forces :FOR003: 3.ATOM 16.340 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.058 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.058000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.340000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE339:339. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.52606 *10**21 V / m**2 V20 TOT/SRF= 0.45558 -0.00872 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26303 0.00000 0.00000 -0.26303 0.00000 0.00000 0.00000 -0.26303 0.00000 0.00000 -0.26303 0.00000 0.00000 0.00000 0.52606 0.00000 0.00000 0.52606 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75162 *10**21 V / m**2 V20 TOT/SRF= -4.11502 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37581 0.00000 0.00000 2.37581 0.00000 0.00000 0.00000 2.37581 0.00000 0.00000 2.37581 0.00000 0.00000 0.00000 -4.75162 0.00000 0.00000 -4.75162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00674 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.102 0.000 0.000 -695.102 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.343 0.000 0.000 -16.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392417E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392417E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545936E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545936E-02 :DEN : DENSITY INTEGRALS = -5974.757537 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54081 -0.46610 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67822 -0.67545 v5,v5c,v5x 0.00276 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504586 -3.5504586 -3.5424806 -3.5424806 -3.5410552 :EIG00006: -3.5392456 -2.9736703 -2.9733026 -2.1787249 -2.1786725 :EIG00011: -2.1781371 -2.1779825 -2.1772019 -2.1772019 -2.1770697 :EIG00016: -2.1770697 -2.1760810 -2.1760436 -0.4963236 -0.3971073 :EIG00021: -0.0042681 0.0928453 0.1388891 0.1388891 0.1747913 :EIG00026: 0.2345504 0.2345504 0.2746930 0.2941724 0.3494476 :EIG00031: 0.3573243 0.3573243 0.3963932 0.4764471 0.5779549 :EIG00036: 0.5779549 0.6146023 0.7296529 0.7630248 0.8250525 :EIG00041: 0.8250525 0.8257627 0.9270734 1.0975109 1.1368261 :EIG00046: 1.1368261 1.1624471 1.2066504 1.2195450 1.2195450 :EIG00051: 1.3338789 1.3739543 1.5010066 1.5082367 1.5082367 :EIG00056: 1.6336820 1.6336820 1.6419351 1.7082919 1.7082919 :EIG00061: 1.7564164 1.7744495 1.8146214 1.9698061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125077 0.178388 2.00000000 :BAN00025: 25 0.140707 0.207403 2.00000000 :BAN00026: 26 0.181988 0.245639 2.00000000 :BAN00027: 27 0.209233 0.251943 2.00000000 :BAN00028: 28 0.217454 0.298391 2.00000000 :BAN00029: 29 0.223645 0.316572 2.00000000 :BAN00030: 30 0.232001 0.349448 1.95520097 :BAN00031: 31 0.288304 0.366986 1.88897384 :BAN00032: 32 0.288400 0.371017 1.86207193 :BAN00033: 33 0.323812 0.460566 0.18069082 :BAN00034: 34 0.324563 0.484715 0.11306244 :BAN00035: 35 0.404270 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578086 0.00000000 :BAN00037: 37 0.614602 0.792993 0.00000000 :BAN00038: 38 0.626737 0.816522 0.00000000 :BAN00039: 39 0.691313 0.863241 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84237 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156605 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540286 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754347 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619085 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131189 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529023221 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443775682 Ry :2S 001: 2S -59.370504695 Ry :2PP001: 2P* -51.072472392 Ry :2P 001: 2P -50.155070039 Ry :3S 001: 3S -6.038066701 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.046 0.000 0.000 549.046 :1S 002: 1S -860.283031688 Ry :2S 002: 2S -108.414965694 Ry :2PP002: 2P* -96.771577438 Ry :2P 002: 2P -94.084285266 Ry :3S 002: 3S -13.171696561 Ry :3PP002: 3P* -9.260643067 Ry :3P 002: 3P -8.891587061 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963500 0.000000 14883.122413 14889.085913 :RTO002: 2 39.155794 0.000000 34991.584319 35030.740113 :RTO003: 3 13.991670 0.000000 0.000000 13.991670 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499684 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485830 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190855 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534202 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488221 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002172 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001285 :DIS : CHARGE DISTANCE ( 0.0004459 for atom 1 spin 1) 0.0002639 :BIG check (qbig,qrms,qtot) 0.149D-03 0.209D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.151D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.321D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.611D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.147D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 1.0027 Expected 0.0483 Next 0.0363 All 1.0061 :INFO : Bounds 0.555D-01 0.200D+00 0.275D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 4.017 RED 1.003 PRED 0.048 NEXT 0.036 :INFO : DMIXM and Projections 0.555D-01 0.363D-01 :DIRP : |BROYD|= 0.305D-04 |PRATT|= 0.963D-04 ANGLE= 86.8 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.287D-03 ANGLE= 115.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534261 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273603 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.056 0.000 0.000 -146.056 partial forces :FOR003: 3.ATOM 16.343 0.000 0.000 -16.343 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.056 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.343 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.056000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.343000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE340:340. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.52527 *10**21 V / m**2 V20 TOT/SRF= 0.45489 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26263 0.00000 0.00000 -0.26263 0.00000 0.00000 0.00000 -0.26263 0.00000 0.00000 -0.26263 0.00000 0.00000 0.00000 0.52527 0.00000 0.00000 0.52527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75114 *10**21 V / m**2 V20 TOT/SRF= -4.11461 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37557 0.00000 0.00000 2.37557 0.00000 0.00000 0.00000 2.37557 0.00000 0.00000 2.37557 0.00000 0.00000 0.00000 -4.75114 0.00000 0.00000 -4.75114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.145 0.000 0.000 -695.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.342 0.000 0.000 -16.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059455E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059455E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545953E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545953E-02 :DEN : DENSITY INTEGRALS = -5974.757535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54081 -0.46610 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67822 -0.67545 v5,v5c,v5x 0.00276 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504602 -3.5504602 -3.5424823 -3.5424823 -3.5410545 :EIG00006: -3.5392450 -2.9736687 -2.9733010 -2.1787238 -2.1786714 :EIG00011: -2.1781361 -2.1779815 -2.1772011 -2.1772011 -2.1770689 :EIG00016: -2.1770689 -2.1760803 -2.1760429 -0.4963234 -0.3971069 :EIG00021: -0.0042681 0.0928441 0.1388892 0.1388892 0.1747896 :EIG00026: 0.2345506 0.2345506 0.2746933 0.2941727 0.3494456 :EIG00031: 0.3573243 0.3573243 0.3963914 0.4764473 0.5779555 :EIG00036: 0.5779555 0.6146025 0.7296521 0.7630253 0.8250525 :EIG00041: 0.8250525 0.8257636 0.9270736 1.0975113 1.1368265 :EIG00046: 1.1368265 1.1624474 1.2066506 1.2195455 1.2195455 :EIG00051: 1.3338795 1.3739550 1.5010063 1.5082369 1.5082369 :EIG00056: 1.6336824 1.6336824 1.6419347 1.7082920 1.7082920 :EIG00061: 1.7564170 1.7744499 1.8146214 1.9698063 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125076 0.178389 2.00000000 :BAN00025: 25 0.140707 0.207403 2.00000000 :BAN00026: 26 0.181988 0.245639 2.00000000 :BAN00027: 27 0.209232 0.251942 2.00000000 :BAN00028: 28 0.217453 0.298391 2.00000000 :BAN00029: 29 0.223644 0.316573 2.00000000 :BAN00030: 30 0.232001 0.349446 1.95519755 :BAN00031: 31 0.288304 0.366986 1.88898398 :BAN00032: 32 0.288399 0.371017 1.86207357 :BAN00033: 33 0.323811 0.460566 0.18068397 :BAN00034: 34 0.324563 0.484715 0.11306093 :BAN00035: 35 0.404270 0.577955 0.00000000 :BAN00036: 36 0.404294 0.578086 0.00000000 :BAN00037: 37 0.614603 0.792993 0.00000000 :BAN00038: 38 0.626737 0.816522 0.00000000 :BAN00039: 39 0.691314 0.863241 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.541001 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849293 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754422 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619084 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131189 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529017228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443779057 Ry :2S 001: 2S -59.370506669 Ry :2PP001: 2P* -51.072474536 Ry :2P 001: 2P -50.155072168 Ry :3S 001: 3S -6.038067581 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.068 0.000 0.000 549.068 :1S 002: 1S -860.283030110 Ry :2S 002: 2S -108.414964455 Ry :2PP002: 2P* -96.771576148 Ry :2P 002: 2P -94.084283983 Ry :3S 002: 3S -13.171695680 Ry :3PP002: 3P* -9.260642188 Ry :3P 002: 3P -8.891586187 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963505 0.000000 14883.122706 14889.086211 :RTO002: 2 39.155787 0.000000 34991.583872 35030.739659 :RTO003: 3 13.991660 0.000000 0.000000 13.991660 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499626 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534261 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004497 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001282 :DIS : CHARGE DISTANCE ( 0.0004497 for atom 1 spin 1) 0.0002658 :BIG check (qbig,qrms,qtot) 0.150D-03 0.211D-03 0.266D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.152D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.327D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.145D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 1.0095 Expected 0.0363 Next 0.0335 All 1.0154 :INFO : Bounds 0.547D-01 0.200D+00 0.299D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 1.010 PRED 0.036 NEXT 0.033 :INFO : DMIXM and Projections 0.547D-01 0.335D-01 :DIRP : |BROYD|= 0.904D-05 |PRATT|= 0.902D-04 ANGLE= 121.4 DEGREES :DIRB : |BROYD|= 0.336D-04 |PRATT|= 0.285D-03 ANGLE= 135.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534286 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.077 0.000 0.000 -146.077 partial forces :FOR003: 3.ATOM 16.342 0.000 0.000 -16.342 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 -146.077 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.342 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 -146.077000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.342000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE341:341. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.52527 *10**21 V / m**2 V20 TOT/SRF= 0.45490 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26263 0.00000 0.00000 -0.26263 0.00000 0.00000 0.00000 -0.26263 0.00000 0.00000 -0.26263 0.00000 0.00000 0.00000 0.52527 0.00000 0.00000 0.52527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75117 *10**21 V / m**2 V20 TOT/SRF= -4.11463 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37559 0.00000 0.00000 2.37559 0.00000 0.00000 0.00000 2.37559 0.00000 0.00000 2.37559 0.00000 0.00000 0.00000 -4.75117 0.00000 0.00000 -4.75117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.185 0.000 0.000 -695.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.340 0.000 0.000 -16.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545960E-02 :DEN : DENSITY INTEGRALS = -5974.757545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67822 -0.67545 v5,v5c,v5x 0.00276 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504605 -3.5504605 -3.5424826 -3.5424826 -3.5410551 :EIG00006: -3.5392455 -2.9736678 -2.9733001 -2.1787237 -2.1786713 :EIG00011: -2.1781360 -2.1779814 -2.1772010 -2.1772010 -2.1770689 :EIG00016: -2.1770689 -2.1760802 -2.1760429 -0.4963237 -0.3971070 :EIG00021: -0.0042682 0.0928435 0.1388887 0.1388887 0.1747890 :EIG00026: 0.2345503 0.2345503 0.2746930 0.2941722 0.3494451 :EIG00031: 0.3573239 0.3573239 0.3963910 0.4764475 0.5779555 :EIG00036: 0.5779555 0.6146024 0.7296518 0.7630253 0.8250527 :EIG00041: 0.8250527 0.8257636 0.9270737 1.0975119 1.1368265 :EIG00046: 1.1368265 1.1624476 1.2066509 1.2195456 1.2195456 :EIG00051: 1.3338798 1.3739549 1.5010062 1.5082371 1.5082371 :EIG00056: 1.6336826 1.6336826 1.6419340 1.7082918 1.7082918 :EIG00061: 1.7564171 1.7744496 1.8146215 1.9698068 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125076 0.178388 2.00000000 :BAN00025: 25 0.140707 0.207403 2.00000000 :BAN00026: 26 0.181988 0.245639 2.00000000 :BAN00027: 27 0.209231 0.251941 2.00000000 :BAN00028: 28 0.217453 0.298390 2.00000000 :BAN00029: 29 0.223644 0.316572 2.00000000 :BAN00030: 30 0.232000 0.349446 1.95519715 :BAN00031: 31 0.288303 0.366985 1.88898492 :BAN00032: 32 0.288398 0.371016 1.86207439 :BAN00033: 33 0.323811 0.460566 0.18068308 :BAN00034: 34 0.324562 0.484715 0.11306046 :BAN00035: 35 0.404269 0.577956 0.00000000 :BAN00036: 36 0.404293 0.578086 0.00000000 :BAN00037: 37 0.614602 0.792993 0.00000000 :BAN00038: 38 0.626738 0.816522 0.00000000 :BAN00039: 39 0.691314 0.863241 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540922 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849292 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754428 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619083 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131189 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529026771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443778206 Ry :2S 001: 2S -59.370505969 Ry :2PP001: 2P* -51.072473796 Ry :2P 001: 2P -50.155071433 Ry :3S 001: 3S -6.038067922 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.091 0.000 0.000 549.091 :1S 002: 1S -860.283029918 Ry :2S 002: 2S -108.414964332 Ry :2PP002: 2P* -96.771576017 Ry :2P 002: 2P -94.084283853 Ry :3S 002: 3S -13.171695575 Ry :3PP002: 3P* -9.260642083 Ry :3P 002: 3P -8.891586082 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963513 0.000000 14883.122781 14889.086294 :RTO002: 2 39.155790 0.000000 34991.583725 35030.739515 :RTO003: 3 13.991656 0.000000 0.000000 13.991656 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558089 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190829 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534286 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001294 :DIS : CHARGE DISTANCE ( 0.0004548 for atom 1 spin 1) 0.0002683 :BIG check (qbig,qrms,qtot) 0.152D-03 0.213D-03 0.268D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.152D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.329D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.144D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.0069 Expected 0.0335 Next 0.0297 All 1.0083 :INFO : Bounds 0.543D-01 0.200D+00 0.337D+01 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 3.636 RED 1.007 PRED 0.033 NEXT 0.030 :INFO : DMIXM and Projections 0.543D-01 0.297D-01 :DIRP : |BROYD|= 0.283D-04 |PRATT|= 0.858D-04 ANGLE= 125.5 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.284D-03 ANGLE= 136.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488217 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.094 0.000 0.000 -146.094 partial forces :FOR003: 3.ATOM 16.340 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.094 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.340 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.094000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.340000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE342:342. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.52529 *10**21 V / m**2 V20 TOT/SRF= 0.45492 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26265 0.00000 0.00000 -0.26265 0.00000 0.00000 0.00000 -0.26265 0.00000 0.00000 -0.26265 0.00000 0.00000 0.00000 0.52529 0.00000 0.00000 0.52529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75133 *10**21 V / m**2 V20 TOT/SRF= -4.11477 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37566 0.00000 0.00000 2.37566 0.00000 0.00000 0.00000 2.37566 0.00000 0.00000 2.37566 0.00000 0.00000 0.00000 -4.75133 0.00000 0.00000 -4.75133 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.306 0.000 0.000 -695.306 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.334 0.000 0.000 -16.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059426E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545988E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545988E-02 :DEN : DENSITY INTEGRALS = -5974.757582 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504615 -3.5504615 -3.5424835 -3.5424835 -3.5410569 :EIG00006: -3.5392473 -2.9736651 -2.9732974 -2.1787234 -2.1786709 :EIG00011: -2.1781356 -2.1779810 -2.1772007 -2.1772007 -2.1770685 :EIG00016: -2.1770685 -2.1760799 -2.1760425 -0.4963246 -0.3971074 :EIG00021: -0.0042682 0.0928419 0.1388871 0.1388871 0.1747872 :EIG00026: 0.2345492 0.2345492 0.2746921 0.2941704 0.3494438 :EIG00031: 0.3573228 0.3573228 0.3963899 0.4764482 0.5779557 :EIG00036: 0.5779557 0.6146022 0.7296507 0.7630251 0.8250531 :EIG00041: 0.8250531 0.8257634 0.9270741 1.0975139 1.1368266 :EIG00046: 1.1368266 1.1624481 1.2066517 1.2195461 1.2195461 :EIG00051: 1.3338806 1.3739547 1.5010062 1.5082379 1.5082379 :EIG00056: 1.6336834 1.6336834 1.6419319 1.7082914 1.7082914 :EIG00061: 1.7564174 1.7744489 1.8146220 1.9698083 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125074 0.178388 2.00000000 :BAN00025: 25 0.140706 0.207403 2.00000000 :BAN00026: 26 0.181987 0.245638 2.00000000 :BAN00027: 27 0.209229 0.251940 2.00000000 :BAN00028: 28 0.217451 0.298388 2.00000000 :BAN00029: 29 0.223642 0.316571 2.00000000 :BAN00030: 30 0.231999 0.349445 1.95519605 :BAN00031: 31 0.288301 0.366984 1.88898739 :BAN00032: 32 0.288397 0.371015 1.86207684 :BAN00033: 33 0.323809 0.460566 0.18068064 :BAN00034: 34 0.324560 0.484715 0.11305909 :BAN00035: 35 0.404268 0.577956 0.00000000 :BAN00036: 36 0.404293 0.578086 0.00000000 :BAN00037: 37 0.614602 0.792994 0.00000000 :BAN00038: 38 0.626738 0.816521 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156631 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540635 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754448 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619079 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131189 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529054591 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443775330 Ry :2S 001: 2S -59.370503631 Ry :2PP001: 2P* -51.072471324 Ry :2P 001: 2P -50.155068974 Ry :3S 001: 3S -6.038068944 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.158 0.000 0.000 549.158 :1S 002: 1S -860.283029235 Ry :2S 002: 2S -108.414963882 Ry :2PP002: 2P* -96.771575538 Ry :2P 002: 2P -94.084283378 Ry :3S 002: 3S -13.171695197 Ry :3PP002: 3P* -9.260641706 Ry :3P 002: 3P -8.891585706 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963538 0.000000 14883.123022 14889.086560 :RTO002: 2 39.155797 0.000000 34991.583255 35030.739053 :RTO003: 3 13.991643 0.000000 0.000000 13.991643 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488217 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001330 :DIS : CHARGE DISTANCE ( 0.0004706 for atom 1 spin 1) 0.0002760 :BIG check (qbig,qrms,qtot) 0.157D-03 0.220D-03 0.276D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.155D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.338D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.143D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 1.0224 Expected 0.0297 Next 0.0285 All 1.0264 :INFO : Bounds 0.529D-01 0.200D+00 0.351D+01 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 3.484 RED 1.022 PRED 0.030 NEXT 0.029 :INFO : DMIXM and Projections 0.529D-01 0.285D-01 :DIRP : |BROYD|= 0.360D-05 |PRATT|= 0.815D-04 ANGLE= 153.2 DEGREES :DIRB : |BROYD|= 0.139D-04 |PRATT|= 0.283D-03 ANGLE= 144.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534371 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488220 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192212 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.148 0.000 0.000 -146.148 partial forces :FOR003: 3.ATOM 16.334 0.000 0.000 -16.334 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.148 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.334 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.148000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.334000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE343:343. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.52529 *10**21 V / m**2 V20 TOT/SRF= 0.45491 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26264 0.00000 0.00000 -0.26264 0.00000 0.00000 0.00000 -0.26264 0.00000 0.00000 -0.26264 0.00000 0.00000 0.00000 0.52529 0.00000 0.00000 0.52529 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75139 *10**21 V / m**2 V20 TOT/SRF= -4.11482 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37569 0.00000 0.00000 2.37569 0.00000 0.00000 0.00000 2.37569 0.00000 0.00000 2.37569 0.00000 0.00000 0.00000 -4.75139 0.00000 0.00000 -4.75139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.314 0.000 0.000 -695.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.334 0.000 0.000 -16.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392753E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392753E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059417E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059417E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545993E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545993E-02 :DEN : DENSITY INTEGRALS = -5974.757587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67545 v5,v5c,v5x 0.00277 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504616 -3.5504616 -3.5424837 -3.5424837 -3.5410571 :EIG00006: -3.5392475 -2.9736650 -2.9732973 -2.1787232 -2.1786708 :EIG00011: -2.1781355 -2.1779809 -2.1772006 -2.1772006 -2.1770684 :EIG00016: -2.1770684 -2.1760798 -2.1760424 -0.4963247 -0.3971074 :EIG00021: -0.0042683 0.0928417 0.1388869 0.1388869 0.1747869 :EIG00026: 0.2345491 0.2345491 0.2746919 0.2941702 0.3494436 :EIG00031: 0.3573226 0.3573226 0.3963897 0.4764482 0.5779557 :EIG00036: 0.5779557 0.6146022 0.7296506 0.7630250 0.8250531 :EIG00041: 0.8250531 0.8257633 0.9270741 1.0975141 1.1368266 :EIG00046: 1.1368266 1.1624481 1.2066518 1.2195461 1.2195461 :EIG00051: 1.3338807 1.3739546 1.5010061 1.5082380 1.5082380 :EIG00056: 1.6336834 1.6336834 1.6419316 1.7082913 1.7082913 :EIG00061: 1.7564174 1.7744487 1.8146220 1.9698085 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125074 0.178388 2.00000000 :BAN00025: 25 0.140706 0.207402 2.00000000 :BAN00026: 26 0.181986 0.245637 2.00000000 :BAN00027: 27 0.209229 0.251939 2.00000000 :BAN00028: 28 0.217451 0.298388 2.00000000 :BAN00029: 29 0.223642 0.316571 2.00000000 :BAN00030: 30 0.231999 0.349444 1.95519586 :BAN00031: 31 0.288301 0.366984 1.88898785 :BAN00032: 32 0.288396 0.371015 1.86207714 :BAN00033: 33 0.323809 0.460566 0.18068025 :BAN00034: 34 0.324560 0.484715 0.11305889 :BAN00035: 35 0.404268 0.577956 0.00000000 :BAN00036: 36 0.404292 0.578086 0.00000000 :BAN00037: 37 0.614602 0.792994 0.00000000 :BAN00038: 38 0.626738 0.816521 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156632 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540621 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849287 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754447 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619078 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131189 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529057907 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443775154 Ry :2S 001: 2S -59.370503484 Ry :2PP001: 2P* -51.072471167 Ry :2P 001: 2P -50.155068818 Ry :3S 001: 3S -6.038069108 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.163 0.000 0.000 549.163 :1S 002: 1S -860.283029056 Ry :2S 002: 2S -108.414963726 Ry :2PP002: 2P* -96.771575379 Ry :2P 002: 2P -94.084283220 Ry :3S 002: 3S -13.171695064 Ry :3PP002: 3P* -9.260641574 Ry :3P 002: 3P -8.891585574 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963541 0.000000 14883.123033 14889.086573 :RTO002: 2 39.155797 0.000000 34991.583232 35030.739028 :RTO003: 3 13.991642 0.000000 0.000000 13.991642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499469 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558245 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485735 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190783 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534371 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488220 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192212 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004725 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002252 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0004725 for atom 1 spin 1) 0.0002770 :BIG check (qbig,qrms,qtot) 0.157D-03 0.220D-03 0.277D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.156D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.340D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.141D+01 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 1.0032 Expected 0.0285 Next 0.0279 All 1.0035 :INFO : Bounds 0.527D-01 0.200D+00 0.359D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 3.350 RED 1.003 PRED 0.029 NEXT 0.028 :INFO : DMIXM and Projections 0.527D-01 0.279D-01 :DIRP : |BROYD|= 0.149D-04 |PRATT|= 0.783D-04 ANGLE= 154.1 DEGREES :DIRB : |BROYD|= 0.551D-04 |PRATT|= 0.282D-03 ANGLE= 144.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534381 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552367 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.151 0.000 0.000 -146.151 partial forces :FOR003: 3.ATOM 16.334 0.000 0.000 -16.334 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.151 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.334 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.151000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.334000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE344:344. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.52525 *10**21 V / m**2 V20 TOT/SRF= 0.45488 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26263 0.00000 0.00000 -0.26263 0.00000 0.00000 0.00000 -0.26263 0.00000 0.00000 -0.26263 0.00000 0.00000 0.00000 0.52525 0.00000 0.00000 0.52525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75167 *10**21 V / m**2 V20 TOT/SRF= -4.11507 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37583 0.00000 0.00000 2.37583 0.00000 0.00000 0.00000 2.37583 0.00000 0.00000 2.37583 0.00000 0.00000 0.00000 -4.75167 0.00000 0.00000 -4.75167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.337 0.000 0.000 -695.337 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.332 0.000 0.000 -16.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4392797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059374E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059374E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546010E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6546010E-02 :DEN : DENSITY INTEGRALS = -5974.757608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46610 v5,v5c,v5x -1.36830 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67822 -0.67545 v5,v5c,v5x 0.00276 0.67822 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504623 -3.5504623 -3.5424843 -3.5424843 -3.5410579 :EIG00006: -3.5392483 -2.9736647 -2.9732970 -2.1787227 -2.1786703 :EIG00011: -2.1781350 -2.1779804 -2.1772000 -2.1772000 -2.1770678 :EIG00016: -2.1770678 -2.1760792 -2.1760418 -0.4963250 -0.3971074 :EIG00021: -0.0042683 0.0928410 0.1388862 0.1388862 0.1747860 :EIG00026: 0.2345486 0.2345486 0.2746914 0.2941694 0.3494428 :EIG00031: 0.3573221 0.3573221 0.3963890 0.4764484 0.5779557 :EIG00036: 0.5779557 0.6146021 0.7296501 0.7630248 0.8250531 :EIG00041: 0.8250531 0.8257631 0.9270742 1.0975147 1.1368265 :EIG00046: 1.1368265 1.1624481 1.2066521 1.2195462 1.2195462 :EIG00051: 1.3338809 1.3739545 1.5010061 1.5082382 1.5082382 :EIG00056: 1.6336836 1.6336836 1.6419308 1.7082910 1.7082910 :EIG00061: 1.7564174 1.7744484 1.8146221 1.9698090 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125074 0.178388 2.00000000 :BAN00025: 25 0.140705 0.207402 2.00000000 :BAN00026: 26 0.181986 0.245637 2.00000000 :BAN00027: 27 0.209228 0.251939 2.00000000 :BAN00028: 28 0.217450 0.298387 2.00000000 :BAN00029: 29 0.223641 0.316571 2.00000000 :BAN00030: 30 0.231999 0.349444 1.95519364 :BAN00031: 31 0.288300 0.366983 1.88898429 :BAN00032: 32 0.288395 0.371014 1.86207412 :BAN00033: 33 0.323808 0.460566 0.18067536 :BAN00034: 34 0.324559 0.484715 0.11305644 :BAN00035: 35 0.404268 0.577956 0.00000000 :BAN00036: 36 0.404292 0.578086 0.00000000 :BAN00037: 37 0.614602 0.792994 0.00000000 :BAN00038: 38 0.626739 0.816521 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156639 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3565 1.2654 1.2155 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.540575 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849284 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5592 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6052 0.1383 0.0584 0.2457 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754448 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619077 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131188 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529068904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443774592 Ry :2S 001: 2S -59.370503011 Ry :2PP001: 2P* -51.072470665 Ry :2P 001: 2P -50.155068318 Ry :3S 001: 3S -6.038069717 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.175 0.000 0.000 549.175 :1S 002: 1S -860.283028308 Ry :2S 002: 2S -108.414963071 Ry :2PP002: 2P* -96.771574712 Ry :2P 002: 2P -94.084282554 Ry :3S 002: 3S -13.171694503 Ry :3PP002: 3P* -9.260641015 Ry :3P 002: 3P -8.891585017 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963551 0.000000 14883.123065 14889.086616 :RTO002: 2 39.155792 0.000000 34991.583162 35030.738954 :RTO003: 3 13.991642 0.000000 0.000000 13.991642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558308 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485710 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190767 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534381 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552367 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004789 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002283 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001349 :DIS : CHARGE DISTANCE ( 0.0004789 for atom 1 spin 1) 0.0002807 :BIG check (qbig,qrms,qtot) 0.160D-03 0.223D-03 0.281D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.158D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.344D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.638D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.149D+01 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 1.0127 Expected 0.0279 Next 0.1396 All 1.0132 :INFO : Bounds 0.520D-01 0.200D+00 0.716D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 3.381 RED 1.013 PRED 0.028 NEXT 0.140 :INFO : DMIXM and Projections 0.520D-01 0.140D+00 :DIRP : |BROYD|= 0.108D-02 |PRATT|= 0.789D-04 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.407D-02 |PRATT|= 0.282D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533490 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487506 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192137 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273611 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.162 0.000 0.000 -146.162 partial forces :FOR003: 3.ATOM 16.332 0.000 0.000 -16.332 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.162 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.332 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.162000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.332000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE345:345. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52719 *10**21 V / m**2 V20 TOT/SRF= 0.45656 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26360 0.00000 0.00000 -0.26360 0.00000 0.00000 0.00000 -0.26360 0.00000 0.00000 -0.26360 0.00000 0.00000 0.00000 0.52719 0.00000 0.00000 0.52719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73194 *10**21 V / m**2 V20 TOT/SRF= -4.09798 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36597 0.00000 0.00000 2.36597 0.00000 0.00000 0.00000 2.36597 0.00000 0.00000 2.36597 0.00000 0.00000 0.00000 -4.73194 0.00000 0.00000 -4.73194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11075 *10**21 V / m**2 V20 TOT/SRF= -0.09591 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 -0.11075 0.00000 0.00000 -0.11075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.340 0.000 0.000 -693.340 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.463 0.000 0.000 -16.463 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389412E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389412E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544768E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544768E-02 :DEN : DENSITY INTEGRALS = -5974.756280 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36818 -0.60047 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504144 -3.5504144 -3.5424368 -3.5424368 -3.5409981 :EIG00006: -3.5391886 -2.9736935 -2.9733258 -2.1787561 -2.1787037 :EIG00011: -2.1781690 -2.1780144 -2.1772375 -2.1772375 -2.1771053 :EIG00016: -2.1771053 -2.1761174 -2.1760800 -0.4963007 -0.3971017 :EIG00021: -0.0042626 0.0928988 0.1389401 0.1389401 0.1748583 :EIG00026: 0.2345843 0.2345843 0.2747293 0.2942334 0.3495037 :EIG00031: 0.3573662 0.3573662 0.3964429 0.4764325 0.5779565 :EIG00036: 0.5779565 0.6146103 0.7296896 0.7630386 0.8250479 :EIG00041: 0.8250479 0.8257787 0.9270663 1.0974642 1.1368317 :EIG00046: 1.1368317 1.1624424 1.2066309 1.2195387 1.2195387 :EIG00051: 1.3338633 1.3739669 1.5010123 1.5082180 1.5082180 :EIG00056: 1.6336694 1.6336694 1.6419959 1.7083156 1.7083156 :EIG00061: 1.7564181 1.7744782 1.8146172 1.9697701 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125119 0.178405 2.00000000 :BAN00025: 25 0.140734 0.207425 2.00000000 :BAN00026: 26 0.182022 0.245682 2.00000000 :BAN00027: 27 0.209298 0.252005 2.00000000 :BAN00028: 28 0.217511 0.298453 2.00000000 :BAN00029: 29 0.223701 0.316612 2.00000000 :BAN00030: 30 0.232036 0.349504 1.95524640 :BAN00031: 31 0.288371 0.367030 1.88886002 :BAN00032: 32 0.288465 0.371063 1.86199534 :BAN00033: 33 0.323870 0.460583 0.18078513 :BAN00034: 34 0.324621 0.484719 0.11311213 :BAN00035: 35 0.404307 0.577956 0.00000000 :BAN00036: 36 0.404331 0.578087 0.00000000 :BAN00037: 37 0.614610 0.792990 0.00000000 :BAN00038: 38 0.626719 0.816542 0.00000000 :BAN00039: 39 0.691311 0.863265 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156151 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2275 0.0302 2.1446 4.3348 0.0000 1.3564 1.2653 1.2155 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1570 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.544542 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849471 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616510.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1237 1.6054 0.1383 0.0584 0.2458 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.754487 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619199 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131207 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528147832 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5741267518 = 26.1693197643 sum_i Sigma_oo(i)*n(i)/2= 81.8423243503 *n/2= 81.8773917106 :EORB -0.632568336984 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443820511 Ry :2S 001: 2S -59.370541111 Ry :2PP001: 2P* -51.072511215 Ry :2P 001: 2P -50.155108619 Ry :3S 001: 3S -6.038023093 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.091 0.000 0.000 548.091 :1S 002: 1S -860.283078662 Ry :2S 002: 2S -108.415006797 Ry :2PP002: 2P* -96.771619290 Ry :2P 002: 2P -94.084327015 Ry :3S 002: 3S -13.171732453 Ry :3PP002: 3P* -9.260678787 Ry :3P 002: 3P -8.891622659 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962741 0.000000 14883.120402 14889.083143 :RTO002: 2 39.156059 0.000000 34991.588942 35030.745002 :RTO003: 3 13.991721 0.000000 0.000000 13.991721 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503005 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553436 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487574 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191985 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533490 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487506 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192137 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000296 :DIS : CHARGE DISTANCE ( 0.0000312 for atom 1 spin 1) 0.0000249 :BIG check (qbig,qrms,qtot) 0.104D-04 0.185D-04 0.249D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88611 DISTAN 0.370D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.401D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.653D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.132D+01 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 0.1854 Expected 0.1396 Next 0.9991 All 0.1287 :INFO : Bounds 0.104D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.212 RED 0.185 PRED 0.140 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.339D-04 ANGLE= 5.1 DEGREES :DIRB : |BROYD|= 0.734D-04 |PRATT|= 0.696D-04 ANGLE= 10.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533549 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553595 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487509 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192121 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.249 0.000 0.000 -145.249 partial forces :FOR003: 3.ATOM 16.463 0.000 0.000 -16.463 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 -145.249 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.463 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 -145.249000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.463000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE346:346. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52682 *10**21 V / m**2 V20 TOT/SRF= 0.45624 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26341 0.00000 0.00000 -0.26341 0.00000 0.00000 0.00000 -0.26341 0.00000 0.00000 -0.26341 0.00000 0.00000 0.00000 0.52682 0.00000 0.00000 0.52682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73119 *10**21 V / m**2 V20 TOT/SRF= -4.09733 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36560 0.00000 0.00000 2.36560 0.00000 0.00000 0.00000 2.36560 0.00000 0.00000 2.36560 0.00000 0.00000 0.00000 -4.73119 0.00000 0.00000 -4.73119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11076 *10**21 V / m**2 V20 TOT/SRF= -0.09592 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 -0.11076 0.00000 0.00000 -0.11076 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.389 0.000 0.000 -693.389 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.459 0.000 0.000 -16.459 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389585E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389585E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062430E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062430E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544830E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544830E-02 :DEN : DENSITY INTEGRALS = -5974.756462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36818 -0.60047 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504142 -3.5504142 -3.5424366 -3.5424366 -3.5409973 :EIG00006: -3.5391878 -2.9736964 -2.9733287 -2.1787536 -2.1787012 :EIG00011: -2.1781665 -2.1780119 -2.1772351 -2.1772351 -2.1771029 :EIG00016: -2.1771029 -2.1761151 -2.1760777 -0.4963000 -0.3971009 :EIG00021: -0.0042621 0.0928990 0.1389407 0.1389407 0.1748584 :EIG00026: 0.2345849 0.2345849 0.2747299 0.2942340 0.3495038 :EIG00031: 0.3573668 0.3573668 0.3964429 0.4764331 0.5779572 :EIG00036: 0.5779572 0.6146107 0.7296898 0.7630390 0.8250482 :EIG00041: 0.8250482 0.8257792 0.9270666 1.0974642 1.1368319 :EIG00046: 1.1368319 1.1624426 1.2066314 1.2195392 1.2195392 :EIG00051: 1.3338639 1.3739676 1.5010126 1.5082185 1.5082185 :EIG00056: 1.6336696 1.6336696 1.6419959 1.7083158 1.7083158 :EIG00061: 1.7564185 1.7744782 1.8146176 1.9697700 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125120 0.178406 2.00000000 :BAN00025: 25 0.140734 0.207425 2.00000000 :BAN00026: 26 0.182023 0.245683 2.00000000 :BAN00027: 27 0.209298 0.252005 2.00000000 :BAN00028: 28 0.217511 0.298454 2.00000000 :BAN00029: 29 0.223701 0.316612 2.00000000 :BAN00030: 30 0.232037 0.349505 1.95524454 :BAN00031: 31 0.288371 0.367030 1.88885831 :BAN00032: 32 0.288465 0.371063 1.86199292 :BAN00033: 33 0.323871 0.460584 0.18078147 :BAN00034: 34 0.324621 0.484719 0.11311062 :BAN00035: 35 0.404308 0.577957 0.00000000 :BAN00036: 36 0.404331 0.578088 0.00000000 :BAN00037: 37 0.614611 0.792990 0.00000000 :BAN00038: 38 0.626720 0.816542 0.00000000 :BAN00039: 39 0.691312 0.863265 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156480 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.432718 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849384 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773921 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619147 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131001 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527172277 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443820524 Ry :2S 001: 2S -59.370540631 Ry :2PP001: 2P* -51.072510778 Ry :2P 001: 2P -50.155108179 Ry :3S 001: 3S -6.038022723 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.117 0.000 0.000 548.117 :1S 002: 1S -860.283074319 Ry :2S 002: 2S -108.415002985 Ry :2PP002: 2P* -96.771615380 Ry :2P 002: 2P -94.084323118 Ry :3S 002: 3S -13.171729955 Ry :3PP002: 3P* -9.260676305 Ry :3P 002: 3P -8.891620203 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962365 0.000000 14883.120842 14889.083207 :RTO002: 2 39.157718 0.000000 34991.588254 35030.745972 :RTO003: 3 13.991711 0.000000 0.000000 13.991711 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499219 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556716 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191466 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533549 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553595 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487509 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192121 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001007 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000602 :DIS : CHARGE DISTANCE ( 0.0006252 for atom 1 spin 1) 0.0002621 :BIG check (qbig,qrms,qtot) 0.208D-03 0.260D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88610 DISTAN 0.144D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.683D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.641D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.135D+01 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 12.3492 Expected 0.9991 Next 0.0670 All 14.8939 :INFO : Bounds 0.500D-01 0.200D+00 0.149D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 3.305 RED 12.349 PRED 0.999 NEXT 0.067 :INFO : DMIXM and Projections 0.500D-01 0.670D-01 :DIRP : |BROYD|= 0.225D-04 |PRATT|= 0.677D-04 ANGLE= 72.0 DEGREES :DIRB : |BROYD|= 0.426D-04 |PRATT|= 0.522D-03 ANGLE= 73.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533521 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553601 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487510 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192129 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.272 0.000 0.000 -145.272 partial forces :FOR003: 3.ATOM 16.459 0.000 0.000 -16.459 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.272 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.459 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.459000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE347:347. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52695 *10**21 V / m**2 V20 TOT/SRF= 0.45635 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26348 0.00000 0.00000 -0.26348 0.00000 0.00000 0.00000 -0.26348 0.00000 0.00000 -0.26348 0.00000 0.00000 0.00000 0.52695 0.00000 0.00000 0.52695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.73165 *10**21 V / m**2 V20 TOT/SRF= -4.09773 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36583 0.00000 0.00000 2.36583 0.00000 0.00000 0.00000 2.36583 0.00000 0.00000 2.36583 0.00000 0.00000 0.00000 -4.73165 0.00000 0.00000 -4.73165 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11075 *10**21 V / m**2 V20 TOT/SRF= -0.09591 -0.00683 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 0.05538 0.00000 0.00000 0.05538 0.00000 0.00000 0.00000 -0.11075 0.00000 0.00000 -0.11075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.365 0.000 0.000 -693.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.461 0.000 0.000 -16.461 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062379E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062379E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544805E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544805E-02 :DEN : DENSITY INTEGRALS = -5974.756387 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60047 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36818 -0.60047 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504143 -3.5504143 -3.5424367 -3.5424367 -3.5409975 :EIG00006: -3.5391880 -2.9736950 -2.9733273 -2.1787548 -2.1787024 :EIG00011: -2.1781677 -2.1780131 -2.1772362 -2.1772362 -2.1771040 :EIG00016: -2.1771040 -2.1761161 -2.1760787 -0.4963004 -0.3971013 :EIG00021: -0.0042624 0.0928988 0.1389404 0.1389404 0.1748583 :EIG00026: 0.2345846 0.2345846 0.2747296 0.2942338 0.3495037 :EIG00031: 0.3573665 0.3573665 0.3964429 0.4764328 0.5779569 :EIG00036: 0.5779569 0.6146105 0.7296897 0.7630388 0.8250480 :EIG00041: 0.8250480 0.8257789 0.9270665 1.0974643 1.1368318 :EIG00046: 1.1368318 1.1624425 1.2066312 1.2195390 1.2195390 :EIG00051: 1.3338637 1.3739672 1.5010125 1.5082183 1.5082183 :EIG00056: 1.6336695 1.6336695 1.6419958 1.7083157 1.7083157 :EIG00061: 1.7564183 1.7744782 1.8146174 1.9697701 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125119 0.178406 2.00000000 :BAN00025: 25 0.140734 0.207425 2.00000000 :BAN00026: 26 0.182023 0.245682 2.00000000 :BAN00027: 27 0.209298 0.252005 2.00000000 :BAN00028: 28 0.217511 0.298453 2.00000000 :BAN00029: 29 0.223701 0.316612 2.00000000 :BAN00030: 30 0.232036 0.349505 1.95524539 :BAN00031: 31 0.288371 0.367030 1.88885965 :BAN00032: 32 0.288465 0.371063 1.86199429 :BAN00033: 33 0.323870 0.460584 0.18078297 :BAN00034: 34 0.324621 0.484719 0.11311140 :BAN00035: 35 0.404308 0.577957 0.00000000 :BAN00036: 36 0.404331 0.578088 0.00000000 :BAN00037: 37 0.614611 0.792990 0.00000000 :BAN00038: 38 0.626720 0.816542 0.00000000 :BAN00039: 39 0.691311 0.863265 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.432669 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849385 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773917 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619146 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131000 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527196245 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443820126 Ry :2S 001: 2S -59.370540481 Ry :2PP001: 2P* -51.072510602 Ry :2P 001: 2P -50.155108005 Ry :3S 001: 3S -6.038022804 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.104 0.000 0.000 548.104 :1S 002: 1S -860.283076319 Ry :2S 002: 2S -108.415004745 Ry :2PP002: 2P* -96.771617185 Ry :2P 002: 2P -94.084324918 Ry :3S 002: 3S -13.171731085 Ry :3PP002: 3P* -9.260677427 Ry :3P 002: 3P -8.891621313 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962367 0.000000 14883.120634 14889.083000 :RTO002: 2 39.157729 0.000000 34991.588579 35030.746308 :RTO003: 3 13.991703 0.000000 0.000000 13.991703 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486716 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191462 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533521 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553601 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487510 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192129 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001007 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000619 :DIS : CHARGE DISTANCE ( 0.0006244 for atom 1 spin 1) 0.0002623 :BIG check (qbig,qrms,qtot) 0.208D-03 0.259D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88610 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.682D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.630D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.137D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.9968 Expected 0.0670 Next 0.0282 All 0.9984 :INFO : Bounds 0.501D-01 0.200D+00 0.354D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.411 RED 0.997 PRED 0.067 NEXT 0.028 :INFO : DMIXM and Projections 0.501D-01 0.282D-01 :DIRP : |BROYD|= 0.279D-03 |PRATT|= 0.697D-04 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.504D-03 |PRATT|= 0.522D-03 ANGLE= 102.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533892 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487502 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260326 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.261 0.000 0.000 -145.261 partial forces :FOR003: 3.ATOM 16.461 0.000 0.000 -16.461 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 -145.261 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.461 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 -145.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.461000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE348:348. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52550 *10**21 V / m**2 V20 TOT/SRF= 0.45509 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26275 0.00000 0.00000 -0.26275 0.00000 0.00000 0.00000 -0.26275 0.00000 0.00000 -0.26275 0.00000 0.00000 0.00000 0.52550 0.00000 0.00000 0.52550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72632 *10**21 V / m**2 V20 TOT/SRF= -4.09311 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36316 0.00000 0.00000 2.36316 0.00000 0.00000 0.00000 2.36316 0.00000 0.00000 2.36316 0.00000 0.00000 0.00000 -4.72632 0.00000 0.00000 -4.72632 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11079 *10**21 V / m**2 V20 TOT/SRF= -0.09595 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11079 0.00000 0.00000 -0.11079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.687 0.000 0.000 -693.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.434 0.000 0.000 -16.434 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390517E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390517E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062957E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062957E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545135E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545135E-02 :DEN : DENSITY INTEGRALS = -5974.757316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46609 v5,v5c,v5x -1.36817 -0.60046 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504135 -3.5504135 -3.5424360 -3.5424360 -3.5409958 :EIG00006: -3.5391863 -2.9737117 -2.9733440 -2.1787408 -2.1786885 :EIG00011: -2.1781539 -2.1779993 -2.1772236 -2.1772236 -2.1770914 :EIG00016: -2.1770914 -2.1761039 -2.1760665 -0.4962962 -0.3970965 :EIG00021: -0.0042595 0.0929009 0.1389431 0.1389431 0.1748594 :EIG00026: 0.2345877 0.2345877 0.2747318 0.2942361 0.3495050 :EIG00031: 0.3573689 0.3573689 0.3964433 0.4764364 0.5779607 :EIG00036: 0.5779607 0.6146127 0.7296908 0.7630410 0.8250504 :EIG00041: 0.8250504 0.8257819 0.9270675 1.0974638 1.1368331 :EIG00046: 1.1368331 1.1624437 1.2066344 1.2195418 1.2195418 :EIG00051: 1.3338671 1.3739711 1.5010144 1.5082211 1.5082211 :EIG00056: 1.6336710 1.6336710 1.6419957 1.7083175 1.7083175 :EIG00061: 1.7564205 1.7744782 1.8146198 1.9697698 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125122 0.178409 2.00000000 :BAN00025: 25 0.140737 0.207428 2.00000000 :BAN00026: 26 0.182025 0.245685 2.00000000 :BAN00027: 27 0.209299 0.252007 2.00000000 :BAN00028: 28 0.217513 0.298455 2.00000000 :BAN00029: 29 0.223703 0.316615 2.00000000 :BAN00030: 30 0.232039 0.349506 1.95524308 :BAN00031: 31 0.288373 0.367033 1.88886669 :BAN00032: 32 0.288467 0.371066 1.86199778 :BAN00033: 33 0.323872 0.460586 0.18078223 :BAN00034: 34 0.324623 0.484722 0.11311022 :BAN00035: 35 0.404309 0.577961 0.00000000 :BAN00036: 36 0.404333 0.578092 0.00000000 :BAN00037: 37 0.614613 0.792992 0.00000000 :BAN00038: 38 0.626721 0.816544 0.00000000 :BAN00039: 39 0.691312 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.432939 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773937 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526915367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443822752 Ry :2S 001: 2S -59.370540330 Ry :2PP001: 2P* -51.072510710 Ry :2P 001: 2P -50.155108093 Ry :3S 001: 3S -6.038021763 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.278 0.000 0.000 548.278 :1S 002: 1S -860.283052553 Ry :2S 002: 2S -108.414983824 Ry :2PP002: 2P* -96.771595734 Ry :2P 002: 2P -94.084303538 Ry :3S 002: 3S -13.171717444 Ry :3PP002: 3P* -9.260663880 Ry :3P 002: 3P -8.891607908 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962365 0.000000 14883.123264 14889.085629 :RTO002: 2 39.157604 0.000000 34991.584441 35030.742046 :RTO003: 3 13.991804 0.000000 0.000000 13.991804 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486573 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533892 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487502 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001029 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000462 :DIS : CHARGE DISTANCE ( 0.0006289 for atom 1 spin 1) 0.0002593 :BIG check (qbig,qrms,qtot) 0.210D-03 0.261D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88608 DISTAN 0.153D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.693D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.210D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.141D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 1.0427 Expected 0.0282 Next 0.0230 All 1.0176 :INFO : Bounds 0.493D-01 0.200D+00 0.435D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.521 RED 1.043 PRED 0.028 NEXT 0.023 :INFO : DMIXM and Projections 0.493D-01 0.230D-01 :DIRP : |BROYD|= 0.227D-04 |PRATT|= 0.755D-04 ANGLE= 108.7 DEGREES :DIRB : |BROYD|= 0.419D-04 |PRATT|= 0.523D-03 ANGLE= 88.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192034 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.409 0.000 0.000 -145.409 partial forces :FOR003: 3.ATOM 16.434 0.000 0.000 -16.434 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.409 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.434 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.434000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE349:349. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52556 *10**21 V / m**2 V20 TOT/SRF= 0.45515 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26278 0.00000 0.00000 -0.26278 0.00000 0.00000 0.00000 -0.26278 0.00000 0.00000 -0.26278 0.00000 0.00000 0.00000 0.52556 0.00000 0.00000 0.52556 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72604 *10**21 V / m**2 V20 TOT/SRF= -4.09287 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36302 0.00000 0.00000 2.36302 0.00000 0.00000 0.00000 2.36302 0.00000 0.00000 2.36302 0.00000 0.00000 0.00000 -4.72604 0.00000 0.00000 -4.72604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11079 *10**21 V / m**2 V20 TOT/SRF= -0.09595 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11079 0.00000 0.00000 -0.11079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.716 0.000 0.000 -693.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.431 0.000 0.000 -16.431 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390639E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390639E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545164E-02 :DEN : DENSITY INTEGRALS = -5974.757356 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46609 v5,v5c,v5x -1.36817 -0.60046 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504128 -3.5504128 -3.5424352 -3.5424352 -3.5409959 :EIG00006: -3.5391864 -2.9737122 -2.9733446 -2.1787407 -2.1786883 :EIG00011: -2.1781538 -2.1779992 -2.1772235 -2.1772235 -2.1770913 :EIG00016: -2.1770913 -2.1761038 -2.1760664 -0.4962961 -0.3970964 :EIG00021: -0.0042593 0.0929012 0.1389432 0.1389432 0.1748598 :EIG00026: 0.2345878 0.2345878 0.2747318 0.2942360 0.3495057 :EIG00031: 0.3573691 0.3573691 0.3964440 0.4764367 0.5779609 :EIG00036: 0.5779609 0.6146128 0.7296910 0.7630410 0.8250507 :EIG00041: 0.8250507 0.8257818 0.9270677 1.0974641 1.1368332 :EIG00046: 1.1368332 1.1624438 1.2066346 1.2195419 1.2195419 :EIG00051: 1.3338674 1.3739712 1.5010146 1.5082214 1.5082214 :EIG00056: 1.6336712 1.6336712 1.6419954 1.7083176 1.7083176 :EIG00061: 1.7564205 1.7744779 1.8146202 1.9697700 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125122 0.178409 2.00000000 :BAN00025: 25 0.140737 0.207428 2.00000000 :BAN00026: 26 0.182026 0.245685 2.00000000 :BAN00027: 27 0.209300 0.252007 2.00000000 :BAN00028: 28 0.217513 0.298455 2.00000000 :BAN00029: 29 0.223703 0.316615 2.00000000 :BAN00030: 30 0.232039 0.349506 1.95524398 :BAN00031: 31 0.288373 0.367033 1.88886394 :BAN00032: 32 0.288467 0.371066 1.86199764 :BAN00033: 33 0.323872 0.460587 0.18078387 :BAN00034: 34 0.324623 0.484723 0.11311057 :BAN00035: 35 0.404309 0.577961 0.00000000 :BAN00036: 36 0.404333 0.578092 0.00000000 :BAN00037: 37 0.614613 0.792992 0.00000000 :BAN00038: 38 0.626722 0.816544 0.00000000 :BAN00039: 39 0.691313 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.432683 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849371 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773934 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526905284 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443821406 Ry :2S 001: 2S -59.370538924 Ry :2PP001: 2P* -51.072509289 Ry :2P 001: 2P -50.155106675 Ry :3S 001: 3S -6.038021249 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.293 0.000 0.000 548.293 :1S 002: 1S -860.283052643 Ry :2S 002: 2S -108.414983899 Ry :2PP002: 2P* -96.771595815 Ry :2P 002: 2P -94.084303618 Ry :3S 002: 3S -13.171717354 Ry :3PP002: 3P* -9.260663790 Ry :3P 002: 3P -8.891607815 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962368 0.000000 14883.123502 14889.085870 :RTO002: 2 39.157605 0.000000 34991.584068 35030.741673 :RTO003: 3 13.991808 0.000000 0.000000 13.991808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499229 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191499 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192034 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006247 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001020 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000458 :DIS : CHARGE DISTANCE ( 0.0006247 for atom 1 spin 1) 0.0002575 :BIG check (qbig,qrms,qtot) 0.208D-03 0.259D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88607 DISTAN 0.153D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.693D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.607D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.145D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 1.0020 Expected 0.0230 Next 0.0167 All 0.9992 :INFO : Bounds 0.493D-01 0.200D+00 0.598D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 3.637 RED 1.002 PRED 0.023 NEXT 0.017 :INFO : DMIXM and Projections 0.493D-01 0.167D-01 :DIRP : |BROYD|= 0.371D-04 |PRATT|= 0.784D-04 ANGLE= 105.4 DEGREES :DIRB : |BROYD|= 0.769D-04 |PRATT|= 0.523D-03 ANGLE= 86.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534008 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487488 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192033 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.423 0.000 0.000 -145.423 partial forces :FOR003: 3.ATOM 16.431 0.000 0.000 -16.431 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 -145.423 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.431 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 -145.423000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.431000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE350:350. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52587 *10**21 V / m**2 V20 TOT/SRF= 0.45541 -0.00868 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26293 0.00000 0.00000 -0.26293 0.00000 0.00000 0.00000 -0.26293 0.00000 0.00000 -0.26293 0.00000 0.00000 0.00000 0.52587 0.00000 0.00000 0.52587 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72579 *10**21 V / m**2 V20 TOT/SRF= -4.09265 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36290 0.00000 0.00000 2.36290 0.00000 0.00000 0.00000 2.36290 0.00000 0.00000 2.36290 0.00000 0.00000 0.00000 -4.72579 0.00000 0.00000 -4.72579 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11079 *10**21 V / m**2 V20 TOT/SRF= -0.09595 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11079 0.00000 0.00000 -0.11079 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.744 0.000 0.000 -693.744 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.427 0.000 0.000 -16.427 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390854E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390854E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062979E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062979E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545204E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545204E-02 :DEN : DENSITY INTEGRALS = -5974.757329 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36817 -0.60046 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504111 -3.5504111 -3.5424335 -3.5424335 -3.5409965 :EIG00006: -3.5391870 -2.9737120 -2.9733443 -2.1787420 -2.1786896 :EIG00011: -2.1781551 -2.1780005 -2.1772249 -2.1772249 -2.1770927 :EIG00016: -2.1770927 -2.1761051 -2.1760678 -0.4962964 -0.3970967 :EIG00021: -0.0042590 0.0929020 0.1389430 0.1389430 0.1748610 :EIG00026: 0.2345877 0.2345877 0.2747316 0.2942356 0.3495074 :EIG00031: 0.3573692 0.3573692 0.3964457 0.4764370 0.5779611 :EIG00036: 0.5779611 0.6146126 0.7296914 0.7630408 0.8250512 :EIG00041: 0.8250512 0.8257813 0.9270678 1.0974646 1.1368332 :EIG00046: 1.1368332 1.1624438 1.2066348 1.2195421 1.2195421 :EIG00051: 1.3338677 1.3739710 1.5010150 1.5082218 1.5082218 :EIG00056: 1.6336715 1.6336715 1.6419948 1.7083178 1.7083178 :EIG00061: 1.7564203 1.7744773 1.8146209 1.9697704 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125123 0.178409 2.00000000 :BAN00025: 25 0.140737 0.207428 2.00000000 :BAN00026: 26 0.182026 0.245685 2.00000000 :BAN00027: 27 0.209301 0.252008 2.00000000 :BAN00028: 28 0.217513 0.298455 2.00000000 :BAN00029: 29 0.223704 0.316614 2.00000000 :BAN00030: 30 0.232039 0.349508 1.95524665 :BAN00031: 31 0.288373 0.367033 1.88885619 :BAN00032: 32 0.288468 0.371066 1.86199689 :BAN00033: 33 0.323872 0.460587 0.18078863 :BAN00034: 34 0.324623 0.484723 0.11311164 :BAN00035: 35 0.404310 0.577961 0.00000000 :BAN00036: 36 0.404334 0.578092 0.00000000 :BAN00037: 37 0.614613 0.792992 0.00000000 :BAN00038: 38 0.626722 0.816544 0.00000000 :BAN00039: 39 0.691313 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.431992 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773923 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526913990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443818532 Ry :2S 001: 2S -59.370536039 Ry :2PP001: 2P* -51.072506365 Ry :2P 001: 2P -50.155103755 Ry :3S 001: 3S -6.038020190 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.306 0.000 0.000 548.306 :1S 002: 1S -860.283055785 Ry :2S 002: 2S -108.414986636 Ry :2PP002: 2P* -96.771598637 Ry :2P 002: 2P -94.084306429 Ry :3S 002: 3S -13.171718769 Ry :3PP002: 3P* -9.260665193 Ry :3P 002: 3P -8.891609191 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962373 0.000000 14883.123865 14889.086238 :RTO002: 2 39.157621 0.000000 34991.583524 35030.741146 :RTO003: 3 13.991808 0.000000 0.000000 13.991808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499261 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556776 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534008 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487488 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192033 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006153 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000990 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000458 :DIS : CHARGE DISTANCE ( 0.0006153 for atom 1 spin 1) 0.0002534 :BIG check (qbig,qrms,qtot) 0.205D-03 0.255D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.154D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.691D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.596D+00 :INFO : Block 3 0.138D+01 :INFO : Block 4 0.149D+01 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 1.0025 Expected 0.0167 Next 0.0129 All 0.9980 :INFO : Bounds 0.494D-01 0.200D+00 0.774D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 3.765 RED 1.002 PRED 0.017 NEXT 0.013 :INFO : DMIXM and Projections 0.494D-01 0.129D-01 :DIRP : |BROYD|= 0.303D-04 |PRATT|= 0.819D-04 ANGLE= 118.1 DEGREES :DIRB : |BROYD|= 0.504D-04 |PRATT|= 0.524D-03 ANGLE= 123.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534054 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487477 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192036 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260328 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.438 0.000 0.000 -145.438 partial forces :FOR003: 3.ATOM 16.427 0.000 0.000 -16.427 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.438 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.427 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.438000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.427000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE351:351. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52601 *10**21 V / m**2 V20 TOT/SRF= 0.45554 -0.00867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26301 0.00000 0.00000 -0.26301 0.00000 0.00000 0.00000 -0.26301 0.00000 0.00000 -0.26301 0.00000 0.00000 0.00000 0.52601 0.00000 0.00000 0.52601 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72551 *10**21 V / m**2 V20 TOT/SRF= -4.09241 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36276 0.00000 0.00000 2.36276 0.00000 0.00000 0.00000 2.36276 0.00000 0.00000 2.36276 0.00000 0.00000 0.00000 -4.72551 0.00000 0.00000 -4.72551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11080 *10**21 V / m**2 V20 TOT/SRF= -0.09595 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11080 0.00000 0.00000 -0.11080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.715 0.000 0.000 -693.715 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.426 0.000 0.000 -16.426 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390973E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390973E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545219E-02 :DEN : DENSITY INTEGRALS = -5974.757169 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36817 -0.60046 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504112 -3.5504112 -3.5424337 -3.5424337 -3.5409979 :EIG00006: -3.5391884 -2.9737117 -2.9733440 -2.1787434 -2.1786910 :EIG00011: -2.1781566 -2.1780019 -2.1772263 -2.1772263 -2.1770941 :EIG00016: -2.1770941 -2.1761066 -2.1760692 -0.4962964 -0.3970968 :EIG00021: -0.0042591 0.0929023 0.1389427 0.1389427 0.1748613 :EIG00026: 0.2345874 0.2345874 0.2747309 0.2942347 0.3495076 :EIG00031: 0.3573688 0.3573688 0.3964458 0.4764368 0.5779605 :EIG00036: 0.5779605 0.6146126 0.7296915 0.7630403 0.8250513 :EIG00041: 0.8250513 0.8257810 0.9270677 1.0974644 1.1368333 :EIG00046: 1.1368333 1.1624435 1.2066344 1.2195419 1.2195419 :EIG00051: 1.3338675 1.3739709 1.5010151 1.5082217 1.5082217 :EIG00056: 1.6336715 1.6336715 1.6419950 1.7083179 1.7083179 :EIG00061: 1.7564199 1.7744772 1.8146209 1.9697701 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125123 0.178409 2.00000000 :BAN00025: 25 0.140737 0.207428 2.00000000 :BAN00026: 26 0.182026 0.245685 2.00000000 :BAN00027: 27 0.209301 0.252008 2.00000000 :BAN00028: 28 0.217513 0.298455 2.00000000 :BAN00029: 29 0.223704 0.316614 2.00000000 :BAN00030: 30 0.232040 0.349508 1.95524766 :BAN00031: 31 0.288373 0.367033 1.88885279 :BAN00032: 32 0.288468 0.371066 1.86199634 :BAN00033: 33 0.323872 0.460586 0.18079152 :BAN00034: 34 0.324622 0.484723 0.11311168 :BAN00035: 35 0.404309 0.577961 0.00000000 :BAN00036: 36 0.404333 0.578092 0.00000000 :BAN00037: 37 0.614613 0.792992 0.00000000 :BAN00038: 38 0.626722 0.816544 0.00000000 :BAN00039: 39 0.691312 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156487 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.431613 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773909 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526952856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443820794 Ry :2S 001: 2S -59.370537776 Ry :2PP001: 2P* -51.072508181 Ry :2P 001: 2P -50.155105564 Ry :3S 001: 3S -6.038020828 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.287 0.000 0.000 548.287 :1S 002: 1S -860.283058971 Ry :2S 002: 2S -108.414989364 Ry :2PP002: 2P* -96.771601452 Ry :2P 002: 2P -94.084309233 Ry :3S 002: 3S -13.171720285 Ry :3PP002: 3P* -9.260666696 Ry :3P 002: 3P -8.891610670 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962367 0.000000 14883.124104 14889.086471 :RTO002: 2 39.157630 0.000000 34991.583257 35030.740888 :RTO003: 3 13.991806 0.000000 0.000000 13.991806 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499233 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534054 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487477 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192036 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006195 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000460 :DIS : CHARGE DISTANCE ( 0.0006195 for atom 1 spin 1) 0.0002545 :BIG check (qbig,qrms,qtot) 0.207D-03 0.257D-03 0.255D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.156D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.695D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.148D+01 :INFO : Block 4 0.155D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 1.0082 Expected 0.0129 Next 0.0101 All 1.0061 :INFO : Bounds 0.491D-01 0.200D+00 0.992D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.903 RED 1.008 PRED 0.013 NEXT 0.010 :INFO : DMIXM and Projections 0.491D-01 0.101D-01 :DIRP : |BROYD|= 0.412D-04 |PRATT|= 0.852D-04 ANGLE= 120.7 DEGREES :DIRB : |BROYD|= 0.696D-04 |PRATT|= 0.524D-03 ANGLE= 128.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192040 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.428 0.000 0.000 -145.428 partial forces :FOR003: 3.ATOM 16.426 0.000 0.000 -16.426 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.428 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.426 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.428000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.426000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE352:352. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52623 *10**21 V / m**2 V20 TOT/SRF= 0.45573 -0.00867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26312 0.00000 0.00000 -0.26312 0.00000 0.00000 0.00000 -0.26312 0.00000 0.00000 -0.26312 0.00000 0.00000 0.00000 0.52623 0.00000 0.00000 0.52623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72514 *10**21 V / m**2 V20 TOT/SRF= -4.09209 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36257 0.00000 0.00000 2.36257 0.00000 0.00000 0.00000 2.36257 0.00000 0.00000 2.36257 0.00000 0.00000 0.00000 -4.72514 0.00000 0.00000 -4.72514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11080 *10**21 V / m**2 V20 TOT/SRF= -0.09596 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11080 0.00000 0.00000 -0.11080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.672 0.000 0.000 -693.672 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.424 0.000 0.000 -16.424 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391121E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391121E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545237E-02 :DEN : DENSITY INTEGRALS = -5974.756957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46609 v5,v5c,v5x -1.36816 -0.60046 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504116 -3.5504116 -3.5424341 -3.5424341 -3.5410000 :EIG00006: -3.5391905 -2.9737113 -2.9733436 -2.1787451 -2.1786927 :EIG00011: -2.1781583 -2.1780037 -2.1772280 -2.1772280 -2.1770958 :EIG00016: -2.1770958 -2.1761083 -2.1760709 -0.4962963 -0.3970970 :EIG00021: -0.0042591 0.0929028 0.1389422 0.1389422 0.1748617 :EIG00026: 0.2345871 0.2345871 0.2747297 0.2942335 0.3495077 :EIG00031: 0.3573682 0.3573682 0.3964457 0.4764364 0.5779597 :EIG00036: 0.5779597 0.6146125 0.7296916 0.7630397 0.8250514 :EIG00041: 0.8250514 0.8257805 0.9270674 1.0974640 1.1368334 :EIG00046: 1.1368334 1.1624430 1.2066339 1.2195417 1.2195417 :EIG00051: 1.3338672 1.3739709 1.5010152 1.5082215 1.5082215 :EIG00056: 1.6336714 1.6336714 1.6419954 1.7083180 1.7083180 :EIG00061: 1.7564194 1.7744770 1.8146209 1.9697697 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125123 0.178409 2.00000000 :BAN00025: 25 0.140736 0.207427 2.00000000 :BAN00026: 26 0.182025 0.245685 2.00000000 :BAN00027: 27 0.209301 0.252008 2.00000000 :BAN00028: 28 0.217513 0.298453 2.00000000 :BAN00029: 29 0.223704 0.316613 2.00000000 :BAN00030: 30 0.232040 0.349508 1.95524894 :BAN00031: 31 0.288372 0.367032 1.88884831 :BAN00032: 32 0.288467 0.371065 1.86199564 :BAN00033: 33 0.323871 0.460586 0.18079548 :BAN00034: 34 0.324621 0.484723 0.11311163 :BAN00035: 35 0.404309 0.577960 0.00000000 :BAN00036: 36 0.404332 0.578091 0.00000000 :BAN00037: 37 0.614612 0.792992 0.00000000 :BAN00038: 38 0.626721 0.816544 0.00000000 :BAN00039: 39 0.691312 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.431087 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773892 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527005025 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443824227 Ry :2S 001: 2S -59.370540528 Ry :2PP001: 2P* -51.072511041 Ry :2P 001: 2P -50.155108415 Ry :3S 001: 3S -6.038021898 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.260 0.000 0.000 548.260 :1S 002: 1S -860.283062783 Ry :2S 002: 2S -108.414992622 Ry :2PP002: 2P* -96.771604814 Ry :2P 002: 2P -94.084312581 Ry :3S 002: 3S -13.171722118 Ry :3PP002: 3P* -9.260668513 Ry :3P 002: 3P -8.891612459 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962359 0.000000 14883.124401 14889.086759 :RTO002: 2 39.157640 0.000000 34991.582933 35030.740573 :RTO003: 3 13.991803 0.000000 0.000000 13.991803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499186 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192040 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0006268 for atom 1 spin 1) 0.0002568 :BIG check (qbig,qrms,qtot) 0.209D-03 0.260D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.158D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.702D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.161D+01 :INFO : Block 4 0.161D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 1.0121 Expected 0.0101 Next 0.0100 All 1.0096 :INFO : Bounds 0.486D-01 0.200D+00 0.100D+02 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 1.012 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.486D-01 0.995D-02 :DIRP : |BROYD|= 0.236D-05 |PRATT|= 0.890D-04 ANGLE= 138.4 DEGREES :DIRB : |BROYD|= 0.672D-05 |PRATT|= 0.525D-03 ANGLE= 146.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534112 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487463 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192041 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.412 0.000 0.000 -145.412 partial forces :FOR003: 3.ATOM 16.424 0.000 0.000 -16.424 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.412 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.424 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.412000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.424000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE353:353. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52628 *10**21 V / m**2 V20 TOT/SRF= 0.45578 -0.00867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26314 0.00000 0.00000 -0.26314 0.00000 0.00000 0.00000 -0.26314 0.00000 0.00000 -0.26314 0.00000 0.00000 0.00000 0.52628 0.00000 0.00000 0.52628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72512 *10**21 V / m**2 V20 TOT/SRF= -4.09207 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36256 0.00000 0.00000 2.36256 0.00000 0.00000 0.00000 2.36256 0.00000 0.00000 2.36256 0.00000 0.00000 0.00000 -4.72512 0.00000 0.00000 -4.72512 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11080 *10**21 V / m**2 V20 TOT/SRF= -0.09596 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11080 0.00000 0.00000 -0.11080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.669 0.000 0.000 -693.669 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.425 0.000 0.000 -16.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062998E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062998E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545237E-02 :DEN : DENSITY INTEGRALS = -5974.756955 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46609 v5,v5c,v5x -1.36816 -0.60046 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504116 -3.5504116 -3.5424341 -3.5424341 -3.5410002 :EIG00006: -3.5391907 -2.9737112 -2.9733435 -2.1787451 -2.1786927 :EIG00011: -2.1781582 -2.1780036 -2.1772280 -2.1772280 -2.1770958 :EIG00016: -2.1770958 -2.1761083 -2.1760709 -0.4962963 -0.3970970 :EIG00021: -0.0042591 0.0929029 0.1389422 0.1389422 0.1748617 :EIG00026: 0.2345871 0.2345871 0.2747296 0.2942333 0.3495078 :EIG00031: 0.3573681 0.3573681 0.3964458 0.4764364 0.5779597 :EIG00036: 0.5779597 0.6146125 0.7296916 0.7630396 0.8250514 :EIG00041: 0.8250514 0.8257804 0.9270674 1.0974640 1.1368334 :EIG00046: 1.1368334 1.1624430 1.2066339 1.2195417 1.2195417 :EIG00051: 1.3338672 1.3739709 1.5010152 1.5082215 1.5082215 :EIG00056: 1.6336714 1.6336714 1.6419954 1.7083180 1.7083180 :EIG00061: 1.7564193 1.7744770 1.8146209 1.9697697 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125123 0.178409 2.00000000 :BAN00025: 25 0.140736 0.207427 2.00000000 :BAN00026: 26 0.182025 0.245684 2.00000000 :BAN00027: 27 0.209301 0.252008 2.00000000 :BAN00028: 28 0.217512 0.298453 2.00000000 :BAN00029: 29 0.223704 0.316613 2.00000000 :BAN00030: 30 0.232040 0.349509 1.95524913 :BAN00031: 31 0.288372 0.367032 1.88884766 :BAN00032: 32 0.288467 0.371065 1.86199557 :BAN00033: 33 0.323871 0.460586 0.18079599 :BAN00034: 34 0.324621 0.484723 0.11311164 :BAN00035: 35 0.404309 0.577960 0.00000000 :BAN00036: 36 0.404332 0.578091 0.00000000 :BAN00037: 37 0.614612 0.792992 0.00000000 :BAN00038: 38 0.626721 0.816544 0.00000000 :BAN00039: 39 0.691312 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.431012 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773888 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619149 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527006039 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443824354 Ry :2S 001: 2S -59.370540674 Ry :2PP001: 2P* -51.072511187 Ry :2P 001: 2P -50.155108560 Ry :3S 001: 3S -6.038021982 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.259 0.000 0.000 548.259 :1S 002: 1S -860.283062712 Ry :2S 002: 2S -108.414992562 Ry :2PP002: 2P* -96.771604751 Ry :2P 002: 2P -94.084312518 Ry :3S 002: 3S -13.171722102 Ry :3PP002: 3P* -9.260668497 Ry :3P 002: 3P -8.891612444 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962358 0.000000 14883.124403 14889.086762 :RTO002: 2 39.157639 0.000000 34991.582927 35030.740566 :RTO003: 3 13.991802 0.000000 0.000000 13.991802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499182 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556817 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486598 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191492 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534112 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487463 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192041 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006274 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000974 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000463 :DIS : CHARGE DISTANCE ( 0.0006274 for atom 1 spin 1) 0.0002570 :BIG check (qbig,qrms,qtot) 0.209D-03 0.260D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.159D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.703D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.181D+01 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 1.0011 Expected 0.0100 Next 0.0099 All 1.0011 :INFO : Bounds 0.486D-01 0.200D+00 0.101D+02 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.228 RED 1.001 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.486D-01 0.989D-02 :DIRP : |BROYD|= 0.693D-05 |PRATT|= 0.928D-04 ANGLE= 135.9 DEGREES :DIRB : |BROYD|= 0.221D-04 |PRATT|= 0.525D-03 ANGLE= 138.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534110 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553444 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487459 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192042 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.410 0.000 0.000 -145.410 partial forces :FOR003: 3.ATOM 16.425 0.000 0.000 -16.425 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 -145.410 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.425 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 -145.410000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.425000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE354:354. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.52636 *10**21 V / m**2 V20 TOT/SRF= 0.45584 -0.00867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26318 0.00000 0.00000 -0.26318 0.00000 0.00000 0.00000 -0.26318 0.00000 0.00000 -0.26318 0.00000 0.00000 0.00000 0.52636 0.00000 0.00000 0.52636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72502 *10**21 V / m**2 V20 TOT/SRF= -4.09199 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36251 0.00000 0.00000 2.36251 0.00000 0.00000 0.00000 2.36251 0.00000 0.00000 2.36251 0.00000 0.00000 0.00000 -4.72502 0.00000 0.00000 -4.72502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11081 *10**21 V / m**2 V20 TOT/SRF= -0.09596 -0.00684 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 0.05540 0.00000 0.00000 0.05540 0.00000 0.00000 0.00000 -0.11081 0.00000 0.00000 -0.11081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.660 0.000 0.000 -693.660 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.425 0.000 0.000 -16.425 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391120E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391120E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063011E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4063011E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545230E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545230E-02 :DEN : DENSITY INTEGRALS = -5974.756937 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54068 -0.60046 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54068 -0.46609 v5,v5c,v5x -1.36816 -0.60046 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504116 -3.5504116 -3.5424340 -3.5424340 -3.5410004 :EIG00006: -3.5391909 -2.9737112 -2.9733435 -2.1787453 -2.1786929 :EIG00011: -2.1781584 -2.1780038 -2.1772282 -2.1772282 -2.1770960 :EIG00016: -2.1770960 -2.1761085 -2.1760711 -0.4962962 -0.3970970 :EIG00021: -0.0042591 0.0929031 0.1389422 0.1389422 0.1748620 :EIG00026: 0.2345871 0.2345871 0.2747295 0.2942333 0.3495080 :EIG00031: 0.3573681 0.3573681 0.3964459 0.4764363 0.5779596 :EIG00036: 0.5779596 0.6146125 0.7296917 0.7630396 0.8250514 :EIG00041: 0.8250514 0.8257804 0.9270674 1.0974638 1.1368334 :EIG00046: 1.1368334 1.1624429 1.2066337 1.2195416 1.2195416 :EIG00051: 1.3338671 1.3739709 1.5010153 1.5082214 1.5082214 :EIG00056: 1.6336713 1.6336713 1.6419957 1.7083181 1.7083181 :EIG00061: 1.7564192 1.7744770 1.8146208 1.9697695 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125123 0.178409 2.00000000 :BAN00025: 25 0.140736 0.207427 2.00000000 :BAN00026: 26 0.182026 0.245685 2.00000000 :BAN00027: 27 0.209301 0.252008 2.00000000 :BAN00028: 28 0.217513 0.298453 2.00000000 :BAN00029: 29 0.223704 0.316613 2.00000000 :BAN00030: 30 0.232040 0.349509 1.95524946 :BAN00031: 31 0.288372 0.367032 1.88884662 :BAN00032: 32 0.288467 0.371065 1.86199526 :BAN00033: 33 0.323871 0.460586 0.18079689 :BAN00034: 34 0.324621 0.484723 0.11311178 :BAN00035: 35 0.404308 0.577960 0.00000000 :BAN00036: 36 0.404332 0.578091 0.00000000 :BAN00037: 37 0.614613 0.792992 0.00000000 :BAN00038: 38 0.626721 0.816544 0.00000000 :BAN00039: 39 0.691312 0.863266 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3348 0.0000 1.3565 1.2626 1.2157 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4508 6.0658 -3.5045 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1573 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.430937 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849373 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0571 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2458 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.773886 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619150 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131005 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527007384 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443824828 Ry :2S 001: 2S -59.370541142 Ry :2PP001: 2P* -51.072511663 Ry :2P 001: 2P -50.155109036 Ry :3S 001: 3S -6.038022024 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.254 0.000 0.000 548.254 :1S 002: 1S -860.283062927 Ry :2S 002: 2S -108.414992749 Ry :2PP002: 2P* -96.771604942 Ry :2P 002: 2P -94.084312708 Ry :3S 002: 3S -13.171722276 Ry :3PP002: 3P* -9.260668671 Ry :3P 002: 3P -8.891612617 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962355 0.000000 14883.124396 14889.086751 :RTO002: 2 39.157640 0.000000 34991.582946 35030.740586 :RTO003: 3 13.991802 0.000000 0.000000 13.991802 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499185 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556808 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191495 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534110 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553444 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487459 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192042 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000969 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000461 :DIS : CHARGE DISTANCE ( 0.0006289 for atom 1 spin 1) 0.0002573 :BIG check (qbig,qrms,qtot) 0.210D-03 0.260D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88603 DISTAN 0.159D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.704D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.537D+00 :INFO : Block 3 0.205D+01 :INFO : Block 4 0.264D+01 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 1.0027 Expected 0.0099 Next 0.2323 All 1.0022 :INFO : Bounds 0.485D-01 0.200D+00 0.430D+00 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.906 RED 1.003 PRED 0.010 NEXT 0.232 :INFO : DMIXM and Projections 0.485D-01 0.232D+00 :DIRP : |BROYD|= 0.256D-02 |PRATT|= 0.108D-03 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.627D-02 |PRATT|= 0.528D-03 ANGLE= 33.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532858 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554383 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487749 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191439 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.406 0.000 0.000 -145.406 partial forces :FOR003: 3.ATOM 16.425 0.000 0.000 -16.425 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 -145.406 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.425 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 -145.406000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.425000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE355:355. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.48305 *10**21 V / m**2 V20 TOT/SRF= 0.41833 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24152 0.00000 0.00000 -0.24152 0.00000 0.00000 0.00000 -0.24152 0.00000 0.00000 -0.24152 0.00000 0.00000 0.00000 0.48305 0.00000 0.00000 0.48305 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74758 *10**21 V / m**2 V20 TOT/SRF= -4.11152 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37379 0.00000 0.00000 2.37379 0.00000 0.00000 0.00000 2.37379 0.00000 0.00000 2.37379 0.00000 0.00000 0.00000 -4.74758 0.00000 0.00000 -4.74758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.733 0.000 0.000 -695.733 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.387 0.000 0.000 -16.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386040E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386040E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060491E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060491E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545411E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545411E-02 :DEN : DENSITY INTEGRALS = -5974.759648 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36836 -0.60068 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67543 v5,v5c,v5x 0.00277 0.67820 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504102 -3.5504102 -3.5424318 -3.5424318 -3.5408002 :EIG00006: -3.5389902 -2.9737615 -2.9733939 -2.1787577 -2.1787053 :EIG00011: -2.1781711 -2.1780165 -2.1772391 -2.1772391 -2.1771069 :EIG00016: -2.1771069 -2.1761189 -2.1760815 -0.4963108 -0.3970965 :EIG00021: -0.0042559 0.0928504 0.1389869 0.1389869 0.1748135 :EIG00026: 0.2346131 0.2346131 0.2748357 0.2943501 0.3494646 :EIG00031: 0.3574250 0.3574250 0.3964184 0.4764518 0.5780161 :EIG00036: 0.5780161 0.6146074 0.7296647 0.7630921 0.8250434 :EIG00041: 0.8250434 0.8258218 0.9270844 1.0974918 1.1368311 :EIG00046: 1.1368311 1.1624780 1.2066551 1.2195516 1.2195516 :EIG00051: 1.3338865 1.3739729 1.5009913 1.5082330 1.5082330 :EIG00056: 1.6336806 1.6336806 1.6419646 1.7083158 1.7083158 :EIG00061: 1.7564649 1.7744930 1.8146278 1.9697960 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178416 2.00000000 :BAN00025: 25 0.140771 0.207483 2.00000000 :BAN00026: 26 0.182032 0.245716 2.00000000 :BAN00027: 27 0.209270 0.252010 2.00000000 :BAN00028: 28 0.217559 0.298558 2.00000000 :BAN00029: 29 0.223730 0.316699 2.00000000 :BAN00030: 30 0.232017 0.349465 1.95509369 :BAN00031: 31 0.288420 0.367079 1.88939601 :BAN00032: 32 0.288494 0.371108 1.86205239 :BAN00033: 33 0.323963 0.460630 0.18035971 :BAN00034: 34 0.324713 0.484731 0.11309821 :BAN00035: 35 0.404371 0.578016 0.00000000 :BAN00036: 36 0.404395 0.578146 0.00000000 :BAN00037: 37 0.614607 0.793006 0.00000000 :BAN00038: 38 0.626750 0.816535 0.00000000 :BAN00039: 39 0.691352 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156239 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1446 4.3349 0.0000 1.3561 1.2633 1.2159 2.3921 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1357 6.1570 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.492769 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849450 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.775672 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619160 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1603 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131037 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526135323 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5559499355 = 26.166685407 sum_i Sigma_oo(i)*n(i)/2= 81.8260518784 *n/2= 81.7757940076 :EORB -0.62030569174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443695261 Ry :2S 001: 2S -59.370397566 Ry :2PP001: 2P* -51.072368381 Ry :2P 001: 2P -50.154965741 Ry :3S 001: 3S -6.037947275 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.442 0.000 0.000 549.442 :1S 002: 1S -860.283118817 Ry :2S 002: 2S -108.415040981 Ry :2PP002: 2P* -96.771655126 Ry :2P 002: 2P -94.084362639 Ry :3S 002: 3S -13.171735216 Ry :3PP002: 3P* -9.260681342 Ry :3P 002: 3P -8.891624631 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962830 0.000000 14883.121575 14889.084405 :RTO002: 2 39.158052 0.000000 34991.588256 35030.746307 :RTO003: 3 13.992150 0.000000 0.000000 13.992150 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554307 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487367 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532858 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554383 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487749 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191439 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000923 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000820 :DIS : CHARGE DISTANCE ( 0.0000926 for atom 1 spin 1) 0.0000890 :BIG check (qbig,qrms,qtot) 0.309D-04 0.630D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88666 DISTAN 0.959D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.126D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.169D+01 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.4449 Expected 0.2323 Next 0.9978 All 0.2072 :INFO : Bounds 0.969D-01 0.200D+00 0.100D+00 0.969D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 0.445 PRED 0.232 NEXT 0.998 :INFO : DMIXM and Projections 0.969D-01 0.998D+00 :DIRP : |BROYD|= 0.930D-04 |PRATT|= 0.115D-03 ANGLE= 11.8 DEGREES :DIRB : |BROYD|= 0.223D-03 |PRATT|= 0.218D-03 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532888 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554389 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191451 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.260273 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.291 0.000 0.000 -146.291 partial forces :FOR003: 3.ATOM 16.387 0.000 0.000 -16.387 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 -146.291 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.387 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 -146.291000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.387000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE356:356. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.48154 *10**21 V / m**2 V20 TOT/SRF= 0.41702 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24077 0.00000 0.00000 -0.24077 0.00000 0.00000 0.00000 -0.24077 0.00000 0.00000 -0.24077 0.00000 0.00000 0.00000 0.48154 0.00000 0.00000 0.48154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74783 *10**21 V / m**2 V20 TOT/SRF= -4.11174 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37392 0.00000 0.00000 2.37392 0.00000 0.00000 0.00000 2.37392 0.00000 0.00000 2.37392 0.00000 0.00000 0.00000 -4.74783 0.00000 0.00000 -4.74783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.591 0.000 0.000 -695.591 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.385 0.000 0.000 -16.385 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386155E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386155E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060287E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060287E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545364E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545364E-02 :DEN : DENSITY INTEGRALS = -5974.760108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60068 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36835 -0.60068 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67543 v5,v5c,v5x 0.00277 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504111 -3.5504111 -3.5424327 -3.5424327 -3.5407946 :EIG00006: -3.5389847 -2.9737524 -2.9733848 -2.1787537 -2.1787013 :EIG00011: -2.1781671 -2.1780125 -2.1772349 -2.1772349 -2.1771027 :EIG00016: -2.1771027 -2.1761147 -2.1760773 -0.4963113 -0.3970970 :EIG00021: -0.0042564 0.0928492 0.1389881 0.1389881 0.1748121 :EIG00026: 0.2346136 0.2346136 0.2748382 0.2943533 0.3494629 :EIG00031: 0.3574263 0.3574263 0.3964168 0.4764509 0.5780165 :EIG00036: 0.5780165 0.6146071 0.7296640 0.7630925 0.8250427 :EIG00041: 0.8250427 0.8258220 0.9270844 1.0974913 1.1368311 :EIG00046: 1.1368311 1.1624775 1.2066540 1.2195512 1.2195512 :EIG00051: 1.3338858 1.3739724 1.5009905 1.5082324 1.5082324 :EIG00056: 1.6336799 1.6336799 1.6419648 1.7083158 1.7083158 :EIG00061: 1.7564648 1.7744938 1.8146271 1.9697954 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125088 0.178416 2.00000000 :BAN00025: 25 0.140771 0.207483 2.00000000 :BAN00026: 26 0.182032 0.245717 2.00000000 :BAN00027: 27 0.209269 0.252010 2.00000000 :BAN00028: 28 0.217560 0.298561 2.00000000 :BAN00029: 29 0.223732 0.316702 2.00000000 :BAN00030: 30 0.232016 0.349464 1.95508946 :BAN00031: 31 0.288422 0.367080 1.88941148 :BAN00032: 32 0.288495 0.371109 1.86205238 :BAN00033: 33 0.323965 0.460630 0.18034863 :BAN00034: 34 0.324716 0.484730 0.11309805 :BAN00035: 35 0.404372 0.578016 0.00000000 :BAN00036: 36 0.404396 0.578146 0.00000000 :BAN00037: 37 0.614607 0.793006 0.00000000 :BAN00038: 38 0.626749 0.816534 0.00000000 :BAN00039: 39 0.691352 0.863257 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2282 0.0302 2.1446 4.3349 0.0000 1.3568 1.2646 1.2164 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1355 6.1577 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.547092 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5593 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6050 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.784342 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619052 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131070 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527365567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443697067 Ry :2S 001: 2S -59.370397914 Ry :2PP001: 2P* -51.072368948 Ry :2P 001: 2P -50.154966290 Ry :3S 001: 3S -6.037945966 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.353 0.000 0.000 549.353 :1S 002: 1S -860.283104205 Ry :2S 002: 2S -108.415028673 Ry :2PP002: 2P* -96.771642330 Ry :2P 002: 2P -94.084349907 Ry :3S 002: 3S -13.171730648 Ry :3PP002: 3P* -9.260676845 Ry :3P 002: 3P -8.891620280 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962213 0.000000 14883.121648 14889.083861 :RTO002: 2 39.156373 0.000000 34991.587786 35030.744160 :RTO003: 3 13.992070 0.000000 0.000000 13.992070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560862 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190520 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532888 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554389 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191451 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004643 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003518 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001184 :DIS : CHARGE DISTANCE ( 0.0004643 for atom 1 spin 1) 0.0003115 :BIG check (qbig,qrms,qtot) 0.155D-03 0.243D-03 0.311D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88660 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.437D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.582D+00 :INFO : Block 3 0.143D+01 :INFO : Block 4 0.161D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 2.7356 Expected 0.9978 Next 0.3177 All 3.0988 :INFO : Bounds 0.485D-01 0.200D+00 0.315D+00 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 4.208 RED 2.736 PRED 0.998 NEXT 0.318 :INFO : DMIXM and Projections 0.485D-01 0.318D+00 :DIRP : |BROYD|= 0.337D-04 |PRATT|= 0.957D-04 ANGLE= 104.6 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.335D-03 ANGLE= 67.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532873 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554398 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191447 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277710 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.238 0.000 0.000 -146.238 partial forces :FOR003: 3.ATOM 16.385 0.000 0.000 -16.385 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.238 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.385 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.238000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.385000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE357:357. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.48271 *10**21 V / m**2 V20 TOT/SRF= 0.41804 -0.00895 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24136 0.00000 0.00000 -0.24136 0.00000 0.00000 0.00000 -0.24136 0.00000 0.00000 -0.24136 0.00000 0.00000 0.00000 0.48271 0.00000 0.00000 0.48271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74752 *10**21 V / m**2 V20 TOT/SRF= -4.11148 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37376 0.00000 0.00000 2.37376 0.00000 0.00000 0.00000 2.37376 0.00000 0.00000 2.37376 0.00000 0.00000 0.00000 -4.74752 0.00000 0.00000 -4.74752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11043 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11043 0.00000 0.00000 -0.11043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.618 0.000 0.000 -695.618 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.387 0.000 0.000 -16.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386161E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386161E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060403E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060403E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545389E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545389E-02 :DEN : DENSITY INTEGRALS = -5974.759995 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36835 -0.60067 -0.76768 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00277 0.67819 -0.67543 v5,v5c,v5x 0.00277 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504077 -3.5504077 -3.5424292 -3.5424292 -3.5407964 :EIG00006: -3.5389864 -2.9737569 -2.9733893 -2.1787560 -2.1787036 :EIG00011: -2.1781694 -2.1780148 -2.1772372 -2.1772372 -2.1771051 :EIG00016: -2.1771051 -2.1761170 -2.1760796 -0.4963108 -0.3970968 :EIG00021: -0.0042559 0.0928519 0.1389887 0.1389887 0.1748158 :EIG00026: 0.2346141 0.2346141 0.2748377 0.2943528 0.3494670 :EIG00031: 0.3574269 0.3574269 0.3964207 0.4764512 0.5780165 :EIG00036: 0.5780165 0.6146073 0.7296658 0.7630923 0.8250432 :EIG00041: 0.8250432 0.8258216 0.9270843 1.0974908 1.1368311 :EIG00046: 1.1368311 1.1624775 1.2066541 1.2195513 1.2195513 :EIG00051: 1.3338859 1.3739726 1.5009913 1.5082326 1.5082326 :EIG00056: 1.6336801 1.6336801 1.6419658 1.7083164 1.7083164 :EIG00061: 1.7564644 1.7744936 1.8146279 1.9697951 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125090 0.178416 2.00000000 :BAN00025: 25 0.140771 0.207484 2.00000000 :BAN00026: 26 0.182033 0.245717 2.00000000 :BAN00027: 27 0.209272 0.252012 2.00000000 :BAN00028: 28 0.217561 0.298561 2.00000000 :BAN00029: 29 0.223733 0.316701 2.00000000 :BAN00030: 30 0.232018 0.349468 1.95509502 :BAN00031: 31 0.288423 0.367081 1.88939036 :BAN00032: 32 0.288497 0.371110 1.86204823 :BAN00033: 33 0.323966 0.460631 0.18036027 :BAN00034: 34 0.324716 0.484731 0.11310003 :BAN00035: 35 0.404373 0.578016 0.00000000 :BAN00036: 36 0.404397 0.578146 0.00000000 :BAN00037: 37 0.614607 0.793006 0.00000000 :BAN00038: 38 0.626749 0.816535 0.00000000 :BAN00039: 39 0.691352 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156885 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2281 0.0302 2.1446 4.3349 0.0000 1.3568 1.2646 1.2164 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1355 6.1577 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.545516 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5593 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6050 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.784326 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619054 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131070 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527379769 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443693563 Ry :2S 001: 2S -59.370395302 Ry :2PP001: 2P* -51.072366208 Ry :2P 001: 2P -50.154963561 Ry :3S 001: 3S -6.037944260 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.372 0.000 0.000 549.372 :1S 002: 1S -860.283110946 Ry :2S 002: 2S -108.415034409 Ry :2PP002: 2P* -96.771648274 Ry :2P 002: 2P -94.084355824 Ry :3S 002: 3S -13.171733178 Ry :3PP002: 3P* -9.260679343 Ry :3P 002: 3P -8.891622717 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962203 0.000000 14883.121634 14889.083837 :RTO002: 2 39.156378 0.000000 34991.587932 35030.744310 :RTO003: 3 13.992097 0.000000 0.000000 13.992097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498102 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560766 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484137 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190542 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532873 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554398 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191447 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004587 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001205 :DIS : CHARGE DISTANCE ( 0.0004587 for atom 1 spin 1) 0.0003102 :BIG check (qbig,qrms,qtot) 0.153D-03 0.241D-03 0.310D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88662 DISTAN 0.164D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.429D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.596D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.153D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.9905 Expected 0.3177 Next 0.1700 All 0.9838 :INFO : Bounds 0.493D-01 0.200D+00 0.588D+00 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.086 RED 0.990 PRED 0.318 NEXT 0.170 :INFO : DMIXM and Projections 0.493D-01 0.170D+00 :DIRP : |BROYD|= 0.391D-03 |PRATT|= 0.943D-04 ANGLE= 67.3 DEGREES :DIRB : |BROYD|= 0.134D-02 |PRATT|= 0.334D-03 ANGLE= 112.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554220 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277708 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.246 0.000 0.000 -146.246 partial forces :FOR003: 3.ATOM 16.387 0.000 0.000 -16.387 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 -146.246 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.387 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 -146.246000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.387000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE358:358. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.47151 *10**21 V / m**2 V20 TOT/SRF= 0.40834 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23576 0.00000 0.00000 -0.23576 0.00000 0.00000 0.00000 -0.23576 0.00000 0.00000 -0.23576 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 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74969 *10**21 V / m**2 V20 TOT/SRF= -4.11335 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37484 0.00000 0.00000 2.37484 0.00000 0.00000 0.00000 2.37484 0.00000 0.00000 2.37484 0.00000 0.00000 0.00000 -4.74969 0.00000 0.00000 -4.74969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.353 0.000 0.000 -695.353 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.352 0.000 0.000 -16.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386521E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386521E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059259E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059259E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545210E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545210E-02 :DEN : DENSITY INTEGRALS = -5974.760646 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60072 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54078 -0.46610 v5,v5c,v5x -1.36838 -0.60072 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504450 -3.5504450 -3.5424666 -3.5424666 -3.5407857 :EIG00006: -3.5389757 -2.9737100 -2.9733424 -2.1787363 -2.1786839 :EIG00011: -2.1781499 -2.1779953 -2.1772171 -2.1772171 -2.1770849 :EIG00016: -2.1770849 -2.1760966 -2.1760593 -0.4963167 -0.3970994 :EIG00021: -0.0042616 0.0928237 0.1389803 0.1389803 0.1747766 :EIG00026: 0.2346072 0.2346072 0.2748388 0.2943524 0.3494241 :EIG00031: 0.3574187 0.3574187 0.3963788 0.4764480 0.5780149 :EIG00036: 0.5780149 0.6146046 0.7296470 0.7630927 0.8250385 :EIG00041: 0.8250385 0.8258243 0.9270845 1.0974970 1.1368306 :EIG00046: 1.1368306 1.1624769 1.2066528 1.2195506 1.2195506 :EIG00051: 1.3338852 1.3739704 1.5009831 1.5082315 1.5082315 :EIG00056: 1.6336791 1.6336791 1.6419543 1.7083097 1.7083097 :EIG00061: 1.7564672 1.7744945 1.8146199 1.9697990 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125070 0.178410 2.00000000 :BAN00025: 25 0.140766 0.207478 2.00000000 :BAN00026: 26 0.182020 0.245709 2.00000000 :BAN00027: 27 0.209239 0.251984 2.00000000 :BAN00028: 28 0.217547 0.298556 2.00000000 :BAN00029: 29 0.223721 0.316700 2.00000000 :BAN00030: 30 0.232004 0.349425 1.95503468 :BAN00031: 31 0.288405 0.367072 1.88957984 :BAN00032: 32 0.288474 0.371100 1.86207760 :BAN00033: 33 0.323956 0.460623 0.18023593 :BAN00034: 34 0.324706 0.484722 0.11307194 :BAN00035: 35 0.404359 0.578015 0.00000000 :BAN00036: 36 0.404383 0.578144 0.00000000 :BAN00037: 37 0.614605 0.793004 0.00000000 :BAN00038: 38 0.626750 0.816525 0.00000000 :BAN00039: 39 0.691352 0.863251 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3568 1.2648 1.2165 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1578 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.560014 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5593 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6050 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.784453 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619027 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527402882 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443732996 Ry :2S 001: 2S -59.370425275 Ry :2PP001: 2P* -51.072397502 Ry :2P 001: 2P -50.154994741 Ry :3S 001: 3S -6.037965436 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.173 0.000 0.000 549.173 :1S 002: 1S -860.283052817 Ry :2S 002: 2S -108.414984861 Ry :2PP002: 2P* -96.771596948 Ry :2P 002: 2P -94.084304734 Ry :3S 002: 3S -13.171711396 Ry :3PP002: 3P* -9.260657836 Ry :3P 002: 3P -8.891601742 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962318 0.000000 14883.122570 14889.084888 :RTO002: 2 39.156341 0.000000 34991.585438 35030.741779 :RTO003: 3 13.991818 0.000000 0.000000 13.991818 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497151 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1561968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554220 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005400 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001190 :DIS : CHARGE DISTANCE ( 0.0005400 for atom 1 spin 1) 0.0003424 :BIG check (qbig,qrms,qtot) 0.180D-03 0.271D-03 0.342D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88639 DISTAN 0.167D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.527D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.605D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.152D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 1.1267 Expected 0.1700 Next 0.1436 All 1.2131 :INFO : Bounds 0.406D-01 0.200D+00 0.696D+00 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 4.020 RED 1.127 PRED 0.170 NEXT 0.144 :INFO : DMIXM and Projections 0.406D-01 0.144D+00 :DIRP : |BROYD|= 0.473D-04 |PRATT|= 0.776D-04 ANGLE= 119.7 DEGREES :DIRB : |BROYD|= 0.239D-03 |PRATT|= 0.333D-03 ANGLE= 138.3 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487711 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191487 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.180 0.000 0.000 -146.180 partial forces :FOR003: 3.ATOM 16.352 0.000 0.000 -16.352 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.180 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.352 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.352000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE359:359. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.47010 *10**21 V / m**2 V20 TOT/SRF= 0.40712 -0.00903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23505 0.00000 0.00000 -0.23505 0.00000 0.00000 0.00000 -0.23505 0.00000 0.00000 -0.23505 0.00000 0.00000 0.00000 0.47010 0.00000 0.00000 0.47010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.74987 *10**21 V / m**2 V20 TOT/SRF= -4.11351 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37494 0.00000 0.00000 2.37494 0.00000 0.00000 0.00000 2.37494 0.00000 0.00000 2.37494 0.00000 0.00000 0.00000 -4.74987 0.00000 0.00000 -4.74987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09562 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.426 0.000 0.000 -695.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.344 0.000 0.000 -16.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386526E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386526E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059162E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059162E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545234E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545234E-02 :DEN : DENSITY INTEGRALS = -5974.760420 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60073 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54079 -0.46610 v5,v5c,v5x -1.36839 -0.60073 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504517 -3.5504517 -3.5424734 -3.5424734 -3.5407863 :EIG00006: -3.5389763 -2.9737081 -2.9733404 -2.1787360 -2.1786836 :EIG00011: -2.1781496 -2.1779950 -2.1772169 -2.1772169 -2.1770847 :EIG00016: -2.1770847 -2.1760964 -2.1760590 -0.4963178 -0.3970995 :EIG00021: -0.0042625 0.0928181 0.1389777 0.1389777 0.1747689 :EIG00026: 0.2346054 0.2346054 0.2748378 0.2943504 0.3494163 :EIG00031: 0.3574163 0.3574163 0.3963712 0.4764482 0.5780150 :EIG00036: 0.5780150 0.6146041 0.7296433 0.7630927 0.8250380 :EIG00041: 0.8250380 0.8258249 0.9270848 1.0974992 1.1368306 :EIG00046: 1.1368306 1.1624774 1.2066536 1.2195509 1.2195509 :EIG00051: 1.3338860 1.3739703 1.5009817 1.5082319 1.5082319 :EIG00056: 1.6336796 1.6336796 1.6419509 1.7083082 1.7083082 :EIG00061: 1.7564683 1.7744938 1.8146191 1.9698007 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178409 2.00000000 :BAN00025: 25 0.140765 0.207476 2.00000000 :BAN00026: 26 0.182017 0.245707 2.00000000 :BAN00027: 27 0.209232 0.251978 2.00000000 :BAN00028: 28 0.217543 0.298554 2.00000000 :BAN00029: 29 0.223718 0.316698 2.00000000 :BAN00030: 30 0.232002 0.349417 1.95502433 :BAN00031: 31 0.288400 0.367070 1.88961061 :BAN00032: 32 0.288469 0.371098 1.86208415 :BAN00033: 33 0.323952 0.460622 0.18021492 :BAN00034: 34 0.324703 0.484720 0.11306599 :BAN00035: 35 0.404356 0.578015 0.00000000 :BAN00036: 36 0.404380 0.578144 0.00000000 :BAN00037: 37 0.614604 0.793004 0.00000000 :BAN00038: 38 0.626750 0.816523 0.00000000 :BAN00039: 39 0.691352 0.863249 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3568 1.2648 1.2165 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1355 6.1578 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.561843 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849069 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616110.0201 0.0104 0.5592 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6050 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.784500 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619020 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131068 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527524654 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443736261 Ry :2S 001: 2S -59.370428029 Ry :2PP001: 2P* -51.072400279 Ry :2P 001: 2P -50.154997517 Ry :3S 001: 3S -6.037970022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.209 0.000 0.000 549.209 :1S 002: 1S -860.283055144 Ry :2S 002: 2S -108.414986647 Ry :2PP002: 2P* -96.771598858 Ry :2P 002: 2P -94.084306627 Ry :3S 002: 3S -13.171711185 Ry :3PP002: 3P* -9.260657615 Ry :3P 002: 3P -8.891601484 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962359 0.000000 14883.122799 14889.085158 :RTO002: 2 39.156329 0.000000 34991.585135 35030.741464 :RTO003: 3 13.991810 0.000000 0.000000 13.991810 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7496869 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8483553 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487711 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191487 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005673 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003835 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001253 :DIS : CHARGE DISTANCE ( 0.0005673 for atom 1 spin 1) 0.0003587 :BIG check (qbig,qrms,qtot) 0.189D-03 0.284D-03 0.359D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88638 DISTAN 0.172D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.552D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.232D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.150D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 1.0389 Expected 0.1436 Next 0.1164 All 1.0461 :INFO : Bounds 0.388D-01 0.200D+00 0.859D+00 0.388D-01 :DIRM : MEMORY 8/8 RESCALE 3.962 RED 1.039 PRED 0.144 NEXT 0.116 :INFO : DMIXM and Projections 0.388D-01 0.116D+00 :DIRP : |BROYD|= 0.218D-03 |PRATT|= 0.754D-04 ANGLE= 47.2 DEGREES :DIRB : |BROYD|= 0.116D-02 |PRATT|= 0.333D-03 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487550 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191521 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277740 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.217 0.000 0.000 -146.217 partial forces :FOR003: 3.ATOM 16.344 0.000 0.000 -16.344 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.217 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.344 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.344000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE360:360. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.47637 *10**21 V / m**2 V20 TOT/SRF= 0.41254 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23818 0.00000 0.00000 -0.23818 0.00000 0.00000 0.00000 -0.23818 0.00000 0.00000 -0.23818 0.00000 0.00000 0.00000 0.47637 0.00000 0.00000 0.47637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74906 *10**21 V / m**2 V20 TOT/SRF= -4.11280 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37453 0.00000 0.00000 2.37453 0.00000 0.00000 0.00000 2.37453 0.00000 0.00000 2.37453 0.00000 0.00000 0.00000 -4.74906 0.00000 0.00000 -4.74906 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.018 0.000 0.000 -695.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.378 0.000 0.000 -16.378 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386647E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386647E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545096E-02 :DEN : DENSITY INTEGRALS = -5974.761459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60067 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46609 v5,v5c,v5x -1.36834 -0.60067 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504222 -3.5504222 -3.5424439 -3.5424439 -3.5407844 :EIG00006: -3.5389744 -2.9737117 -2.9733441 -2.1787367 -2.1786843 :EIG00011: -2.1781502 -2.1779956 -2.1772172 -2.1772172 -2.1770850 :EIG00016: -2.1770850 -2.1760967 -2.1760593 -0.4963131 -0.3970999 :EIG00021: -0.0042590 0.0928433 0.1389889 0.1389889 0.1748033 :EIG00026: 0.2346126 0.2346126 0.2748416 0.2943585 0.3494511 :EIG00031: 0.3574265 0.3574265 0.3964047 0.4764462 0.5780135 :EIG00036: 0.5780135 0.6146059 0.7296596 0.7630917 0.8250399 :EIG00041: 0.8250399 0.8258214 0.9270831 1.0974887 1.1368308 :EIG00046: 1.1368308 1.1624740 1.2066492 1.2195488 1.2195488 :EIG00051: 1.3338815 1.3739703 1.5009878 1.5082294 1.5082294 :EIG00056: 1.6336769 1.6336769 1.6419669 1.7083150 1.7083150 :EIG00061: 1.7564626 1.7744968 1.8146222 1.9697925 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125084 0.178412 2.00000000 :BAN00025: 25 0.140770 0.207482 2.00000000 :BAN00026: 26 0.182029 0.245716 2.00000000 :BAN00027: 27 0.209262 0.252005 2.00000000 :BAN00028: 28 0.217560 0.298565 2.00000000 :BAN00029: 29 0.223734 0.316704 2.00000000 :BAN00030: 30 0.232014 0.349452 1.95507111 :BAN00031: 31 0.288421 0.367081 1.88947157 :BAN00032: 32 0.288492 0.371109 1.86205362 :BAN00033: 33 0.323967 0.460627 0.18031103 :BAN00034: 34 0.324717 0.484726 0.11309267 :BAN00035: 35 0.404369 0.578014 0.00000000 :BAN00036: 36 0.404393 0.578143 0.00000000 :BAN00037: 37 0.614606 0.793003 0.00000000 :BAN00038: 38 0.626746 0.816531 0.00000000 :BAN00039: 39 0.691351 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156883 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2282 0.0302 2.1446 4.3349 0.0000 1.3568 1.2647 1.2164 2.3902 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1355 6.1577 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.553613 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849129 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5593 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6050 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.784242 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619053 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526962653 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443727340 Ry :2S 001: 2S -59.370420265 Ry :2PP001: 2P* -51.072392618 Ry :2P 001: 2P -50.154989842 Ry :3S 001: 3S -6.037950499 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.002 0.000 0.000 549.002 :1S 002: 1S -860.283039048 Ry :2S 002: 2S -108.414973979 Ry :2PP002: 2P* -96.771585410 Ry :2P 002: 2P -94.084293282 Ry :3S 002: 3S -13.171711169 Ry :3PP002: 3P* -9.260657677 Ry :3P 002: 3P -8.891601778 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962162 0.000000 14883.121864 14889.084026 :RTO002: 2 39.156397 0.000000 34991.586253 35030.742650 :RTO003: 3 13.991813 0.000000 0.000000 13.991813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560748 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487550 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191521 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003092 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000963 :DIS : CHARGE DISTANCE ( 0.0004415 for atom 1 spin 1) 0.0002823 :BIG check (qbig,qrms,qtot) 0.147D-03 0.224D-03 0.282D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88640 DISTAN 0.145D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.438D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.149D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 0.8192 Expected 0.1164 Next 0.1409 All 0.7954 :INFO : Bounds 0.488D-01 0.200D+00 0.710D+00 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.894 RED 0.819 PRED 0.116 NEXT 0.141 :INFO : DMIXM and Projections 0.488D-01 0.141D+00 :DIRP : |BROYD|= 0.332D-04 |PRATT|= 0.787D-04 ANGLE= 23.5 DEGREES :DIRB : |BROYD|= 0.126D-03 |PRATT|= 0.333D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533002 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554461 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487514 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.016 0.000 0.000 -146.016 partial forces :FOR003: 3.ATOM 16.378 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.016 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.378 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.016000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.378000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE361:361. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.47701 *10**21 V / m**2 V20 TOT/SRF= 0.41311 -0.00896 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23851 0.00000 0.00000 -0.23851 0.00000 0.00000 0.00000 -0.23851 0.00000 0.00000 -0.23851 0.00000 0.00000 0.00000 0.47701 0.00000 0.00000 0.47701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74910 *10**21 V / m**2 V20 TOT/SRF= -4.11284 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37455 0.00000 0.00000 2.37455 0.00000 0.00000 0.00000 2.37455 0.00000 0.00000 2.37455 0.00000 0.00000 0.00000 -4.74910 0.00000 0.00000 -4.74910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.999 0.000 0.000 -694.999 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.377 0.000 0.000 -16.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386789E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386789E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059497E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545101E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545101E-02 :DEN : DENSITY INTEGRALS = -5974.761347 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60066 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54076 -0.46609 v5,v5c,v5x -1.36834 -0.60066 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504191 -3.5504191 -3.5424408 -3.5424408 -3.5407845 :EIG00006: -3.5389745 -2.9737116 -2.9733440 -2.1787395 -2.1786871 :EIG00011: -2.1781530 -2.1779984 -2.1772198 -2.1772198 -2.1770877 :EIG00016: -2.1770877 -2.1760993 -2.1760619 -0.4963132 -0.3971007 :EIG00021: -0.0042586 0.0928458 0.1389897 0.1389897 0.1748069 :EIG00026: 0.2346129 0.2346129 0.2748419 0.2943591 0.3494547 :EIG00031: 0.3574273 0.3574273 0.3964082 0.4764459 0.5780130 :EIG00036: 0.5780130 0.6146057 0.7296609 0.7630914 0.8250403 :EIG00041: 0.8250403 0.8258206 0.9270829 1.0974879 1.1368307 :EIG00046: 1.1368307 1.1624737 1.2066486 1.2195484 1.2195484 :EIG00051: 1.3338808 1.3739698 1.5009882 1.5082292 1.5082292 :EIG00056: 1.6336768 1.6336768 1.6419680 1.7083157 1.7083157 :EIG00061: 1.7564619 1.7744967 1.8146227 1.9697919 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125086 0.178412 2.00000000 :BAN00025: 25 0.140770 0.207483 2.00000000 :BAN00026: 26 0.182029 0.245717 2.00000000 :BAN00027: 27 0.209265 0.252007 2.00000000 :BAN00028: 28 0.217561 0.298566 2.00000000 :BAN00029: 29 0.223735 0.316704 2.00000000 :BAN00030: 30 0.232015 0.349455 1.95507635 :BAN00031: 31 0.288423 0.367081 1.88945616 :BAN00032: 32 0.288495 0.371110 1.86205040 :BAN00033: 33 0.323968 0.460628 0.18032155 :BAN00034: 34 0.324719 0.484726 0.11309554 :BAN00035: 35 0.404371 0.578013 0.00000000 :BAN00036: 36 0.404395 0.578143 0.00000000 :BAN00037: 37 0.614606 0.793003 0.00000000 :BAN00038: 38 0.626746 0.816531 0.00000000 :BAN00039: 39 0.691351 0.863256 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43061 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2281 0.0302 2.1446 4.3349 0.0000 1.3568 1.2647 1.2164 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1355 6.1577 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.552661 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849138 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5593 1.0569 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6050 0.1384 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.784190 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619056 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131068 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526965202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443727616 Ry :2S 001: 2S -59.370419975 Ry :2PP001: 2P* -51.072392424 Ry :2P 001: 2P -50.154989639 Ry :3S 001: 3S -6.037948537 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.992 0.000 0.000 548.992 :1S 002: 1S -860.283042911 Ry :2S 002: 2S -108.414977465 Ry :2PP002: 2P* -96.771588957 Ry :2P 002: 2P -94.084296821 Ry :3S 002: 3S -13.171713979 Ry :3PP002: 3P* -9.260660475 Ry :3P 002: 3P -8.891604562 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962141 0.000000 14883.121992 14889.084132 :RTO002: 2 39.156435 0.000000 34991.586115 35030.742550 :RTO003: 3 13.991811 0.000000 0.000000 13.991811 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498244 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1560575 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484244 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533002 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554461 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487514 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002985 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000938 :DIS : CHARGE DISTANCE ( 0.0004277 for atom 1 spin 1) 0.0002733 :BIG check (qbig,qrms,qtot) 0.143D-03 0.216D-03 0.273D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88638 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.424D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.147D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.9697 Expected 0.1409 Next 0.0776 All 0.9697 :INFO : Bounds 0.503D-01 0.200D+00 0.129D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.829 RED 0.970 PRED 0.141 NEXT 0.078 :INFO : DMIXM and Projections 0.503D-01 0.776D-01 :DIRP : |BROYD|= 0.553D-03 |PRATT|= 0.774D-04 ANGLE= 25.1 DEGREES :DIRB : |BROYD|= 0.197D-02 |PRATT|= 0.333D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554830 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486942 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277704 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.007 0.000 0.000 -146.007 partial forces :FOR003: 3.ATOM 16.377 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.007 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.377 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.377000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE362:362. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.48708 *10**21 V / m**2 V20 TOT/SRF= 0.42182 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24354 0.00000 0.00000 -0.24354 0.00000 0.00000 0.00000 -0.24354 0.00000 0.00000 -0.24354 0.00000 0.00000 0.00000 0.48708 0.00000 0.00000 0.48708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74983 *10**21 V / m**2 V20 TOT/SRF= -4.11347 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37491 0.00000 0.00000 2.37491 0.00000 0.00000 0.00000 2.37491 0.00000 0.00000 2.37491 0.00000 0.00000 0.00000 -4.74983 0.00000 0.00000 -4.74983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.702 0.000 0.000 -694.702 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.364 0.000 0.000 -16.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389234E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389234E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545219E-02 :DEN : DENSITY INTEGRALS = -5974.759368 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54074 -0.46610 v5,v5c,v5x -1.36825 -0.60056 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503744 -3.5503744 -3.5423961 -3.5423961 -3.5407893 :EIG00006: -3.5389794 -2.9737088 -2.9733411 -2.1787834 -2.1787310 :EIG00011: -2.1781967 -2.1780421 -2.1772617 -2.1772617 -2.1771296 :EIG00016: -2.1771296 -2.1761408 -2.1761034 -0.4963162 -0.3971130 :EIG00021: -0.0042533 0.0928822 0.1389992 0.1389992 0.1748592 :EIG00026: 0.2346157 0.2346157 0.2748441 0.2943646 0.3495080 :EIG00031: 0.3574381 0.3574381 0.3964604 0.4764407 0.5780036 :EIG00036: 0.5780036 0.6146017 0.7296788 0.7630853 0.8250463 :EIG00041: 0.8250463 0.8258074 0.9270782 1.0974775 1.1368294 :EIG00046: 1.1368294 1.1624685 1.2066390 1.2195410 1.2195410 :EIG00051: 1.3338711 1.3739618 1.5009950 1.5082259 1.5082259 :EIG00056: 1.6336742 1.6336742 1.6419824 1.7083250 1.7083250 :EIG00061: 1.7564500 1.7744931 1.8146302 1.9697824 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125109 0.178409 2.00000000 :BAN00025: 25 0.140770 0.207489 2.00000000 :BAN00026: 26 0.182040 0.245723 2.00000000 :BAN00027: 27 0.209310 0.252045 2.00000000 :BAN00028: 28 0.217583 0.298577 2.00000000 :BAN00029: 29 0.223754 0.316708 2.00000000 :BAN00030: 30 0.232032 0.349509 1.95515706 :BAN00031: 31 0.288452 0.367092 1.88922785 :BAN00032: 32 0.288528 0.371121 1.86200555 :BAN00033: 33 0.323985 0.460632 0.18048575 :BAN00034: 34 0.324735 0.484732 0.11313928 :BAN00035: 35 0.404390 0.578004 0.00000000 :BAN00036: 36 0.404414 0.578133 0.00000000 :BAN00037: 37 0.614602 0.792997 0.00000000 :BAN00038: 38 0.626739 0.816536 0.00000000 :BAN00039: 39 0.691348 0.863261 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84246 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156616 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3568 1.2644 1.2163 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1575 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.537788 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849265 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5593 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.783341 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619093 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131066 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527095722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443737324 Ry :2S 001: 2S -59.370420144 Ry :2PP001: 2P* -51.072394193 Ry :2P 001: 2P -50.154991263 Ry :3S 001: 3S -6.037921396 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.827 0.000 0.000 548.827 :1S 002: 1S -860.283104541 Ry :2S 002: 2S -108.415032902 Ry :2PP002: 2P* -96.771645402 Ry :2P 002: 2P -94.084353131 Ry :3S 002: 3S -13.171758168 Ry :3PP002: 3P* -9.260704486 Ry :3P 002: 3P -8.891648332 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961824 0.000000 14883.124322 14889.086146 :RTO002: 2 39.157019 0.000000 34991.583464 35030.740483 :RTO003: 3 13.991773 0.000000 0.000000 13.991773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558077 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485513 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190934 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554830 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486942 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001372 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000602 :DIS : CHARGE DISTANCE ( 0.0002268 for atom 1 spin 1) 0.0001414 :BIG check (qbig,qrms,qtot) 0.756D-04 0.111D-03 0.141D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88617 DISTAN 0.709D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.226D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.229D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.145D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 0.5180 Expected 0.0776 Next 0.1383 All 0.5308 :INFO : Bounds 0.948D-01 0.200D+00 0.723D+00 0.948D-01 :DIRM : MEMORY 8/8 RESCALE 3.779 RED 0.518 PRED 0.078 NEXT 0.138 :INFO : DMIXM and Projections 0.948D-01 0.138D+00 :DIRP : |BROYD|= 0.485D-04 |PRATT|= 0.724D-04 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.168D-03 |PRATT|= 0.332D-03 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533303 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554856 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486925 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191568 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277654 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.875 0.000 0.000 -145.875 partial forces :FOR003: 3.ATOM 16.364 0.000 0.000 -16.364 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.875 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.364 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.364000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE363:363. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34423E+00 :EFG001: EFG = 0.48807 *10**21 V / m**2 V20 TOT/SRF= 0.42268 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24403 0.00000 0.00000 -0.24403 0.00000 0.00000 0.00000 -0.24403 0.00000 0.00000 -0.24403 0.00000 0.00000 0.00000 0.48807 0.00000 0.00000 0.48807 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75008 *10**21 V / m**2 V20 TOT/SRF= -4.11369 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37504 0.00000 0.00000 2.37504 0.00000 0.00000 0.00000 2.37504 0.00000 0.00000 2.37504 0.00000 0.00000 0.00000 -4.75008 0.00000 0.00000 -4.75008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.640 0.000 0.000 -694.640 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.365 0.000 0.000 -16.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389432E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389432E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058970E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058970E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545268E-02 :DEN : DENSITY INTEGRALS = -5974.759480 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54073 -0.46610 v5,v5c,v5x -1.36824 -0.60055 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503701 -3.5503701 -3.5423918 -3.5423918 -3.5407890 :EIG00006: -3.5389790 -2.9737115 -2.9733438 -2.1787837 -2.1787313 :EIG00011: -2.1781970 -2.1780424 -2.1772619 -2.1772619 -2.1771297 :EIG00016: -2.1771297 -2.1761408 -2.1761035 -0.4963157 -0.3971131 :EIG00021: -0.0042527 0.0928857 0.1390007 0.1390007 0.1748642 :EIG00026: 0.2346166 0.2346166 0.2748447 0.2943658 0.3495130 :EIG00031: 0.3574396 0.3574396 0.3964654 0.4764406 0.5780034 :EIG00036: 0.5780034 0.6146016 0.7296807 0.7630850 0.8250466 :EIG00041: 0.8250466 0.8258066 0.9270778 1.0974759 1.1368292 :EIG00046: 1.1368292 1.1624678 1.2066383 1.2195405 1.2195405 :EIG00051: 1.3338705 1.3739616 1.5009956 1.5082258 1.5082258 :EIG00056: 1.6336738 1.6336738 1.6419839 1.7083257 1.7083257 :EIG00061: 1.7564489 1.7744929 1.8146308 1.9697810 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125111 0.178409 2.00000000 :BAN00025: 25 0.140770 0.207490 2.00000000 :BAN00026: 26 0.182042 0.245724 2.00000000 :BAN00027: 27 0.209315 0.252049 2.00000000 :BAN00028: 28 0.217585 0.298578 2.00000000 :BAN00029: 29 0.223756 0.316709 2.00000000 :BAN00030: 30 0.232033 0.349514 1.95516241 :BAN00031: 31 0.288455 0.367094 1.88920282 :BAN00032: 32 0.288532 0.371123 1.86199701 :BAN00033: 33 0.323987 0.460633 0.18049629 :BAN00034: 34 0.324737 0.484733 0.11314147 :BAN00035: 35 0.404392 0.578003 0.00000000 :BAN00036: 36 0.404416 0.578133 0.00000000 :BAN00037: 37 0.614602 0.792996 0.00000000 :BAN00038: 38 0.626738 0.816537 0.00000000 :BAN00039: 39 0.691347 0.863261 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84246 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156592 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3569 1.2644 1.2163 2.3903 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1575 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.536600 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849273 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616310.0201 0.0104 0.5593 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.783285 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619098 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131066 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527026244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443736103 Ry :2S 001: 2S -59.370418863 Ry :2PP001: 2P* -51.072392952 Ry :2P 001: 2P -50.154990018 Ry :3S 001: 3S -6.037918434 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.793 0.000 0.000 548.793 :1S 002: 1S -860.283103850 Ry :2S 002: 2S -108.415032292 Ry :2PP002: 2P* -96.771644765 Ry :2P 002: 2P -94.084352497 Ry :3S 002: 3S -13.171758297 Ry :3PP002: 3P* -9.260704627 Ry :3P 002: 3P -8.891648490 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961797 0.000000 14883.124403 14889.086200 :RTO002: 2 39.157027 0.000000 34991.583290 35030.740318 :RTO003: 3 13.991787 0.000000 0.000000 13.991787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485596 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190984 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533303 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554856 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486925 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191568 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002092 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001270 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000547 :DIS : CHARGE DISTANCE ( 0.0002092 for atom 1 spin 1) 0.0001303 :BIG check (qbig,qrms,qtot) 0.697D-04 0.102D-03 0.130D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88614 DISTAN 0.653D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.209D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.648D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.143D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.9238 Expected 0.1383 Next 0.0546 All 0.9256 :INFO : Bounds 0.102D+00 0.200D+00 0.183D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.730 RED 0.924 PRED 0.138 NEXT 0.055 :INFO : DMIXM and Projections 0.102D+00 0.546D-01 :DIRP : |BROYD|= 0.243D-03 |PRATT|= 0.712D-04 ANGLE= 38.5 DEGREES :DIRB : |BROYD|= 0.672D-03 |PRATT|= 0.332D-03 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533341 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277649 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.847 0.000 0.000 -145.847 partial forces :FOR003: 3.ATOM 16.365 0.000 0.000 -16.365 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 -145.847 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.365 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 -145.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.365000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE364:364. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49191 *10**21 V / m**2 V20 TOT/SRF= 0.42601 -0.00879 V22 TOT/SRF= 0.00000 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 0.49191 0.00000 0.00000 0.49191 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75167 *10**21 V / m**2 V20 TOT/SRF= -4.11507 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37584 0.00000 0.00000 2.37584 0.00000 0.00000 0.00000 2.37584 0.00000 0.00000 2.37584 0.00000 0.00000 0.00000 -4.75167 0.00000 0.00000 -4.75167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.365 0.000 0.000 -694.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.369 0.000 0.000 -16.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545556E-02 :DEN : DENSITY INTEGRALS = -5974.759972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60052 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54072 -0.46610 v5,v5c,v5x -1.36820 -0.60052 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503564 -3.5503564 -3.5423781 -3.5423781 -3.5407894 :EIG00006: -3.5389795 -2.9737245 -2.9733568 -2.1787816 -2.1787292 :EIG00011: -2.1781948 -2.1780402 -2.1772590 -2.1772590 -2.1771268 :EIG00016: -2.1771268 -2.1761378 -2.1761004 -0.4963133 -0.3971130 :EIG00021: -0.0042509 0.0928974 0.1390052 0.1390052 0.1748805 :EIG00026: 0.2346196 0.2346196 0.2748458 0.2943684 0.3495291 :EIG00031: 0.3574435 0.3574435 0.3964816 0.4764399 0.5780024 :EIG00036: 0.5780024 0.6146012 0.7296865 0.7630829 0.8250477 :EIG00041: 0.8250477 0.8258032 0.9270758 1.0974692 1.1368277 :EIG00046: 1.1368277 1.1624642 1.2066354 1.2195386 1.2195386 :EIG00051: 1.3338682 1.3739607 1.5009974 1.5082252 1.5082252 :EIG00056: 1.6336717 1.6336717 1.6419881 1.7083276 1.7083276 :EIG00061: 1.7564443 1.7744913 1.8146326 1.9697751 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125119 0.178410 2.00000000 :BAN00025: 25 0.140772 0.207492 2.00000000 :BAN00026: 26 0.182047 0.245728 2.00000000 :BAN00027: 27 0.209329 0.252061 2.00000000 :BAN00028: 28 0.217592 0.298583 2.00000000 :BAN00029: 29 0.223763 0.316711 2.00000000 :BAN00030: 30 0.232039 0.349530 1.95518525 :BAN00031: 31 0.288464 0.367098 1.88913542 :BAN00032: 32 0.288543 0.371127 1.86198100 :BAN00033: 33 0.323993 0.460636 0.18054446 :BAN00034: 34 0.324743 0.484736 0.11315387 :BAN00035: 35 0.404398 0.578002 0.00000000 :BAN00036: 36 0.404422 0.578132 0.00000000 :BAN00037: 37 0.614601 0.792995 0.00000000 :BAN00038: 38 0.626735 0.816539 0.00000000 :BAN00039: 39 0.691346 0.863262 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2278 0.0302 2.1446 4.3349 0.0000 1.3569 1.2643 1.2163 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1574 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.532403 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.783057 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619116 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131067 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526767399 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443734662 Ry :2S 001: 2S -59.370417361 Ry :2PP001: 2P* -51.072391597 Ry :2P 001: 2P -50.154988650 Ry :3S 001: 3S -6.037909768 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.638 0.000 0.000 548.638 :1S 002: 1S -860.283096588 Ry :2S 002: 2S -108.415025596 Ry :2PP002: 2P* -96.771637923 Ry :2P 002: 2P -94.084345675 Ry :3S 002: 3S -13.171755261 Ry :3PP002: 3P* -9.260701667 Ry :3P 002: 3P -8.891645617 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961702 0.000000 14883.124876 14889.086578 :RTO002: 2 39.157012 0.000000 34991.582258 35030.739270 :RTO003: 3 13.991852 0.000000 0.000000 13.991852 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500784 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1557120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191161 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533341 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001548 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000973 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000336 :DIS : CHARGE DISTANCE ( 0.0001548 for atom 1 spin 1) 0.0000952 :BIG check (qbig,qrms,qtot) 0.516D-04 0.759D-04 0.952D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.437D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.152D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 0.6987 Expected 0.0546 Next 0.1254 All 0.7246 :INFO : Bounds 0.141D+00 0.200D+00 0.798D+00 0.141D+00 :DIRM : MEMORY 8/8 RESCALE 4.016 RED 0.699 PRED 0.055 NEXT 0.125 :INFO : DMIXM and Projections 0.141D+00 0.125D+00 :DIRP : |BROYD|= 0.372D-03 |PRATT|= 0.707D-04 ANGLE= 33.2 DEGREES :DIRB : |BROYD|= 0.152D-02 |PRATT|= 0.333D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.141 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555182 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191524 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277635 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.727 0.000 0.000 -145.727 partial forces :FOR003: 3.ATOM 16.369 0.000 0.000 -16.369 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 -145.727 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.369 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 -145.727000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.369000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE365:365. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50059 *10**21 V / m**2 V20 TOT/SRF= 0.43353 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25030 0.00000 0.00000 -0.25030 0.00000 0.00000 0.00000 -0.25030 0.00000 0.00000 -0.25030 0.00000 0.00000 0.00000 0.50059 0.00000 0.00000 0.50059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75270 *10**21 V / m**2 V20 TOT/SRF= -4.11596 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37635 0.00000 0.00000 2.37635 0.00000 0.00000 0.00000 2.37635 0.00000 0.00000 2.37635 0.00000 0.00000 0.00000 -4.75270 0.00000 0.00000 -4.75270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.977 0.000 0.000 -693.977 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.384 0.000 0.000 -16.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545725E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545725E-02 :DEN : DENSITY INTEGRALS = -5974.759812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46610 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503218 -3.5503218 -3.5423435 -3.5423435 -3.5407924 :EIG00006: -3.5389825 -2.9737353 -2.9733677 -2.1787970 -2.1787446 :EIG00011: -2.1782101 -2.1780555 -2.1772731 -2.1772731 -2.1771409 :EIG00016: -2.1771409 -2.1761516 -2.1761142 -0.4963109 -0.3971171 :EIG00021: -0.0042468 0.0929268 0.1390151 0.1390151 0.1749216 :EIG00026: 0.2346249 0.2346249 0.2748477 0.2943741 0.3495704 :EIG00031: 0.3574530 0.3574530 0.3965220 0.4764369 0.5779977 :EIG00036: 0.5779977 0.6146003 0.7297024 0.7630789 0.8250511 :EIG00041: 0.8250511 0.8257953 0.9270722 1.0974573 1.1368265 :EIG00046: 1.1368265 1.1624589 1.2066286 1.2195341 1.2195341 :EIG00051: 1.3338617 1.3739577 1.5010031 1.5082225 1.5082225 :EIG00056: 1.6336685 1.6336685 1.6420021 1.7083345 1.7083345 :EIG00061: 1.7564351 1.7744902 1.8146372 1.9697649 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178411 2.00000000 :BAN00025: 25 0.140774 0.207497 2.00000000 :BAN00026: 26 0.182058 0.245736 2.00000000 :BAN00027: 27 0.209365 0.252091 2.00000000 :BAN00028: 28 0.217610 0.298592 2.00000000 :BAN00029: 29 0.223779 0.316714 2.00000000 :BAN00030: 30 0.232053 0.349571 1.95524517 :BAN00031: 31 0.288487 0.367108 1.88895998 :BAN00032: 32 0.288569 0.371138 1.86194099 :BAN00033: 33 0.324007 0.460640 0.18066817 :BAN00034: 34 0.324757 0.484741 0.11318568 :BAN00035: 35 0.404413 0.577998 0.00000000 :BAN00036: 36 0.404436 0.578128 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43066 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156335 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4795 6.2277 0.0302 2.1446 4.3349 0.0000 1.3569 1.2641 1.2162 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1573 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.521135 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849375 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782547 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619152 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131067 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526494270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5642245326 = 26.167191776 sum_i Sigma_oo(i)*n(i)/2= 81.8291766208 *n/2= 81.8933804262 :EORB -0.636374234522 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443733936 Ry :2S 001: 2S -59.370414598 Ry :2PP001: 2P* -51.072389413 Ry :2P 001: 2P -50.154986410 Ry :3S 001: 3S -6.037888680 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.433 0.000 0.000 548.433 :1S 002: 1S -860.283111534 Ry :2S 002: 2S -108.415039465 Ry :2PP002: 2P* -96.771651885 Ry :2P 002: 2P -94.084359624 Ry :3S 002: 3S -13.171770091 Ry :3PP002: 3P* -9.260716489 Ry :3P 002: 3P -8.891660454 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961458 0.000000 14883.125407 14889.086865 :RTO002: 2 39.157225 0.000000 34991.581562 35030.738787 :RTO003: 3 13.991895 0.000000 0.000000 13.991895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191522 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555182 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191524 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000125 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0000125 for atom 1 spin 1) 0.0000063 :BIG check (qbig,qrms,qtot) 0.418D-05 0.545D-05 0.627D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.117D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.130D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.176D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 0.1987 Expected 0.1254 Next 0.8857 All 0.0992 :INFO : Bounds 0.283D+00 0.200D+00 0.113D+00 0.113D+00 :DIRM : MEMORY 8/8 RESCALE 3.708 RED 0.199 PRED 0.125 NEXT 0.886 :INFO : DMIXM and Projections 0.113D+00 0.886D+00 :DIRP : |BROYD|= 0.295D-04 |PRATT|= 0.140D-04 ANGLE= 15.8 DEGREES :DIRB : |BROYD|= 0.740D-04 |PRATT|= 0.263D-04 ANGLE= 33.4 DEGREES MSEC1 MIXING SCHEME WITH 0.113 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533281 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277597 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.544 0.000 0.000 -145.544 partial forces :FOR003: 3.ATOM 16.384 0.000 0.000 -16.384 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.544 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.384 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.384000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE366:366. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50077 *10**21 V / m**2 V20 TOT/SRF= 0.43368 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25039 0.00000 0.00000 -0.25039 0.00000 0.00000 0.00000 -0.25039 0.00000 0.00000 -0.25039 0.00000 0.00000 0.00000 0.50077 0.00000 0.00000 0.50077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75290 *10**21 V / m**2 V20 TOT/SRF= -4.11613 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37645 0.00000 0.00000 2.37645 0.00000 0.00000 0.00000 2.37645 0.00000 0.00000 2.37645 0.00000 0.00000 0.00000 -4.75290 0.00000 0.00000 -4.75290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.986 0.000 0.000 -693.986 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.388 0.000 0.000 -16.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391661E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391661E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545709E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545709E-02 :DEN : DENSITY INTEGRALS = -5974.759774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46610 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503215 -3.5503215 -3.5423432 -3.5423432 -3.5407922 :EIG00006: -3.5389824 -2.9737357 -2.9733681 -2.1787977 -2.1787453 :EIG00011: -2.1782108 -2.1780562 -2.1772738 -2.1772738 -2.1771416 :EIG00016: -2.1771416 -2.1761524 -2.1761150 -0.4963109 -0.3971172 :EIG00021: -0.0042468 0.0929272 0.1390153 0.1390153 0.1749222 :EIG00026: 0.2346251 0.2346251 0.2748479 0.2943744 0.3495708 :EIG00031: 0.3574532 0.3574532 0.3965225 0.4764367 0.5779976 :EIG00036: 0.5779976 0.6146003 0.7297027 0.7630790 0.8250509 :EIG00041: 0.8250509 0.8257955 0.9270721 1.0974569 1.1368265 :EIG00046: 1.1368265 1.1624588 1.2066285 1.2195340 1.2195340 :EIG00051: 1.3338615 1.3739578 1.5010031 1.5082222 1.5082222 :EIG00056: 1.6336684 1.6336684 1.6420027 1.7083346 1.7083346 :EIG00061: 1.7564351 1.7744906 1.8146370 1.9697646 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125140 0.178411 2.00000000 :BAN00025: 25 0.140774 0.207497 2.00000000 :BAN00026: 26 0.182058 0.245736 2.00000000 :BAN00027: 27 0.209365 0.252092 2.00000000 :BAN00028: 28 0.217610 0.298593 2.00000000 :BAN00029: 29 0.223779 0.316714 2.00000000 :BAN00030: 30 0.232053 0.349572 1.95524571 :BAN00031: 31 0.288487 0.367108 1.88895842 :BAN00032: 32 0.288570 0.371138 1.86194028 :BAN00033: 33 0.324007 0.460640 0.18066945 :BAN00034: 34 0.324757 0.484741 0.11318614 :BAN00035: 35 0.404413 0.577998 0.00000000 :BAN00036: 36 0.404436 0.578128 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.536860 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849895 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777000 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523652376 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443733355 Ry :2S 001: 2S -59.370414610 Ry :2PP001: 2P* -51.072389358 Ry :2P 001: 2P -50.154986361 Ry :3S 001: 3S -6.037888472 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.441 0.000 0.000 548.441 :1S 002: 1S -860.283112688 Ry :2S 002: 2S -108.415040581 Ry :2PP002: 2P* -96.771653012 Ry :2P 002: 2P -94.084360750 Ry :3S 002: 3S -13.171770852 Ry :3PP002: 3P* -9.260717242 Ry :3P 002: 3P -8.891661199 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961701 0.000000 14883.125178 14889.086878 :RTO002: 2 39.161253 0.000000 34991.581943 35030.743196 :RTO003: 3 13.991945 0.000000 0.000000 13.991945 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507536 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533281 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007743 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004665 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001607 :DIS : CHARGE DISTANCE ( 0.0007743 for atom 1 spin 1) 0.0004672 :BIG check (qbig,qrms,qtot) 0.258D-03 0.375D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.621D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 36.1657 Expected 0.8857 Next 0.0245 All 41.5188 :INFO : Bounds 0.565D-01 0.200D+00 0.408D+01 0.565D-01 :DIRM : MEMORY 8/8 RESCALE 3.724 RED 36.166 PRED 0.886 NEXT 0.025 :INFO : DMIXM and Projections 0.565D-01 0.245D-01 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.131D-03 ANGLE= 88.9 DEGREES :DIRB : |BROYD|= 0.902D-04 |PRATT|= 0.547D-03 ANGLE= 56.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533321 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486632 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191526 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261280 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.545 0.000 0.000 -145.545 partial forces :FOR003: 3.ATOM 16.388 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.545 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.545000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.388000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE367:367. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50039 *10**21 V / m**2 V20 TOT/SRF= 0.43335 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25020 0.00000 0.00000 -0.25020 0.00000 0.00000 0.00000 -0.25020 0.00000 0.00000 -0.25020 0.00000 0.00000 0.00000 0.50039 0.00000 0.00000 0.50039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75271 *10**21 V / m**2 V20 TOT/SRF= -4.11596 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37635 0.00000 0.00000 2.37635 0.00000 0.00000 0.00000 2.37635 0.00000 0.00000 2.37635 0.00000 0.00000 0.00000 -4.75271 0.00000 0.00000 -4.75271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.990 0.000 0.000 -693.990 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.383 0.000 0.000 -16.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057986E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057986E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545711E-02 :DEN : DENSITY INTEGRALS = -5974.759788 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46610 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503224 -3.5503224 -3.5423441 -3.5423441 -3.5407922 :EIG00006: -3.5389824 -2.9737344 -2.9733667 -2.1787972 -2.1787448 :EIG00011: -2.1782103 -2.1780557 -2.1772733 -2.1772733 -2.1771412 :EIG00016: -2.1771412 -2.1761519 -2.1761145 -0.4963111 -0.3971173 :EIG00021: -0.0042469 0.0929262 0.1390149 0.1390149 0.1749208 :EIG00026: 0.2346247 0.2346247 0.2748478 0.2943740 0.3495696 :EIG00031: 0.3574528 0.3574528 0.3965213 0.4764369 0.5779977 :EIG00036: 0.5779977 0.6146003 0.7297021 0.7630790 0.8250510 :EIG00041: 0.8250510 0.8257954 0.9270723 1.0974576 1.1368265 :EIG00046: 1.1368265 1.1624590 1.2066287 1.2195342 1.2195342 :EIG00051: 1.3338617 1.3739577 1.5010030 1.5082226 1.5082226 :EIG00056: 1.6336686 1.6336686 1.6420018 1.7083344 1.7083344 :EIG00061: 1.7564353 1.7744903 1.8146371 1.9697652 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178411 2.00000000 :BAN00025: 25 0.140774 0.207497 2.00000000 :BAN00026: 26 0.182058 0.245736 2.00000000 :BAN00027: 27 0.209364 0.252091 2.00000000 :BAN00028: 28 0.217609 0.298592 2.00000000 :BAN00029: 29 0.223778 0.316714 2.00000000 :BAN00030: 30 0.232053 0.349570 1.95524407 :BAN00031: 31 0.288486 0.367108 1.88896330 :BAN00032: 32 0.288569 0.371138 1.86194172 :BAN00033: 33 0.324007 0.460640 0.18066575 :BAN00034: 34 0.324757 0.484741 0.11318516 :BAN00035: 35 0.404413 0.577998 0.00000000 :BAN00036: 36 0.404436 0.578128 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155375 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537153 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.776991 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523657961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443734031 Ry :2S 001: 2S -59.370414645 Ry :2PP001: 2P* -51.072389460 Ry :2P 001: 2P -50.154986457 Ry :3S 001: 3S -6.037889009 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.440 0.000 0.000 548.440 :1S 002: 1S -860.283111852 Ry :2S 002: 2S -108.415039784 Ry :2PP002: 2P* -96.771652204 Ry :2P 002: 2P -94.084359943 Ry :3S 002: 3S -13.171770329 Ry :3PP002: 3P* -9.260716725 Ry :3P 002: 3P -8.891660688 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961711 0.000000 14883.125386 14889.087097 :RTO002: 2 39.161253 0.000000 34991.581604 35030.742857 :RTO003: 3 13.991939 0.000000 0.000000 13.991939 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491798 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533321 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486632 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191526 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001594 :DIS : CHARGE DISTANCE ( 0.0007676 for atom 1 spin 1) 0.0004640 :BIG check (qbig,qrms,qtot) 0.256D-03 0.372D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.616D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.617D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 0.9943 Expected 0.0245 Next 0.0119 All 0.9922 :INFO : Bounds 0.569D-01 0.200D+00 0.844D+01 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 3.704 RED 0.994 PRED 0.025 NEXT 0.012 :INFO : DMIXM and Projections 0.569D-01 0.119D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.131D-03 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.228D-03 |PRATT|= 0.547D-03 ANGLE= 118.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555242 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191531 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261281 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.550 0.000 0.000 -145.550 partial forces :FOR003: 3.ATOM 16.383 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.550 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.550000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.383000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE368:368. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50082 *10**21 V / m**2 V20 TOT/SRF= 0.43372 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25041 0.00000 0.00000 -0.25041 0.00000 0.00000 0.00000 -0.25041 0.00000 0.00000 -0.25041 0.00000 0.00000 0.00000 0.50082 0.00000 0.00000 0.50082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75320 *10**21 V / m**2 V20 TOT/SRF= -4.11639 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37660 0.00000 0.00000 2.37660 0.00000 0.00000 0.00000 2.37660 0.00000 0.00000 2.37660 0.00000 0.00000 0.00000 -4.75320 0.00000 0.00000 -4.75320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.036 0.000 0.000 -694.036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.398 0.000 0.000 -16.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391358E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391358E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058060E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058060E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545655E-02 :DEN : DENSITY INTEGRALS = -5974.759587 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54069 -0.46609 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503216 -3.5503216 -3.5423433 -3.5423433 -3.5407915 :EIG00006: -3.5389816 -2.9737362 -2.9733685 -2.1788004 -2.1787480 :EIG00011: -2.1782134 -2.1780588 -2.1772766 -2.1772766 -2.1771445 :EIG00016: -2.1771445 -2.1761552 -2.1761178 -0.4963109 -0.3971175 :EIG00021: -0.0042471 0.0929273 0.1390158 0.1390158 0.1749224 :EIG00026: 0.2346253 0.2346253 0.2748484 0.2943753 0.3495708 :EIG00031: 0.3574535 0.3574535 0.3965224 0.4764362 0.5779975 :EIG00036: 0.5779975 0.6146004 0.7297030 0.7630796 0.8250505 :EIG00041: 0.8250505 0.8257963 0.9270720 1.0974565 1.1368266 :EIG00046: 1.1368266 1.1624590 1.2066282 1.2195339 1.2195339 :EIG00051: 1.3338612 1.3739580 1.5010030 1.5082216 1.5082216 :EIG00056: 1.6336683 1.6336683 1.6420038 1.7083348 1.7083348 :EIG00061: 1.7564355 1.7744915 1.8146366 1.9697643 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125140 0.178411 2.00000000 :BAN00025: 25 0.140775 0.207497 2.00000000 :BAN00026: 26 0.182058 0.245736 2.00000000 :BAN00027: 27 0.209365 0.252092 2.00000000 :BAN00028: 28 0.217611 0.298593 2.00000000 :BAN00029: 29 0.223780 0.316715 2.00000000 :BAN00030: 30 0.232053 0.349572 1.95524517 :BAN00031: 31 0.288488 0.367109 1.88896017 :BAN00032: 32 0.288570 0.371138 1.86193986 :BAN00033: 33 0.324008 0.460640 0.18066843 :BAN00034: 34 0.324758 0.484741 0.11318637 :BAN00035: 35 0.404413 0.577997 0.00000000 :BAN00036: 36 0.404437 0.578127 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537125 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777060 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523702015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443731749 Ry :2S 001: 2S -59.370414342 Ry :2PP001: 2P* -51.072388926 Ry :2P 001: 2P -50.154985941 Ry :3S 001: 3S -6.037888378 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.477 0.000 0.000 548.477 :1S 002: 1S -860.283118141 Ry :2S 002: 2S -108.415045581 Ry :2PP002: 2P* -96.771658115 Ry :2P 002: 2P -94.084365839 Ry :3S 002: 3S -13.171773822 Ry :3PP002: 3P* -9.260720178 Ry :3P 002: 3P -8.891664092 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961692 0.000000 14883.124652 14889.086344 :RTO002: 2 39.161269 0.000000 34991.582878 35030.744147 :RTO003: 3 13.991947 0.000000 0.000000 13.991947 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545581 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555242 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486633 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191531 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001601 :DIS : CHARGE DISTANCE ( 0.0007826 for atom 1 spin 1) 0.0004699 :BIG check (qbig,qrms,qtot) 0.261D-03 0.378D-03 0.470D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.626D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 1.0095 Expected 0.0119 Next 0.0114 All 1.0161 :INFO : Bounds 0.560D-01 0.200D+00 0.878D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.685 RED 1.009 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.560D-01 0.114D-01 :DIRP : |BROYD|= 0.991D-05 |PRATT|= 0.128D-03 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.240D-04 |PRATT|= 0.547D-03 ANGLE= 67.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486632 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.559 0.000 0.000 -145.559 partial forces :FOR003: 3.ATOM 16.398 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.559 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.559000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.398000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE369:369. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50075 *10**21 V / m**2 V20 TOT/SRF= 0.43367 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25038 0.00000 0.00000 -0.25038 0.00000 0.00000 0.00000 -0.25038 0.00000 0.00000 -0.25038 0.00000 0.00000 0.00000 0.50075 0.00000 0.00000 0.50075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75332 *10**21 V / m**2 V20 TOT/SRF= -4.11649 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37666 0.00000 0.00000 2.37666 0.00000 0.00000 0.00000 2.37666 0.00000 0.00000 2.37666 0.00000 0.00000 0.00000 -4.75332 0.00000 0.00000 -4.75332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.047 0.000 0.000 -694.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.397 0.000 0.000 -16.397 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058021E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058021E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545669E-02 :DEN : DENSITY INTEGRALS = -5974.759519 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54069 -0.46609 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503219 -3.5503219 -3.5423436 -3.5423436 -3.5407914 :EIG00006: -3.5389815 -2.9737365 -2.9733688 -2.1788011 -2.1787487 :EIG00011: -2.1782141 -2.1780595 -2.1772773 -2.1772773 -2.1771451 :EIG00016: -2.1771451 -2.1761559 -2.1761185 -0.4963111 -0.3971177 :EIG00021: -0.0042471 0.0929269 0.1390156 0.1390156 0.1749220 :EIG00026: 0.2346251 0.2346251 0.2748484 0.2943752 0.3495704 :EIG00031: 0.3574534 0.3574534 0.3965220 0.4764362 0.5779974 :EIG00036: 0.5779974 0.6146003 0.7297027 0.7630795 0.8250505 :EIG00041: 0.8250505 0.8257963 0.9270719 1.0974566 1.1368266 :EIG00046: 1.1368266 1.1624590 1.2066282 1.2195339 1.2195339 :EIG00051: 1.3338612 1.3739579 1.5010028 1.5082216 1.5082216 :EIG00056: 1.6336684 1.6336684 1.6420034 1.7083347 1.7083347 :EIG00061: 1.7564355 1.7744914 1.8146366 1.9697644 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178411 2.00000000 :BAN00025: 25 0.140775 0.207497 2.00000000 :BAN00026: 26 0.182058 0.245736 2.00000000 :BAN00027: 27 0.209365 0.252092 2.00000000 :BAN00028: 28 0.217610 0.298593 2.00000000 :BAN00029: 29 0.223780 0.316715 2.00000000 :BAN00030: 30 0.232053 0.349571 1.95524464 :BAN00031: 31 0.288487 0.367109 1.88896179 :BAN00032: 32 0.288570 0.371138 1.86194020 :BAN00033: 33 0.324007 0.460640 0.18066726 :BAN00034: 34 0.324758 0.484741 0.11318611 :BAN00035: 35 0.404413 0.577997 0.00000000 :BAN00036: 36 0.404436 0.578127 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155367 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537237 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777059 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619329 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523723708 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443731951 Ry :2S 001: 2S -59.370414430 Ry :2PP001: 2P* -51.072389024 Ry :2P 001: 2P -50.154986039 Ry :3S 001: 3S -6.037888550 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.483 0.000 0.000 548.483 :1S 002: 1S -860.283119911 Ry :2S 002: 2S -108.415047086 Ry :2PP002: 2P* -96.771659674 Ry :2P 002: 2P -94.084367391 Ry :3S 002: 3S -13.171774529 Ry :3PP002: 3P* -9.260720879 Ry :3P 002: 3P -8.891664778 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961694 0.000000 14883.124719 14889.086413 :RTO002: 2 39.161275 0.000000 34991.582804 35030.744079 :RTO003: 3 13.991949 0.000000 0.000000 13.991949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507523 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545593 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193294 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486632 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007812 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004669 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001599 :DIS : CHARGE DISTANCE ( 0.0007812 for atom 1 spin 1) 0.0004693 :BIG check (qbig,qrms,qtot) 0.260D-03 0.377D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.625D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 0.9987 Expected 0.0114 Next 0.0112 All 0.9986 :INFO : Bounds 0.561D-01 0.200D+00 0.896D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 3.676 RED 0.999 PRED 0.011 NEXT 0.011 :INFO : DMIXM and Projections 0.561D-01 0.112D-01 :DIRP : |BROYD|= 0.145D-05 |PRATT|= 0.128D-03 ANGLE= 70.0 DEGREES :DIRB : |BROYD|= 0.309D-05 |PRATT|= 0.546D-03 ANGLE= 71.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533201 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191528 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.564 0.000 0.000 -145.564 partial forces :FOR003: 3.ATOM 16.397 0.000 0.000 -16.397 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 -145.564 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.397 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 -145.564000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.397000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE370:370. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50075 *10**21 V / m**2 V20 TOT/SRF= 0.43366 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25038 0.00000 0.00000 -0.25038 0.00000 0.00000 0.00000 -0.25038 0.00000 0.00000 -0.25038 0.00000 0.00000 0.00000 0.50075 0.00000 0.00000 0.50075 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75332 *10**21 V / m**2 V20 TOT/SRF= -4.11650 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37666 0.00000 0.00000 2.37666 0.00000 0.00000 0.00000 2.37666 0.00000 0.00000 2.37666 0.00000 0.00000 0.00000 -4.75332 0.00000 0.00000 -4.75332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.045 0.000 0.000 -694.045 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.398 0.000 0.000 -16.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058022E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058022E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545669E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545669E-02 :DEN : DENSITY INTEGRALS = -5974.759539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54069 -0.46609 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503219 -3.5503219 -3.5423436 -3.5423436 -3.5407913 :EIG00006: -3.5389815 -2.9737366 -2.9733689 -2.1788009 -2.1787485 :EIG00011: -2.1782139 -2.1780593 -2.1772770 -2.1772770 -2.1771449 :EIG00016: -2.1771449 -2.1761556 -2.1761182 -0.4963111 -0.3971176 :EIG00021: -0.0042471 0.0929269 0.1390156 0.1390156 0.1749219 :EIG00026: 0.2346252 0.2346252 0.2748484 0.2943753 0.3495703 :EIG00031: 0.3574534 0.3574534 0.3965220 0.4764362 0.5779975 :EIG00036: 0.5779975 0.6146003 0.7297027 0.7630796 0.8250504 :EIG00041: 0.8250504 0.8257963 0.9270719 1.0974566 1.1368266 :EIG00046: 1.1368266 1.1624590 1.2066283 1.2195339 1.2195339 :EIG00051: 1.3338613 1.3739580 1.5010028 1.5082216 1.5082216 :EIG00056: 1.6336684 1.6336684 1.6420034 1.7083347 1.7083347 :EIG00061: 1.7564355 1.7744914 1.8146366 1.9697644 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178411 2.00000000 :BAN00025: 25 0.140775 0.207497 2.00000000 :BAN00026: 26 0.182058 0.245736 2.00000000 :BAN00027: 27 0.209365 0.252092 2.00000000 :BAN00028: 28 0.217610 0.298593 2.00000000 :BAN00029: 29 0.223780 0.316715 2.00000000 :BAN00030: 30 0.232053 0.349571 1.95524457 :BAN00031: 31 0.288487 0.367109 1.88896199 :BAN00032: 32 0.288570 0.371138 1.86194022 :BAN00033: 33 0.324007 0.460640 0.18066712 :BAN00034: 34 0.324758 0.484741 0.11318609 :BAN00035: 35 0.404413 0.577997 0.00000000 :BAN00036: 36 0.404437 0.578127 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155369 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537262 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849898 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777060 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.523716901 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443731815 Ry :2S 001: 2S -59.370414358 Ry :2PP001: 2P* -51.072388943 Ry :2P 001: 2P -50.154985959 Ry :3S 001: 3S -6.037888535 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.482 0.000 0.000 548.482 :1S 002: 1S -860.283119461 Ry :2S 002: 2S -108.415046689 Ry :2PP002: 2P* -96.771659268 Ry :2P 002: 2P -94.084366986 Ry :3S 002: 3S -13.171774278 Ry :3PP002: 3P* -9.260720630 Ry :3P 002: 3P -8.891664531 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961694 0.000000 14883.124700 14889.086394 :RTO002: 2 39.161273 0.000000 34991.582821 35030.744094 :RTO003: 3 13.991950 0.000000 0.000000 13.991950 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507530 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491848 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193295 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533201 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191528 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007804 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001600 :DIS : CHARGE DISTANCE ( 0.0007804 for atom 1 spin 1) 0.0004690 :BIG check (qbig,qrms,qtot) 0.260D-03 0.377D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.625D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.621D+00 :INFO : Block 3 0.106D+01 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 0.9991 Expected 0.0112 Next 0.0118 All 0.9994 :INFO : Bounds 0.561D-01 0.200D+00 0.846D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 3.668 RED 0.999 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.561D-01 0.118D-01 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.128D-03 ANGLE= 50.5 DEGREES :DIRB : |BROYD|= 0.419D-04 |PRATT|= 0.546D-03 ANGLE= 42.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533192 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555223 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191523 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.563 0.000 0.000 -145.563 partial forces :FOR003: 3.ATOM 16.398 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.398000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE371:371. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50071 *10**21 V / m**2 V20 TOT/SRF= 0.43363 -0.00871 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25035 0.00000 0.00000 -0.25035 0.00000 0.00000 0.00000 -0.25035 0.00000 0.00000 -0.25035 0.00000 0.00000 0.00000 0.50071 0.00000 0.00000 0.50071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75341 *10**21 V / m**2 V20 TOT/SRF= -4.11657 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37670 0.00000 0.00000 2.37670 0.00000 0.00000 0.00000 2.37670 0.00000 0.00000 2.37670 0.00000 0.00000 0.00000 -4.75341 0.00000 0.00000 -4.75341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.047 0.000 0.000 -694.047 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.400 0.000 0.000 -16.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391313E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391313E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545681E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545681E-02 :DEN : DENSITY INTEGRALS = -5974.759603 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46609 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503234 -3.5503234 -3.5423451 -3.5423451 -3.5407921 :EIG00006: -3.5389822 -2.9737377 -2.9733701 -2.1787991 -2.1787466 :EIG00011: -2.1782121 -2.1780575 -2.1772753 -2.1772753 -2.1771431 :EIG00016: -2.1771431 -2.1761539 -2.1761165 -0.4963107 -0.3971170 :EIG00021: -0.0042473 0.0929261 0.1390152 0.1390152 0.1749206 :EIG00026: 0.2346251 0.2346251 0.2748479 0.2943747 0.3495688 :EIG00031: 0.3574528 0.3574528 0.3965205 0.4764364 0.5779976 :EIG00036: 0.5779976 0.6146005 0.7297023 0.7630796 0.8250503 :EIG00041: 0.8250503 0.8257967 0.9270720 1.0974566 1.1368266 :EIG00046: 1.1368266 1.1624590 1.2066285 1.2195341 1.2195341 :EIG00051: 1.3338615 1.3739583 1.5010027 1.5082217 1.5082217 :EIG00056: 1.6336684 1.6336684 1.6420032 1.7083344 1.7083344 :EIG00061: 1.7564357 1.7744915 1.8146363 1.9697645 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178411 2.00000000 :BAN00025: 25 0.140775 0.207497 2.00000000 :BAN00026: 26 0.182058 0.245736 2.00000000 :BAN00027: 27 0.209364 0.252091 2.00000000 :BAN00028: 28 0.217610 0.298593 2.00000000 :BAN00029: 29 0.223779 0.316715 2.00000000 :BAN00030: 30 0.232053 0.349570 1.95524257 :BAN00031: 31 0.288486 0.367108 1.88896729 :BAN00032: 32 0.288569 0.371138 1.86194153 :BAN00033: 33 0.324007 0.460640 0.18066386 :BAN00034: 34 0.324757 0.484740 0.11318476 :BAN00035: 35 0.404412 0.577998 0.00000000 :BAN00036: 36 0.404436 0.578128 0.00000000 :BAN00037: 37 0.614601 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155377 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1562 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537472 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777086 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619328 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523713825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443731990 Ry :2S 001: 2S -59.370415136 Ry :2PP001: 2P* -51.072389642 Ry :2P 001: 2P -50.154986665 Ry :3S 001: 3S -6.037889781 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.484 0.000 0.000 548.484 :1S 002: 1S -860.283117004 Ry :2S 002: 2S -108.415044455 Ry :2PP002: 2P* -96.771656999 Ry :2P 002: 2P -94.084364722 Ry :3S 002: 3S -13.171772427 Ry :3PP002: 3P* -9.260718787 Ry :3P 002: 3P -8.891662698 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961701 0.000000 14883.124592 14889.086293 :RTO002: 2 39.161245 0.000000 34991.582984 35030.744229 :RTO003: 3 13.991957 0.000000 0.000000 13.991957 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507455 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491796 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193285 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533192 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555223 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191523 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007765 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004602 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001592 :DIS : CHARGE DISTANCE ( 0.0007765 for atom 1 spin 1) 0.0004653 :BIG check (qbig,qrms,qtot) 0.259D-03 0.374D-03 0.465D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.216D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.621D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.9935 Expected 0.0118 Next 0.0084 All 0.9940 :INFO : Bounds 0.564D-01 0.200D+00 0.119D+02 0.564D-01 :DIRM : MEMORY 8/8 RESCALE 3.650 RED 0.993 PRED 0.012 NEXT 0.008 :INFO : DMIXM and Projections 0.564D-01 0.839D-02 :DIRP : |BROYD|= 0.166D-04 |PRATT|= 0.127D-03 ANGLE= 143.5 DEGREES :DIRB : |BROYD|= 0.542D-04 |PRATT|= 0.546D-03 ANGLE= 150.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533126 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261281 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.563 0.000 0.000 -145.563 partial forces :FOR003: 3.ATOM 16.400 0.000 0.000 -16.400 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 -145.563 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.400 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 -145.563000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.400000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE372:372. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50064 *10**21 V / m**2 V20 TOT/SRF= 0.43357 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25032 0.00000 0.00000 -0.25032 0.00000 0.00000 0.00000 -0.25032 0.00000 0.00000 -0.25032 0.00000 0.00000 0.00000 0.50064 0.00000 0.00000 0.50064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75339 *10**21 V / m**2 V20 TOT/SRF= -4.11655 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37669 0.00000 0.00000 2.37669 0.00000 0.00000 0.00000 2.37669 0.00000 0.00000 2.37669 0.00000 0.00000 0.00000 -4.75339 0.00000 0.00000 -4.75339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.037 0.000 0.000 -694.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.400 0.000 0.000 -16.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391346E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391346E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058026E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545659E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545659E-02 :DEN : DENSITY INTEGRALS = -5974.759637 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54069 -0.46609 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503209 -3.5503209 -3.5423426 -3.5423426 -3.5407896 :EIG00006: -3.5389797 -2.9737371 -2.9733694 -2.1788005 -2.1787481 :EIG00011: -2.1782135 -2.1780589 -2.1772767 -2.1772767 -2.1771445 :EIG00016: -2.1771445 -2.1761552 -2.1761179 -0.4963111 -0.3971177 :EIG00021: -0.0042473 0.0929273 0.1390164 0.1390164 0.1749226 :EIG00026: 0.2346256 0.2346256 0.2748493 0.2943765 0.3495712 :EIG00031: 0.3574541 0.3574541 0.3965229 0.4764360 0.5779978 :EIG00036: 0.5779978 0.6146001 0.7297030 0.7630797 0.8250501 :EIG00041: 0.8250501 0.8257963 0.9270717 1.0974559 1.1368263 :EIG00046: 1.1368263 1.1624588 1.2066280 1.2195337 1.2195337 :EIG00051: 1.3338610 1.3739578 1.5010026 1.5082213 1.5082213 :EIG00056: 1.6336680 1.6336680 1.6420037 1.7083346 1.7083346 :EIG00061: 1.7564354 1.7744915 1.8146364 1.9697639 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125140 0.178411 2.00000000 :BAN00025: 25 0.140775 0.207498 2.00000000 :BAN00026: 26 0.182058 0.245737 2.00000000 :BAN00027: 27 0.209366 0.252093 2.00000000 :BAN00028: 28 0.217611 0.298595 2.00000000 :BAN00029: 29 0.223780 0.316716 2.00000000 :BAN00030: 30 0.232053 0.349572 1.95524504 :BAN00031: 31 0.288489 0.367109 1.88896139 :BAN00032: 32 0.288571 0.371139 1.86193941 :BAN00033: 33 0.324009 0.460641 0.18066708 :BAN00034: 34 0.324759 0.484741 0.11318709 :BAN00035: 35 0.404414 0.577998 0.00000000 :BAN00036: 36 0.404437 0.578128 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626728 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155358 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537511 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777071 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619331 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523684368 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443729927 Ry :2S 001: 2S -59.370412692 Ry :2PP001: 2P* -51.072387247 Ry :2P 001: 2P -50.154984265 Ry :3S 001: 3S -6.037887241 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.479 0.000 0.000 548.479 :1S 002: 1S -860.283118355 Ry :2S 002: 2S -108.415045778 Ry :2PP002: 2P* -96.771658320 Ry :2P 002: 2P -94.084366043 Ry :3S 002: 3S -13.171773857 Ry :3PP002: 3P* -9.260720215 Ry :3P 002: 3P -8.891664126 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961691 0.000000 14883.124507 14889.086198 :RTO002: 2 39.161267 0.000000 34991.582951 35030.744218 :RTO003: 3 13.991952 0.000000 0.000000 13.991952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507615 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545505 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491871 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193313 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533126 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007856 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004681 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001612 :DIS : CHARGE DISTANCE ( 0.0007856 for atom 1 spin 1) 0.0004716 :BIG check (qbig,qrms,qtot) 0.262D-03 0.379D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.219D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.628D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.626D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 1.0109 Expected 0.0084 Next 0.0080 All 1.0103 :INFO : Bounds 0.559D-01 0.200D+00 0.126D+02 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.632 RED 1.011 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.559D-01 0.797D-02 :DIRP : |BROYD|= 0.166D-05 |PRATT|= 0.126D-03 ANGLE= 74.3 DEGREES :DIRB : |BROYD|= 0.582D-05 |PRATT|= 0.546D-03 ANGLE= 91.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533124 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555261 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486647 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.558 0.000 0.000 -145.558 partial forces :FOR003: 3.ATOM 16.400 0.000 0.000 -16.400 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 -145.558 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.400 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 -145.558000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.400000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE373:373. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50063 *10**21 V / m**2 V20 TOT/SRF= 0.43356 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25032 0.00000 0.00000 -0.25032 0.00000 0.00000 0.00000 -0.25032 0.00000 0.00000 -0.25032 0.00000 0.00000 0.00000 0.50063 0.00000 0.00000 0.50063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75343 *10**21 V / m**2 V20 TOT/SRF= -4.11659 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37672 0.00000 0.00000 2.37672 0.00000 0.00000 0.00000 2.37672 0.00000 0.00000 2.37672 0.00000 0.00000 0.00000 -4.75343 0.00000 0.00000 -4.75343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.033 0.000 0.000 -694.033 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.400 0.000 0.000 -16.400 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391345E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391345E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058016E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545662E-02 :DEN : DENSITY INTEGRALS = -5974.759659 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54069 -0.46609 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503209 -3.5503209 -3.5423426 -3.5423426 -3.5407894 :EIG00006: -3.5389795 -2.9737373 -2.9733697 -2.1788002 -2.1787478 :EIG00011: -2.1782132 -2.1780586 -2.1772764 -2.1772764 -2.1771442 :EIG00016: -2.1771442 -2.1761550 -2.1761176 -0.4963111 -0.3971176 :EIG00021: -0.0042473 0.0929273 0.1390165 0.1390165 0.1749226 :EIG00026: 0.2346257 0.2346257 0.2748494 0.2943767 0.3495711 :EIG00031: 0.3574542 0.3574542 0.3965229 0.4764360 0.5779979 :EIG00036: 0.5779979 0.6146001 0.7297030 0.7630798 0.8250500 :EIG00041: 0.8250500 0.8257964 0.9270717 1.0974559 1.1368263 :EIG00046: 1.1368263 1.1624587 1.2066280 1.2195337 1.2195337 :EIG00051: 1.3338610 1.3739579 1.5010026 1.5082213 1.5082213 :EIG00056: 1.6336679 1.6336679 1.6420037 1.7083346 1.7083346 :EIG00061: 1.7564354 1.7744915 1.8146363 1.9697638 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125140 0.178411 2.00000000 :BAN00025: 25 0.140775 0.207498 2.00000000 :BAN00026: 26 0.182058 0.245737 2.00000000 :BAN00027: 27 0.209366 0.252093 2.00000000 :BAN00028: 28 0.217611 0.298595 2.00000000 :BAN00029: 29 0.223781 0.316716 2.00000000 :BAN00030: 30 0.232053 0.349572 1.95524492 :BAN00031: 31 0.288489 0.367109 1.88896177 :BAN00032: 32 0.288571 0.371139 1.86193939 :BAN00033: 33 0.324009 0.460641 0.18066682 :BAN00034: 34 0.324759 0.484741 0.11318710 :BAN00035: 35 0.404414 0.577998 0.00000000 :BAN00036: 36 0.404437 0.578128 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626728 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155355 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537557 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849900 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777072 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619331 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999992 :SUM : SUM OF EIGENVALUES = -94.523680422 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443729770 Ry :2S 001: 2S -59.370412601 Ry :2PP001: 2P* -51.072387148 Ry :2P 001: 2P -50.154984167 Ry :3S 001: 3S -6.037887176 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.477 0.000 0.000 548.477 :1S 002: 1S -860.283117855 Ry :2S 002: 2S -108.415045333 Ry :2PP002: 2P* -96.771657865 Ry :2P 002: 2P -94.084365589 Ry :3S 002: 3S -13.171773574 Ry :3PP002: 3P* -9.260719934 Ry :3P 002: 3P -8.891663849 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961690 0.000000 14883.124493 14889.086183 :RTO002: 2 39.161264 0.000000 34991.582960 35030.744224 :RTO003: 3 13.991953 0.000000 0.000000 13.991953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507612 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491868 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99689 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533124 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555261 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486647 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007871 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001613 :DIS : CHARGE DISTANCE ( 0.0007871 for atom 1 spin 1) 0.0004720 :BIG check (qbig,qrms,qtot) 0.262D-03 0.380D-03 0.472D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.219D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.628D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 1.0010 Expected 0.0080 Next 0.0077 All 1.0007 :INFO : Bounds 0.558D-01 0.200D+00 0.131D+02 0.558D-01 :DIRM : MEMORY 8/8 RESCALE 3.602 RED 1.001 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.558D-01 0.765D-02 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.125D-03 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.207D-04 |PRATT|= 0.546D-03 ANGLE= 79.9 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533208 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555243 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486632 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261279 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.556 0.000 0.000 -145.556 partial forces :FOR003: 3.ATOM 16.400 0.000 0.000 -16.400 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 -145.556 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.400 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 -145.556000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.400000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE374:374. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34428E+00 :EFG001: EFG = 0.50069 *10**21 V / m**2 V20 TOT/SRF= 0.43361 -0.00870 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25035 0.00000 0.00000 -0.25035 0.00000 0.00000 0.00000 -0.25035 0.00000 0.00000 -0.25035 0.00000 0.00000 0.00000 0.50069 0.00000 0.00000 0.50069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.75353 *10**21 V / m**2 V20 TOT/SRF= -4.11668 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37677 0.00000 0.00000 2.37677 0.00000 0.00000 0.00000 2.37677 0.00000 0.00000 2.37677 0.00000 0.00000 0.00000 -4.75353 0.00000 0.00000 -4.75353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51427E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00681 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.034 0.000 0.000 -694.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.399 0.000 0.000 -16.399 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391359E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391359E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545675E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545675E-02 :DEN : DENSITY INTEGRALS = -5974.759618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07459 0.54069 -0.46609 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503217 -3.5503217 -3.5423434 -3.5423434 -3.5407902 :EIG00006: -3.5389804 -2.9737372 -2.9733696 -2.1788003 -2.1787479 :EIG00011: -2.1782133 -2.1780587 -2.1772764 -2.1772764 -2.1771442 :EIG00016: -2.1771442 -2.1761550 -2.1761176 -0.4963108 -0.3971173 :EIG00021: -0.0042470 0.0929272 0.1390162 0.1390162 0.1749222 :EIG00026: 0.2346256 0.2346256 0.2748491 0.2943761 0.3495705 :EIG00031: 0.3574539 0.3574539 0.3965222 0.4764363 0.5779978 :EIG00036: 0.5779978 0.6146005 0.7297030 0.7630799 0.8250505 :EIG00041: 0.8250505 0.8257967 0.9270721 1.0974564 1.1368267 :EIG00046: 1.1368267 1.1624591 1.2066283 1.2195340 1.2195340 :EIG00051: 1.3338613 1.3739582 1.5010029 1.5082216 1.5082216 :EIG00056: 1.6336684 1.6336684 1.6420039 1.7083349 1.7083349 :EIG00061: 1.7564357 1.7744918 1.8146366 1.9697643 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125140 0.178411 2.00000000 :BAN00025: 25 0.140775 0.207498 2.00000000 :BAN00026: 26 0.182058 0.245737 2.00000000 :BAN00027: 27 0.209365 0.252092 2.00000000 :BAN00028: 28 0.217611 0.298594 2.00000000 :BAN00029: 29 0.223780 0.316716 2.00000000 :BAN00030: 30 0.232053 0.349571 1.95524413 :BAN00031: 31 0.288488 0.367109 1.88896357 :BAN00032: 32 0.288570 0.371139 1.86194001 :BAN00033: 33 0.324008 0.460641 0.18066607 :BAN00034: 34 0.324758 0.484741 0.11318622 :BAN00035: 35 0.404414 0.577998 0.00000000 :BAN00036: 36 0.404437 0.578128 0.00000000 :BAN00037: 37 0.614600 0.792991 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691343 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43082 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155364 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4111 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2627 1.2175 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5043 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.537526 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0200 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1242 1.6057 0.1385 0.0584 0.2463 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.777061 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619330 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130847 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523690575 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443730945 Ry :2S 001: 2S -59.370413796 Ry :2PP001: 2P* -51.072388344 Ry :2P 001: 2P -50.154985363 Ry :3S 001: 3S -6.037888018 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.477 0.000 0.000 548.477 :1S 002: 1S -860.283118003 Ry :2S 002: 2S -108.415045419 Ry :2PP002: 2P* -96.771657959 Ry :2P 002: 2P -94.084365682 Ry :3S 002: 3S -13.171773600 Ry :3PP002: 3P* -9.260719959 Ry :3P 002: 3P -8.891663872 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961691 0.000000 14883.124628 14889.086319 :RTO002: 2 39.161269 0.000000 34991.582925 35030.744194 :RTO003: 3 13.991953 0.000000 0.000000 13.991953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1545565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491853 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193303 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533208 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555243 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486632 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001611 :DIS : CHARGE DISTANCE ( 0.0007832 for atom 1 spin 1) 0.0004707 :BIG check (qbig,qrms,qtot) 0.261D-03 0.378D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.627D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.9963 Expected 0.0077 Next 0.4250 All 0.9975 :INFO : Bounds 0.560D-01 0.200D+00 0.235D+00 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 3.901 RED 0.996 PRED 0.008 NEXT 0.425 :INFO : DMIXM and Projections 0.560D-01 0.425D+00 :DIRP : |BROYD|= 0.255D-02 |PRATT|= 0.136D-03 ANGLE= 95.1 DEGREES :DIRB : |BROYD|= 0.718D-02 |PRATT|= 0.548D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7521314 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555682 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490870 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192792 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.557 0.000 0.000 -145.557 partial forces :FOR003: 3.ATOM 16.399 0.000 0.000 -16.399 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 -145.557 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.399 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 -145.557000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.399000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE375:375. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34405E+00 :EFG001: EFG = 0.48958 *10**21 V / m**2 V20 TOT/SRF= 0.42399 -0.00893 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24479 0.00000 0.00000 -0.24479 0.00000 0.00000 0.00000 -0.24479 0.00000 0.00000 -0.24479 0.00000 0.00000 0.00000 0.48958 0.00000 0.00000 0.48958 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14702E+00 :EFG002: EFG = -4.73091 *10**21 V / m**2 V20 TOT/SRF= -4.09709 0.00382 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36546 0.00000 0.00000 2.36546 0.00000 0.00000 0.00000 2.36546 0.00000 0.00000 2.36546 0.00000 0.00000 0.00000 -4.73091 0.00000 0.00000 -4.73091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51424E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09572 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.301 0.000 0.000 -695.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.325 0.000 0.000 -16.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391020E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391020E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545306E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545306E-02 :DEN : DENSITY INTEGRALS = -5974.763841 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60048 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54070 -0.46608 v5,v5c,v5x -1.36805 -0.60048 -0.76757 :VZERY:v0,v0c,v0x -0.68819 0.00000 -0.68819 v5,v5c,v5x -0.68819 0.00000 -0.68819 :VZERX:v0,v0c,v0x 0.00265 0.67803 -0.67538 v5,v5c,v5x 0.00265 0.67803 -0.67538 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503549 -3.5503549 -3.5423756 -3.5423756 -3.5408201 :EIG00006: -3.5390100 -2.9737849 -2.9734173 -2.1787014 -2.1786490 :EIG00011: -2.1781152 -2.1779606 -2.1771893 -2.1771893 -2.1770571 :EIG00016: -2.1770571 -2.1760713 -2.1760340 -0.4963642 -0.3971393 :EIG00021: -0.0043173 0.0928264 0.1389550 0.1389550 0.1748306 :EIG00026: 0.2345742 0.2345742 0.2747995 0.2943169 0.3495070 :EIG00031: 0.3573996 0.3573996 0.3964687 0.4764045 0.5779921 :EIG00036: 0.5779921 0.6145387 0.7296276 0.7630219 0.8249792 :EIG00041: 0.8249792 0.8257394 0.9270140 1.0974126 1.1367531 :EIG00046: 1.1367531 1.1623962 1.2065926 1.2194938 1.2194938 :EIG00051: 1.3338342 1.3739073 1.5009256 1.5081787 1.5081787 :EIG00056: 1.6336028 1.6336028 1.6418693 1.7082448 1.7082448 :EIG00061: 1.7563828 1.7743978 1.8145774 1.9697146 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125051 0.178368 2.00000000 :BAN00025: 25 0.140727 0.207455 2.00000000 :BAN00026: 26 0.182000 0.245682 2.00000000 :BAN00027: 27 0.209275 0.252016 2.00000000 :BAN00028: 28 0.217535 0.298534 2.00000000 :BAN00029: 29 0.223687 0.316662 2.00000000 :BAN00030: 30 0.231958 0.349508 1.95522091 :BAN00031: 31 0.288412 0.367051 1.88904405 :BAN00032: 32 0.288495 0.371078 1.86199743 :BAN00033: 33 0.323958 0.460604 0.18055367 :BAN00034: 34 0.324708 0.484700 0.11318394 :BAN00035: 35 0.404369 0.577992 0.00000000 :BAN00036: 36 0.404393 0.578122 0.00000000 :BAN00037: 37 0.614539 0.792942 0.00000000 :BAN00038: 38 0.626690 0.816480 0.00000000 :BAN00039: 39 0.691300 0.863184 0.00000000 Energy to separate low and high energystates: -0.05432 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155536 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4797 6.2266 0.0302 2.1447 4.3349 0.0000 1.3551 1.2628 1.2174 2.3912 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6736 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0973 0.4139 0.1355 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.539763 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849654 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0200 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1241 1.6055 0.1385 0.0584 0.2462 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.779979 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619322 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4240 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3114 0.1608 0.0644 0.1870 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130902 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524152252 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5254337334 = 26.162779573 sum_i Sigma_oo(i)*n(i)/2= 81.8008097706 *n/2= 81.7629685304 :EORB -0.622906180564 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443644603 Ry :2S 001: 2S -59.370328123 Ry :2PP001: 2P* -51.072301070 Ry :2P 001: 2P -50.154898276 Ry :3S 001: 3S -6.037910045 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.052 0.000 0.000 549.052 :1S 002: 1S -860.283039450 Ry :2S 002: 2S -108.414971919 Ry :2PP002: 2P* -96.771584842 Ry :2P 002: 2P -94.084292503 Ry :3S 002: 3S -13.171676838 Ry :3PP002: 3P* -9.260623786 Ry :3P 002: 3P -8.891567523 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962738 0.000000 14883.110947 14889.073685 :RTO002: 2 39.158815 0.000000 34991.577497 35030.736312 :RTO003: 3 13.992228 0.000000 0.000000 13.992228 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547281 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489406 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7521314 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1555682 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490870 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192792 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006207 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000917 :DIS : CHARGE DISTANCE ( 0.0006207 for atom 1 spin 1) 0.0002848 :BIG check (qbig,qrms,qtot) 0.207D-03 0.263D-03 0.285D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88378 DISTAN 0.284D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.453D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.174D+01 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 1.0539 Expected 0.4250 Next 0.7187 All 0.7677 :INFO : Bounds 0.729D-01 0.200D+00 0.139D+00 0.729D-01 :DIRM : MEMORY 8/8 RESCALE 3.741 RED 1.054 PRED 0.425 NEXT 0.719 :INFO : DMIXM and Projections 0.729D-01 0.719D+00 :DIRP : |BROYD|= 0.782D-03 |PRATT|= 0.221D-03 ANGLE= 28.1 DEGREES :DIRB : |BROYD|= 0.159D-02 |PRATT|= 0.547D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7527045 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489590 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192366 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.261289 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.249 0.000 0.000 -146.249 partial forces :FOR003: 3.ATOM 16.325 0.000 0.000 -16.325 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 -146.249 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.325 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 -146.249000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.325000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE376:376. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.49456 *10**21 V / m**2 V20 TOT/SRF= 0.42830 -0.00889 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24728 0.00000 0.00000 -0.24728 0.00000 0.00000 0.00000 -0.24728 0.00000 0.00000 -0.24728 0.00000 0.00000 0.00000 0.49456 0.00000 0.00000 0.49456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14704E+00 :EFG002: EFG = -4.73624 *10**21 V / m**2 V20 TOT/SRF= -4.10170 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36812 0.00000 0.00000 2.36812 0.00000 0.00000 0.00000 2.36812 0.00000 0.00000 2.36812 0.00000 0.00000 0.00000 -4.73624 0.00000 0.00000 -4.73624 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09572 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.381 0.000 0.000 -695.381 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.255 0.000 0.000 -16.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391920E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391920E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058323E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545597E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545597E-02 :DEN : DENSITY INTEGRALS = -5974.760287 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54076 -0.46610 v5,v5c,v5x -1.36815 -0.60055 -0.76760 :VZERY:v0,v0c,v0x -0.68821 0.00000 -0.68821 v5,v5c,v5x -0.68821 0.00000 -0.68821 :VZERX:v0,v0c,v0x 0.00269 0.67809 -0.67540 v5,v5c,v5x 0.00269 0.67809 -0.67540 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504177 -3.5504177 -3.5424391 -3.5424391 -3.5408972 :EIG00006: -3.5390873 -2.9737401 -2.9733725 -2.1787087 -2.1786563 :EIG00011: -2.1781223 -2.1779677 -2.1771927 -2.1771927 -2.1770605 :EIG00016: -2.1770605 -2.1760735 -2.1760361 -0.4963500 -0.3971272 :EIG00021: -0.0042968 0.0928187 0.1389293 0.1389293 0.1747958 :EIG00026: 0.2345644 0.2345644 0.2747659 0.2942684 0.3494578 :EIG00031: 0.3573698 0.3573698 0.3964162 0.4764220 0.5779787 :EIG00036: 0.5779787 0.6145619 0.7296228 0.7630282 0.8250094 :EIG00041: 0.8250094 0.8257539 0.9270367 1.0974542 1.1367817 :EIG00046: 1.1367817 1.1624219 1.2066171 1.2195141 1.2195141 :EIG00051: 1.3338528 1.3739261 1.5009509 1.5082040 1.5082040 :EIG00056: 1.6336345 1.6336345 1.6418853 1.7082622 1.7082622 :EIG00061: 1.7564036 1.7744165 1.8145939 1.9697529 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125051 0.178374 2.00000000 :BAN00025: 25 0.140720 0.207436 2.00000000 :BAN00026: 26 0.181991 0.245664 2.00000000 :BAN00027: 27 0.209243 0.251976 2.00000000 :BAN00028: 28 0.217501 0.298483 2.00000000 :BAN00029: 29 0.223662 0.316633 2.00000000 :BAN00030: 30 0.231970 0.349459 1.95516896 :BAN00031: 31 0.288365 0.367024 1.88915238 :BAN00032: 32 0.288448 0.371053 1.86204220 :BAN00033: 33 0.323900 0.460588 0.18051796 :BAN00034: 34 0.324651 0.484703 0.11311851 :BAN00035: 35 0.404327 0.577979 0.00000000 :BAN00036: 36 0.404351 0.578109 0.00000000 :BAN00037: 37 0.614562 0.792962 0.00000000 :BAN00038: 38 0.626711 0.816488 0.00000000 :BAN00039: 39 0.691305 0.863201 0.00000000 Energy to separate low and high energystates: -0.05430 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2266 0.0302 2.1447 4.3349 0.0000 1.3569 1.2647 1.2158 2.3892 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1561 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.528176 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849601 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0104 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1385 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.757370 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619296 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9491 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3114 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131088 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526375360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443762592 Ry :2S 001: 2S -59.370441102 Ry :2PP001: 2P* -51.072415196 Ry :2P 001: 2P -50.155012291 Ry :3S 001: 3S -6.037981888 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.076 0.000 0.000 549.076 :1S 002: 1S -860.283030986 Ry :2S 002: 2S -108.414963970 Ry :2PP002: 2P* -96.771576376 Ry :2P 002: 2P -94.084284113 Ry :3S 002: 3S -13.171682550 Ry :3PP002: 3P* -9.260629421 Ry :3P 002: 3P -8.891573346 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963506 0.000000 14883.119674 14889.083180 :RTO002: 2 39.158046 0.000000 34991.575149 35030.733195 :RTO003: 3 13.992031 0.000000 0.000000 13.992031 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488880 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192962 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7527045 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489590 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192366 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007961 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000784 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000735 :DIS : CHARGE DISTANCE ( 0.0007961 for atom 1 spin 1) 0.0003160 :BIG check (qbig,qrms,qtot) 0.265D-03 0.328D-03 0.316D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88447 DISTAN 0.198D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.680D-02 % :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.176D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 1.1692 Expected 0.7187 Next 0.4876 All 1.3992 :INFO : Bounds 0.521D-01 0.200D+00 0.205D+00 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.776 RED 1.169 PRED 0.719 NEXT 0.488 :INFO : DMIXM and Projections 0.521D-01 0.488D+00 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.111D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.355D-02 |PRATT|= 0.548D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532290 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554215 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487804 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191836 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277021 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.305 0.000 0.000 -146.305 partial forces :FOR003: 3.ATOM 16.255 0.000 0.000 -16.255 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.305 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.255 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.305000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.255000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE377:377. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.49997 *10**21 V / m**2 V20 TOT/SRF= 0.43298 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24998 0.00000 0.00000 -0.24998 0.00000 0.00000 0.00000 -0.24998 0.00000 0.00000 -0.24998 0.00000 0.00000 0.00000 0.49997 0.00000 0.00000 0.49997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74647 *10**21 V / m**2 V20 TOT/SRF= -4.11056 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37324 0.00000 0.00000 2.37324 0.00000 0.00000 0.00000 2.37324 0.00000 0.00000 2.37324 0.00000 0.00000 0.00000 -4.74647 0.00000 0.00000 -4.74647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.076 0.000 0.000 -695.076 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.299 0.000 0.000 -16.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391389E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391389E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057949E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057949E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545643E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545643E-02 :DEN : DENSITY INTEGRALS = -5974.757112 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54076 -0.60055 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07466 0.54076 -0.46610 v5,v5c,v5x -1.36821 -0.60055 -0.76766 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00274 0.67817 -0.67543 v5,v5c,v5x 0.00274 0.67817 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504301 -3.5504301 -3.5424521 -3.5424521 -3.5409101 :EIG00006: -3.5391003 -2.9737158 -2.9733481 -2.1787499 -2.1786975 :EIG00011: -2.1781631 -2.1780085 -2.1772291 -2.1772291 -2.1770969 :EIG00016: -2.1770969 -2.1761084 -2.1760710 -0.4963271 -0.3971170 :EIG00021: -0.0042685 0.0928506 0.1389431 0.1389431 0.1748151 :EIG00026: 0.2345791 0.2345791 0.2747725 0.2942758 0.3494615 :EIG00031: 0.3573786 0.3573786 0.3964144 0.4764350 0.5779740 :EIG00036: 0.5779740 0.6145894 0.7296470 0.7630500 0.8250393 :EIG00041: 0.8250393 0.8257796 0.9270610 1.0974762 1.1368144 :EIG00046: 1.1368144 1.1624490 1.2066339 1.2195319 1.2195319 :EIG00051: 1.3338643 1.3739493 1.5009835 1.5082219 1.5082219 :EIG00056: 1.6336639 1.6336639 1.6419411 1.7082974 1.7082974 :EIG00061: 1.7564270 1.7744571 1.8146143 1.9697768 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125082 0.178391 2.00000000 :BAN00025: 25 0.140734 0.207443 2.00000000 :BAN00026: 26 0.182008 0.245678 2.00000000 :BAN00027: 27 0.209263 0.251988 2.00000000 :BAN00028: 28 0.217517 0.298489 2.00000000 :BAN00029: 29 0.223688 0.316642 2.00000000 :BAN00030: 30 0.232006 0.349462 1.95515695 :BAN00031: 31 0.288377 0.367036 1.88916745 :BAN00032: 32 0.288460 0.371066 1.86203449 :BAN00033: 33 0.323899 0.460594 0.18054246 :BAN00034: 34 0.324650 0.484714 0.11309865 :BAN00035: 35 0.404327 0.577974 0.00000000 :BAN00036: 36 0.404351 0.578104 0.00000000 :BAN00037: 37 0.614589 0.792983 0.00000000 :BAN00038: 38 0.626727 0.816513 0.00000000 :BAN00039: 39 0.691318 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43078 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3569 1.2647 1.2159 2.3893 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1563 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.527100 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849655 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5593 1.0574 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6055 0.1385 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.756098 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619275 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1212 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131057 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526748894 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443832917 Ry :2S 001: 2S -59.370514341 Ry :2PP001: 2P* -51.072488878 Ry :2P 001: 2P -50.155085908 Ry :3S 001: 3S -6.037999942 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.978 0.000 0.000 548.978 :1S 002: 1S -860.283065512 Ry :2S 002: 2S -108.414996205 Ry :2PP002: 2P* -96.771608500 Ry :2P 002: 2P -94.084316256 Ry :3S 002: 3S -13.171723125 Ry :3PP002: 3P* -9.260669713 Ry :3P 002: 3P -8.891613679 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963085 0.000000 14883.124770 14889.087855 :RTO002: 2 39.159022 0.000000 34991.579414 35030.738436 :RTO003: 3 13.991892 0.000000 0.000000 13.991892 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508831 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547918 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489413 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192750 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532290 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554215 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487804 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191836 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005111 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001511 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000822 :DIS : CHARGE DISTANCE ( 0.0005111 for atom 1 spin 1) 0.0002481 :BIG check (qbig,qrms,qtot) 0.170D-03 0.220D-03 0.248D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88552 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.400D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.611D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.176D+01 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 0.6005 Expected 0.4876 Next 0.4554 All 0.5892 :INFO : Bounds 0.884D-01 0.200D+00 0.220D+00 0.884D-01 :DIRM : MEMORY 8/8 RESCALE 3.802 RED 0.601 PRED 0.488 NEXT 0.455 :INFO : DMIXM and Projections 0.884D-01 0.455D+00 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.116D-03 ANGLE= 69.2 DEGREES :DIRB : |BROYD|= 0.894D-03 |PRATT|= 0.548D-03 ANGLE= 51.5 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530561 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554083 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488535 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192102 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.098 0.000 0.000 -146.098 partial forces :FOR003: 3.ATOM 16.299 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.098 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.098000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.299000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE378:378. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.49996 *10**21 V / m**2 V20 TOT/SRF= 0.43298 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24998 0.00000 0.00000 -0.24998 0.00000 0.00000 0.00000 -0.24998 0.00000 0.00000 -0.24998 0.00000 0.00000 0.00000 0.49996 0.00000 0.00000 0.49996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74358 *10**21 V / m**2 V20 TOT/SRF= -4.10806 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37179 0.00000 0.00000 2.37179 0.00000 0.00000 0.00000 2.37179 0.00000 0.00000 2.37179 0.00000 0.00000 0.00000 -4.74358 0.00000 0.00000 -4.74358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11052 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11052 0.00000 0.00000 -0.11052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.754 0.000 0.000 -695.754 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.321 0.000 0.000 -16.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545160E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545160E-02 :DEN : DENSITY INTEGRALS = -5974.755322 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46610 v5,v5c,v5x -1.36824 -0.60057 -0.76766 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00273 0.67816 -0.67543 v5,v5c,v5x 0.00273 0.67816 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504845 -3.5504845 -3.5425067 -3.5425067 -3.5409630 :EIG00006: -3.5391533 -2.9737125 -2.9733448 -2.1787342 -2.1786818 :EIG00011: -2.1781473 -2.1779927 -2.1772158 -2.1772158 -2.1770836 :EIG00016: -2.1770836 -2.1760959 -2.1760585 -0.4963364 -0.3971197 :EIG00021: -0.0042835 0.0928139 0.1389095 0.1389095 0.1747635 :EIG00026: 0.2345565 0.2345565 0.2747371 0.2942328 0.3494082 :EIG00031: 0.3573424 0.3573424 0.3963600 0.4764279 0.5779592 :EIG00036: 0.5779592 0.6145816 0.7296207 0.7630354 0.8250263 :EIG00041: 0.8250263 0.8257727 0.9270508 1.0974756 1.1368049 :EIG00046: 1.1368049 1.1624394 1.2066311 1.2195264 1.2195264 :EIG00051: 1.3338591 1.3739433 1.5009708 1.5082133 1.5082133 :EIG00056: 1.6336554 1.6336554 1.6419169 1.7082767 1.7082767 :EIG00061: 1.7564202 1.7744432 1.8145949 1.9697744 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125053 0.178380 2.00000000 :BAN00025: 25 0.140714 0.207414 2.00000000 :BAN00026: 26 0.181983 0.245651 2.00000000 :BAN00027: 27 0.209214 0.251938 2.00000000 :BAN00028: 28 0.217475 0.298443 2.00000000 :BAN00029: 29 0.223647 0.316609 2.00000000 :BAN00030: 30 0.231983 0.349409 1.95511422 :BAN00031: 31 0.288327 0.367001 1.88926613 :BAN00032: 32 0.288409 0.371032 1.86207507 :BAN00033: 33 0.323849 0.460568 0.18048436 :BAN00034: 34 0.324600 0.484696 0.11306022 :BAN00035: 35 0.404286 0.577959 0.00000000 :BAN00036: 36 0.404310 0.578090 0.00000000 :BAN00037: 37 0.614582 0.792975 0.00000000 :BAN00038: 38 0.626719 0.816498 0.00000000 :BAN00039: 39 0.691302 0.863220 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155911 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2270 0.0302 2.1447 4.3349 0.0000 1.3570 1.2647 1.2159 2.3894 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1565 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.526886 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.756572 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619227 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131050 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527925950 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443865937 Ry :2S 001: 2S -59.370560493 Ry :2PP001: 2P* -51.072533344 Ry :2P 001: 2P -50.155130518 Ry :3S 001: 3S -6.038054459 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.368 0.000 0.000 549.368 :1S 002: 1S -860.283056699 Ry :2S 002: 2S -108.414988289 Ry :2PP002: 2P* -96.771600692 Ry :2P 002: 2P -94.084308431 Ry :3S 002: 3S -13.171708472 Ry :3PP002: 3P* -9.260655074 Ry :3P 002: 3P -8.891598938 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963309 0.000000 14883.119806 14889.083115 :RTO002: 2 39.158516 0.000000 34991.583760 35030.742275 :RTO003: 3 13.991875 0.000000 0.000000 13.991875 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1551035 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192271 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530561 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554083 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488535 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192102 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002716 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000197 :DIS : CHARGE DISTANCE ( 0.0002716 for atom 1 spin 1) 0.0001134 :BIG check (qbig,qrms,qtot) 0.905D-04 0.113D-03 0.113D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88542 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.263D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.603D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 0.7535 Expected 0.4554 Next 0.4951 All 0.6670 :INFO : Bounds 0.133D+00 0.200D+00 0.202D+00 0.133D+00 :DIRM : MEMORY 8/8 RESCALE 3.781 RED 0.753 PRED 0.455 NEXT 0.495 :INFO : DMIXM and Projections 0.133D+00 0.495D+00 :DIRP : |BROYD|= 0.478D-03 |PRATT|= 0.145D-03 ANGLE= 50.4 DEGREES :DIRB : |BROYD|= 0.168D-02 |PRATT|= 0.548D-03 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.133 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7530462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488599 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192232 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277109 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.386 0.000 0.000 -146.386 partial forces :FOR003: 3.ATOM 16.321 0.000 0.000 -16.321 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 -146.386 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.321 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 -146.386000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.321000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE379:379. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50183 *10**21 V / m**2 V20 TOT/SRF= 0.43460 -0.00884 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25092 0.00000 0.00000 -0.25092 0.00000 0.00000 0.00000 -0.25092 0.00000 0.00000 -0.25092 0.00000 0.00000 0.00000 0.50183 0.00000 0.00000 0.50183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.74117 *10**21 V / m**2 V20 TOT/SRF= -4.10598 0.00375 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37059 0.00000 0.00000 2.37059 0.00000 0.00000 0.00000 2.37059 0.00000 0.00000 2.37059 0.00000 0.00000 0.00000 -4.74117 0.00000 0.00000 -4.74117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.846 0.000 0.000 -695.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.348 0.000 0.000 -16.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386416E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386416E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058915E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058915E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544451E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544451E-02 :DEN : DENSITY INTEGRALS = -5974.755033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54077 -0.46610 v5,v5c,v5x -1.36827 -0.60058 -0.76769 :VZERY:v0,v0c,v0x -0.68823 0.00000 -0.68823 v5,v5c,v5x -0.68823 0.00000 -0.68823 :VZERX:v0,v0c,v0x 0.00273 0.67816 -0.67543 v5,v5c,v5x 0.00273 0.67816 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504993 -3.5504993 -3.5425215 -3.5425215 -3.5409841 :EIG00006: -3.5391745 -2.9736980 -2.9733304 -2.1787355 -2.1786831 :EIG00011: -2.1781484 -2.1779938 -2.1772183 -2.1772183 -2.1770861 :EIG00016: -2.1770861 -2.1760985 -2.1760612 -0.4963386 -0.3971210 :EIG00021: -0.0042861 0.0928067 0.1388976 0.1388976 0.1747500 :EIG00026: 0.2345488 0.2345488 0.2747248 0.2942179 0.3493958 :EIG00031: 0.3573299 0.3573299 0.3963456 0.4764258 0.5779532 :EIG00036: 0.5779532 0.6145819 0.7296176 0.7630336 0.8250246 :EIG00041: 0.8250246 0.8257720 0.9270509 1.0974800 1.1368056 :EIG00046: 1.1368056 1.1624403 1.2066324 1.2195266 1.2195266 :EIG00051: 1.3338582 1.3739419 1.5009723 1.5082119 1.5082119 :EIG00056: 1.6336554 1.6336554 1.6419156 1.7082733 1.7082733 :EIG00061: 1.7564211 1.7744419 1.8145903 1.9697790 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125048 0.178377 2.00000000 :BAN00025: 25 0.140707 0.207404 2.00000000 :BAN00026: 26 0.181976 0.245641 2.00000000 :BAN00027: 27 0.209201 0.251924 2.00000000 :BAN00028: 28 0.217462 0.298427 2.00000000 :BAN00029: 29 0.223635 0.316598 2.00000000 :BAN00030: 30 0.231979 0.349397 1.95510825 :BAN00031: 31 0.288313 0.366990 1.88926990 :BAN00032: 32 0.288395 0.371020 1.86208812 :BAN00033: 33 0.323830 0.460560 0.18048477 :BAN00034: 34 0.324581 0.484691 0.11304896 :BAN00035: 35 0.404274 0.577953 0.00000000 :BAN00036: 36 0.404298 0.578084 0.00000000 :BAN00037: 37 0.614582 0.792975 0.00000000 :BAN00038: 38 0.626719 0.816496 0.00000000 :BAN00039: 39 0.691298 0.863219 0.00000000 Energy to separate low and high energystates: -0.05429 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156021 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3570 1.2647 1.2159 2.3895 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1566 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.524469 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.756717 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619206 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131046 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528353351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443837633 Ry :2S 001: 2S -59.370554383 Ry :2PP001: 2P* -51.072524199 Ry :2P 001: 2P -50.155121638 Ry :3S 001: 3S -6.038071609 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.421 0.000 0.000 549.421 :1S 002: 1S -860.283056969 Ry :2S 002: 2S -108.414989935 Ry :2PP002: 2P* -96.771602123 Ry :2P 002: 2P -94.084309889 Ry :3S 002: 3S -13.171710710 Ry :3PP002: 3P* -9.260657249 Ry :3P 002: 3P -8.891601099 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963383 0.000000 14883.116071 14889.079454 :RTO002: 2 39.158495 0.000000 34991.588262 35030.746757 :RTO003: 3 13.991796 0.000000 0.000000 13.991796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7505099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552127 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487758 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192062 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7530462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488599 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192232 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001525 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000242 :DIS : CHARGE DISTANCE ( 0.0001525 for atom 1 spin 1) 0.0000883 :BIG check (qbig,qrms,qtot) 0.508D-04 0.726D-04 0.883D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88557 DISTAN 0.775D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.149D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.601D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 0.6728 Expected 0.4951 Next 0.5877 All 0.5829 :INFO : Bounds 0.227D+00 0.200D+00 0.170D+00 0.170D+00 :DIRM : MEMORY 8/8 RESCALE 3.688 RED 0.673 PRED 0.495 NEXT 0.588 :INFO : DMIXM and Projections 0.170D+00 0.588D+00 :DIRP : |BROYD|= 0.376D-03 |PRATT|= 0.139D-03 ANGLE= 49.4 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.409D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.170 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7531481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488400 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192248 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277131 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.425 0.000 0.000 -146.425 partial forces :FOR003: 3.ATOM 16.348 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.425 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.425000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.348000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE380:380. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50309 *10**21 V / m**2 V20 TOT/SRF= 0.43568 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25154 0.00000 0.00000 -0.25154 0.00000 0.00000 0.00000 -0.25154 0.00000 0.00000 -0.25154 0.00000 0.00000 0.00000 0.50309 0.00000 0.00000 0.50309 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73744 *10**21 V / m**2 V20 TOT/SRF= -4.10275 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36872 0.00000 0.00000 2.36872 0.00000 0.00000 0.00000 2.36872 0.00000 0.00000 2.36872 0.00000 0.00000 0.00000 -4.73744 0.00000 0.00000 -4.73744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11046 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11046 0.00000 0.00000 -0.11046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.462 0.000 0.000 -695.462 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.355 0.000 0.000 -16.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384146E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384146E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059249E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059249E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543929E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543929E-02 :DEN : DENSITY INTEGRALS = -5974.755383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54078 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54078 -0.46610 v5,v5c,v5x -1.36829 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00274 0.67818 -0.67544 v5,v5c,v5x 0.00274 0.67818 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505031 -3.5505031 -3.5425253 -3.5425253 -3.5409972 :EIG00006: -3.5391876 -2.9736847 -2.9733170 -2.1787359 -2.1786834 :EIG00011: -2.1781488 -2.1779942 -2.1772193 -2.1772193 -2.1770871 :EIG00016: -2.1770871 -2.1760996 -2.1760622 -0.4963355 -0.3971185 :EIG00021: -0.0042828 0.0928098 0.1388934 0.1388934 0.1747483 :EIG00026: 0.2345476 0.2345476 0.2747189 0.2942101 0.3493951 :EIG00031: 0.3573251 0.3573251 0.3963427 0.4764273 0.5779513 :EIG00036: 0.5779513 0.6145867 0.7296224 0.7630359 0.8250292 :EIG00041: 0.8250292 0.8257736 0.9270561 1.0974871 1.1368113 :EIG00046: 1.1368113 1.1624453 1.2066359 1.2195305 1.2195305 :EIG00051: 1.3338610 1.3739444 1.5009799 1.5082159 1.5082159 :EIG00056: 1.6336599 1.6336599 1.6419218 1.7082769 1.7082769 :EIG00061: 1.7564252 1.7744447 1.8145931 1.9697868 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125051 0.178379 2.00000000 :BAN00025: 25 0.140706 0.207400 2.00000000 :BAN00026: 26 0.181976 0.245639 2.00000000 :BAN00027: 27 0.209199 0.251919 2.00000000 :BAN00028: 28 0.217457 0.298419 2.00000000 :BAN00029: 29 0.223632 0.316593 2.00000000 :BAN00030: 30 0.231982 0.349396 1.95511185 :BAN00031: 31 0.288308 0.366985 1.88925001 :BAN00032: 32 0.288392 0.371016 1.86209362 :BAN00033: 33 0.323821 0.460558 0.18050110 :BAN00034: 34 0.324572 0.484692 0.11304342 :BAN00035: 35 0.404270 0.577951 0.00000000 :BAN00036: 36 0.404294 0.578082 0.00000000 :BAN00037: 37 0.614587 0.792979 0.00000000 :BAN00038: 38 0.626722 0.816501 0.00000000 :BAN00039: 39 0.691299 0.863223 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2647 1.2159 2.3896 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.521243 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849475 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.756682 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619192 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131043 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528432941 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443807065 Ry :2S 001: 2S -59.370540782 Ry :2PP001: 2P* -51.072508231 Ry :2P 001: 2P -50.155105881 Ry :3S 001: 3S -6.038078654 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.181 0.000 0.000 549.181 :1S 002: 1S -860.283051304 Ry :2S 002: 2S -108.414985787 Ry :2PP002: 2P* -96.771597615 Ry :2P 002: 2P -94.084305429 Ry :3S 002: 3S -13.171711706 Ry :3PP002: 3P* -9.260658211 Ry :3P 002: 3P -8.891602127 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963415 0.000000 14883.115328 14889.078743 :RTO002: 2 39.158584 0.000000 34991.589796 35030.748380 :RTO003: 3 13.991727 0.000000 0.000000 13.991727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487622 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191924 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7531481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488400 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192248 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000757 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000843 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000384 :DIS : CHARGE DISTANCE ( 0.0000843 for atom 2 spin 1) 0.0000661 :BIG check (qbig,qrms,qtot) 0.281D-04 0.488D-04 0.661D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88574 DISTAN 0.571D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.738D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.612D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 0.6277 Expected 0.5877 Next 0.3262 All 0.5247 :INFO : Bounds 0.324D+00 0.200D+00 0.307D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.484 RED 0.628 PRED 0.588 NEXT 0.326 :INFO : DMIXM and Projections 0.200D+00 0.326D+00 :DIRP : |BROYD|= 0.429D-03 |PRATT|= 0.113D-03 ANGLE= 13.3 DEGREES :DIRB : |BROYD|= 0.933D-03 |PRATT|= 0.251D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534198 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552958 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487900 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192043 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.281 0.000 0.000 -146.281 partial forces :FOR003: 3.ATOM 16.355 0.000 0.000 -16.355 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 -146.281 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.355 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 -146.281000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.355000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE381:381. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.50071 *10**21 V / m**2 V20 TOT/SRF= 0.43363 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25036 0.00000 0.00000 -0.25036 0.00000 0.00000 0.00000 -0.25036 0.00000 0.00000 -0.25036 0.00000 0.00000 0.00000 0.50071 0.00000 0.00000 0.50071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73061 *10**21 V / m**2 V20 TOT/SRF= -4.09683 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36531 0.00000 0.00000 2.36531 0.00000 0.00000 0.00000 2.36531 0.00000 0.00000 2.36531 0.00000 0.00000 0.00000 -4.73061 0.00000 0.00000 -4.73061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.426 0.000 0.000 -694.426 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544107E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544107E-02 :DEN : DENSITY INTEGRALS = -5974.756711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46612 v5,v5c,v5x -1.36830 -0.60058 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504919 -3.5504919 -3.5425141 -3.5425141 -3.5409939 :EIG00006: -3.5391842 -2.9736815 -2.9733138 -2.1787285 -2.1786761 :EIG00011: -2.1781417 -2.1779871 -2.1772122 -2.1772122 -2.1770800 :EIG00016: -2.1770800 -2.1760923 -2.1760549 -0.4963244 -0.3971090 :EIG00021: -0.0042715 0.0928241 0.1389014 0.1389014 0.1747605 :EIG00026: 0.2345565 0.2345565 0.2747240 0.2942141 0.3494084 :EIG00031: 0.3573332 0.3573332 0.3963544 0.4764352 0.5779583 :EIG00036: 0.5779583 0.6145970 0.7296355 0.7630435 0.8250426 :EIG00041: 0.8250426 0.8257786 0.9270680 1.0974978 1.1368230 :EIG00046: 1.1368230 1.1624551 1.2066429 1.2195399 1.2195399 :EIG00051: 1.3338710 1.3739530 1.5009938 1.5082286 1.5082286 :EIG00056: 1.6336708 1.6336708 1.6419334 1.7082893 1.7082893 :EIG00061: 1.7564337 1.7744511 1.8146071 1.9697982 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125064 0.178388 2.00000000 :BAN00025: 25 0.140714 0.207408 2.00000000 :BAN00026: 26 0.181985 0.245648 2.00000000 :BAN00027: 27 0.209210 0.251930 2.00000000 :BAN00028: 28 0.217465 0.298424 2.00000000 :BAN00029: 29 0.223640 0.316598 2.00000000 :BAN00030: 30 0.231994 0.349409 1.95512248 :BAN00031: 31 0.288317 0.366994 1.88922004 :BAN00032: 32 0.288402 0.371024 1.86209094 :BAN00033: 33 0.323828 0.460567 0.18052211 :BAN00034: 34 0.324579 0.484702 0.11304443 :BAN00035: 35 0.404278 0.577958 0.00000000 :BAN00036: 36 0.404302 0.578089 0.00000000 :BAN00037: 37 0.614597 0.792989 0.00000000 :BAN00038: 38 0.626733 0.816511 0.00000000 :BAN00039: 39 0.691309 0.863234 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156090 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2646 1.2159 2.3896 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.518830 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849480 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.756449 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619190 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131046 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527907981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443794029 Ry :2S 001: 2S -59.370524152 Ry :2PP001: 2P* -51.072491922 Ry :2P 001: 2P -50.155089555 Ry :3S 001: 3S -6.038069764 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.526 0.000 0.000 548.526 :1S 002: 1S -860.283034490 Ry :2S 002: 2S -108.414969354 Ry :2PP002: 2P* -96.771580881 Ry :2P 002: 2P -94.084288739 Ry :3S 002: 3S -13.171704441 Ry :3PP002: 3P* -9.260651005 Ry :3P 002: 3P -8.891595083 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963420 0.000000 14883.121435 14889.084855 :RTO002: 2 39.158739 0.000000 34991.583575 35030.742314 :RTO003: 3 13.991726 0.000000 0.000000 13.991726 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191898 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534198 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552958 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487900 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192043 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000100 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000251 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000150 :DIS : CHARGE DISTANCE ( 0.0000251 for atom 2 spin 1) 0.0000167 :BIG check (qbig,qrms,qtot) 0.836D-05 0.126D-04 0.167D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88579 DISTAN 0.188D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.380D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.613D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.4322 Expected 0.3262 Next 0.3891 All 0.4840 :INFO : Bounds 0.400D+00 0.200D+00 0.257D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.422 RED 0.432 PRED 0.326 NEXT 0.389 :INFO : DMIXM and Projections 0.200D+00 0.389D+00 :DIRP : |BROYD|= 0.725D-04 |PRATT|= 0.366D-04 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.163D-03 |PRATT|= 0.121D-03 ANGLE= 58.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487790 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191983 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.900 0.000 0.000 -145.900 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.900 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.900000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE382:382. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.49963 *10**21 V / m**2 V20 TOT/SRF= 0.43269 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24981 0.00000 0.00000 -0.24981 0.00000 0.00000 0.00000 -0.24981 0.00000 0.00000 -0.24981 0.00000 0.00000 0.00000 0.49963 0.00000 0.00000 0.49963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72947 *10**21 V / m**2 V20 TOT/SRF= -4.09585 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36474 0.00000 0.00000 2.36474 0.00000 0.00000 0.00000 2.36474 0.00000 0.00000 2.36474 0.00000 0.00000 0.00000 -4.72947 0.00000 0.00000 -4.72947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.418 0.000 0.000 -694.418 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059442E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059442E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544210E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544210E-02 :DEN : DENSITY INTEGRALS = -5974.756897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54081 -0.46612 v5,v5c,v5x -1.36831 -0.60058 -0.76772 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504885 -3.5504885 -3.5425106 -3.5425106 -3.5409884 :EIG00006: -3.5391787 -2.9736816 -2.9733140 -2.1787289 -2.1786765 :EIG00011: -2.1781422 -2.1779876 -2.1772127 -2.1772127 -2.1770806 :EIG00016: -2.1770806 -2.1760929 -2.1760555 -0.4963225 -0.3971072 :EIG00021: -0.0042690 0.0928269 0.1389047 0.1389047 0.1747633 :EIG00026: 0.2345593 0.2345593 0.2747280 0.2942184 0.3494116 :EIG00031: 0.3573368 0.3573368 0.3963574 0.4764372 0.5779610 :EIG00036: 0.5779610 0.6145990 0.7296381 0.7630465 0.8250452 :EIG00041: 0.8250452 0.8257810 0.9270706 1.0975002 1.1368256 :EIG00046: 1.1368256 1.1624578 1.2066448 1.2195421 1.2195421 :EIG00051: 1.3338734 1.3739551 1.5009962 1.5082311 1.5082311 :EIG00056: 1.6336733 1.6336733 1.6419358 1.7082922 1.7082922 :EIG00061: 1.7564366 1.7744533 1.8146101 1.9698006 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125066 0.178390 2.00000000 :BAN00025: 25 0.140717 0.207411 2.00000000 :BAN00026: 26 0.181988 0.245651 2.00000000 :BAN00027: 27 0.209213 0.251933 2.00000000 :BAN00028: 28 0.217469 0.298429 2.00000000 :BAN00029: 29 0.223644 0.316602 2.00000000 :BAN00030: 30 0.231997 0.349412 1.95512247 :BAN00031: 31 0.288321 0.366997 1.88922159 :BAN00032: 32 0.288405 0.371028 1.86209053 :BAN00033: 33 0.323833 0.460570 0.18052005 :BAN00034: 34 0.324584 0.484704 0.11304537 :BAN00035: 35 0.404282 0.577961 0.00000000 :BAN00036: 36 0.404306 0.578092 0.00000000 :BAN00037: 37 0.614599 0.792991 0.00000000 :BAN00038: 38 0.626735 0.816513 0.00000000 :BAN00039: 39 0.691312 0.863236 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2647 1.2159 2.3896 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.519455 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849486 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.756455 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619191 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131048 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527787267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443790437 Ry :2S 001: 2S -59.370519075 Ry :2PP001: 2P* -51.072487015 Ry :2P 001: 2P -50.155084636 Ry :3S 001: 3S -6.038065498 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.521 0.000 0.000 548.521 :1S 002: 1S -860.283036728 Ry :2S 002: 2S -108.414970779 Ry :2PP002: 2P* -96.771582429 Ry :2P 002: 2P -94.084290272 Ry :3S 002: 3S -13.171705084 Ry :3PP002: 3P* -9.260651643 Ry :3P 002: 3P -8.891595707 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963417 0.000000 14883.122582 14889.085999 :RTO002: 2 39.158791 0.000000 34991.582647 35030.741437 :RTO003: 3 13.991731 0.000000 0.000000 13.991731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504330 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552697 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487727 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191908 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487790 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191983 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000246 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000086 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000075 :DIS : CHARGE DISTANCE ( 0.0000246 for atom 1 spin 1) 0.0000136 :BIG check (qbig,qrms,qtot) 0.821D-05 0.111D-04 0.136D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.137D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.372D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.607D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.8643 Expected 0.3891 Next 0.1574 All 0.9590 :INFO : Bounds 0.200D+00 0.200D+00 0.635D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.413 RED 0.864 PRED 0.389 NEXT 0.157 :INFO : DMIXM and Projections 0.200D+00 0.157D+00 :DIRP : |BROYD|= 0.650D-04 |PRATT|= 0.267D-04 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.199D-03 |PRATT|= 0.116D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552841 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487718 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191925 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.897 0.000 0.000 -145.897 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.897 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.897000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE383:383. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.49876 *10**21 V / m**2 V20 TOT/SRF= 0.43194 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24938 0.00000 0.00000 -0.24938 0.00000 0.00000 0.00000 -0.24938 0.00000 0.00000 -0.24938 0.00000 0.00000 0.00000 0.49876 0.00000 0.00000 0.49876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72870 *10**21 V / m**2 V20 TOT/SRF= -4.09518 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36435 0.00000 0.00000 2.36435 0.00000 0.00000 0.00000 2.36435 0.00000 0.00000 2.36435 0.00000 0.00000 0.00000 -4.72870 0.00000 0.00000 -4.72870 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.558 0.000 0.000 -694.558 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.305 0.000 0.000 -16.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383803E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383803E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544314E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544314E-02 :DEN : DENSITY INTEGRALS = -5974.756942 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46612 v5,v5c,v5x -1.36831 -0.60059 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504871 -3.5504871 -3.5425093 -3.5425093 -3.5409839 :EIG00006: -3.5391742 -2.9736829 -2.9733152 -2.1787292 -2.1786768 :EIG00011: -2.1781425 -2.1779879 -2.1772134 -2.1772134 -2.1770812 :EIG00016: -2.1770812 -2.1760936 -2.1760562 -0.4963207 -0.3971056 :EIG00021: -0.0042671 0.0928285 0.1389073 0.1389073 0.1747646 :EIG00026: 0.2345616 0.2345616 0.2747314 0.2942223 0.3494129 :EIG00031: 0.3573395 0.3573395 0.3963584 0.4764390 0.5779634 :EIG00036: 0.5779634 0.6146008 0.7296399 0.7630494 0.8250468 :EIG00041: 0.8250468 0.8257841 0.9270724 1.0975017 1.1368277 :EIG00046: 1.1368277 1.1624600 1.2066467 1.2195441 1.2195441 :EIG00051: 1.3338754 1.3739573 1.5009979 1.5082326 1.5082326 :EIG00056: 1.6336753 1.6336753 1.6419381 1.7082945 1.7082945 :EIG00061: 1.7564394 1.7744559 1.8146118 1.9698022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125068 0.178392 2.00000000 :BAN00025: 25 0.140719 0.207413 2.00000000 :BAN00026: 26 0.181990 0.245653 2.00000000 :BAN00027: 27 0.209215 0.251935 2.00000000 :BAN00028: 28 0.217472 0.298432 2.00000000 :BAN00029: 29 0.223647 0.316605 2.00000000 :BAN00030: 30 0.231999 0.349414 1.95512002 :BAN00031: 31 0.288324 0.367000 1.88922885 :BAN00032: 32 0.288408 0.371031 1.86209124 :BAN00033: 33 0.323836 0.460572 0.18051483 :BAN00034: 34 0.324587 0.484706 0.11304506 :BAN00035: 35 0.404284 0.577963 0.00000000 :BAN00036: 36 0.404308 0.578094 0.00000000 :BAN00037: 37 0.614601 0.792993 0.00000000 :BAN00038: 38 0.626737 0.816515 0.00000000 :BAN00039: 39 0.691314 0.863238 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2647 1.2159 2.3896 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.520381 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.756511 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619191 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131049 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527711697 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443789374 Ry :2S 001: 2S -59.370517363 Ry :2PP001: 2P* -51.072485399 Ry :2P 001: 2P -50.155083011 Ry :3S 001: 3S -6.038063110 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.612 0.000 0.000 548.612 :1S 002: 1S -860.283040412 Ry :2S 002: 2S -108.414973494 Ry :2PP002: 2P* -96.771585324 Ry :2P 002: 2P -94.084293144 Ry :3S 002: 3S -13.171705745 Ry :3PP002: 3P* -9.260652293 Ry :3P 002: 3P -8.891596322 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963410 0.000000 14883.123142 14889.086553 :RTO002: 2 39.158817 0.000000 34991.582568 35030.741385 :RTO003: 3 13.991739 0.000000 0.000000 13.991739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504351 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552651 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487755 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191915 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552841 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487718 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191925 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000282 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000029 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000012 :DIS : CHARGE DISTANCE ( 0.0000282 for atom 1 spin 1) 0.0000108 :BIG check (qbig,qrms,qtot) 0.941D-05 0.116D-04 0.108D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.772D-04 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.293D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.201D+01 :INFO : Block 2 0.597D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.6839 Expected 0.1574 Next 0.1448 All 0.7768 :INFO : Bounds 0.257D+00 0.200D+00 0.691D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.449 RED 0.684 PRED 0.157 NEXT 0.145 :INFO : DMIXM and Projections 0.200D+00 0.145D+00 :DIRP : |BROYD|= 0.248D-04 |PRATT|= 0.152D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.975D-04 |PRATT|= 0.901D-04 ANGLE= 32.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535104 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552825 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487715 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277148 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.946 0.000 0.000 -145.946 partial forces :FOR003: 3.ATOM 16.305 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.946 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.946000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.305000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE384:384. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.49885 *10**21 V / m**2 V20 TOT/SRF= 0.43201 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24942 0.00000 0.00000 -0.24942 0.00000 0.00000 0.00000 -0.24942 0.00000 0.00000 -0.24942 0.00000 0.00000 0.00000 0.49885 0.00000 0.00000 0.49885 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72838 *10**21 V / m**2 V20 TOT/SRF= -4.09490 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36419 0.00000 0.00000 2.36419 0.00000 0.00000 0.00000 2.36419 0.00000 0.00000 2.36419 0.00000 0.00000 0.00000 -4.72838 0.00000 0.00000 -4.72838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.585 0.000 0.000 -694.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.309 0.000 0.000 -16.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059696E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059696E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544347E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544347E-02 :DEN : DENSITY INTEGRALS = -5974.756949 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46612 v5,v5c,v5x -1.36831 -0.60059 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504879 -3.5504879 -3.5425102 -3.5425102 -3.5409849 :EIG00006: -3.5391752 -2.9736839 -2.9733162 -2.1787279 -2.1786755 :EIG00011: -2.1781412 -2.1779866 -2.1772122 -2.1772122 -2.1770800 :EIG00016: -2.1770800 -2.1760925 -2.1760551 -0.4963198 -0.3971047 :EIG00021: -0.0042667 0.0928288 0.1389075 0.1389075 0.1747643 :EIG00026: 0.2345620 0.2345620 0.2747311 0.2942220 0.3494124 :EIG00031: 0.3573394 0.3573394 0.3963577 0.4764393 0.5779636 :EIG00036: 0.5779636 0.6146015 0.7296403 0.7630497 0.8250471 :EIG00041: 0.8250471 0.8257848 0.9270727 1.0975017 1.1368282 :EIG00046: 1.1368282 1.1624602 1.2066471 1.2195446 1.2195446 :EIG00051: 1.3338758 1.3739582 1.5009984 1.5082328 1.5082328 :EIG00056: 1.6336756 1.6336756 1.6419390 1.7082949 1.7082949 :EIG00061: 1.7564399 1.7744565 1.8146118 1.9698022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125068 0.178393 2.00000000 :BAN00025: 25 0.140719 0.207413 2.00000000 :BAN00026: 26 0.181990 0.245653 2.00000000 :BAN00027: 27 0.209215 0.251935 2.00000000 :BAN00028: 28 0.217471 0.298432 2.00000000 :BAN00029: 29 0.223647 0.316605 2.00000000 :BAN00030: 30 0.231999 0.349413 1.95511917 :BAN00031: 31 0.288323 0.367000 1.88923006 :BAN00032: 32 0.288408 0.371031 1.86209176 :BAN00033: 33 0.323835 0.460572 0.18051486 :BAN00034: 34 0.324586 0.484706 0.11304414 :BAN00035: 35 0.404284 0.577964 0.00000000 :BAN00036: 36 0.404308 0.578094 0.00000000 :BAN00037: 37 0.614602 0.792993 0.00000000 :BAN00038: 38 0.626737 0.816515 0.00000000 :BAN00039: 39 0.691314 0.863239 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2647 1.2159 2.3896 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.520303 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849485 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.756525 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619191 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131049 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527696830 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5367203405 = 26.164363847 sum_i Sigma_oo(i)*n(i)/2= 81.8108674569 *n/2= 81.8732913809 :EORB -0.637464241108 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443791946 Ry :2S 001: 2S -59.370519845 Ry :2PP001: 2P* -51.072487920 Ry :2P 001: 2P -50.155085528 Ry :3S 001: 3S -6.038064134 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.632 0.000 0.000 548.632 :1S 002: 1S -860.283039203 Ry :2S 002: 2S -108.414972276 Ry :2PP002: 2P* -96.771584113 Ry :2P 002: 2P -94.084291932 Ry :3S 002: 3S -13.171704471 Ry :3PP002: 3P* -9.260651025 Ry :3P 002: 3P -8.891595055 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963406 0.000000 14883.123251 14889.086656 :RTO002: 2 39.158798 0.000000 34991.582635 35030.741433 :RTO003: 3 13.991744 0.000000 0.000000 13.991744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504283 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552722 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191912 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535104 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552825 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487715 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000174 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000009 :DIS : CHARGE DISTANCE ( 0.0000174 for atom 1 spin 1) 0.0000064 :BIG check (qbig,qrms,qtot) 0.581D-05 0.713D-05 0.637D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.560D-04 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.195D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.6961 Expected 0.1448 Next 0.2358 All 0.6674 :INFO : Bounds 0.300D+00 0.200D+00 0.424D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.604 RED 0.696 PRED 0.145 NEXT 0.236 :INFO : DMIXM and Projections 0.200D+00 0.236D+00 :DIRP : |BROYD|= 0.516D-04 |PRATT|= 0.115D-04 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.220D-03 |PRATT|= 0.602D-04 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535253 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.277150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.953 0.000 0.000 -145.953 partial forces :FOR003: 3.ATOM 16.309 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.953 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.953000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.309000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE385:385. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.49908 *10**21 V / m**2 V20 TOT/SRF= 0.43221 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24954 0.00000 0.00000 -0.24954 0.00000 0.00000 0.00000 -0.24954 0.00000 0.00000 -0.24954 0.00000 0.00000 0.00000 0.49908 0.00000 0.00000 0.49908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72781 *10**21 V / m**2 V20 TOT/SRF= -4.09441 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36391 0.00000 0.00000 2.36391 0.00000 0.00000 0.00000 2.36391 0.00000 0.00000 2.36391 0.00000 0.00000 0.00000 -4.72781 0.00000 0.00000 -4.72781 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.640 0.000 0.000 -694.640 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.314 0.000 0.000 -16.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383544E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383544E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059832E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059832E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544391E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544391E-02 :DEN : DENSITY INTEGRALS = -5974.756906 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36832 -0.60058 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504893 -3.5504893 -3.5425116 -3.5425116 -3.5409866 :EIG00006: -3.5391770 -2.9736843 -2.9733167 -2.1787267 -2.1786743 :EIG00011: -2.1781400 -2.1779854 -2.1772112 -2.1772112 -2.1770791 :EIG00016: -2.1770791 -2.1760915 -2.1760542 -0.4963185 -0.3971036 :EIG00021: -0.0042661 0.0928295 0.1389076 0.1389076 0.1747640 :EIG00026: 0.2345624 0.2345624 0.2747306 0.2942215 0.3494118 :EIG00031: 0.3573391 0.3573391 0.3963565 0.4764399 0.5779636 :EIG00036: 0.5779636 0.6146026 0.7296409 0.7630503 0.8250477 :EIG00041: 0.8250477 0.8257860 0.9270732 1.0975018 1.1368291 :EIG00046: 1.1368291 1.1624606 1.2066478 1.2195454 1.2195454 :EIG00051: 1.3338764 1.3739594 1.5009994 1.5082332 1.5082332 :EIG00056: 1.6336762 1.6336762 1.6419406 1.7082957 1.7082957 :EIG00061: 1.7564407 1.7744577 1.8146118 1.9698025 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125069 0.178394 2.00000000 :BAN00025: 25 0.140720 0.207413 2.00000000 :BAN00026: 26 0.181991 0.245654 2.00000000 :BAN00027: 27 0.209215 0.251934 2.00000000 :BAN00028: 28 0.217471 0.298431 2.00000000 :BAN00029: 29 0.223647 0.316605 2.00000000 :BAN00030: 30 0.232000 0.349413 1.95511800 :BAN00031: 31 0.288323 0.367000 1.88923117 :BAN00032: 32 0.288407 0.371031 1.86209259 :BAN00033: 33 0.323834 0.460572 0.18051554 :BAN00034: 34 0.324585 0.484707 0.11304269 :BAN00035: 35 0.404283 0.577964 0.00000000 :BAN00036: 36 0.404307 0.578094 0.00000000 :BAN00037: 37 0.614603 0.792994 0.00000000 :BAN00038: 38 0.626737 0.816516 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157039 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2162 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.586877 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766163 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619030 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528678523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443795801 Ry :2S 001: 2S -59.370523921 Ry :2PP001: 2P* -51.072492013 Ry :2P 001: 2P -50.155089619 Ry :3S 001: 3S -6.038065860 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.673 0.000 0.000 548.673 :1S 002: 1S -860.283038358 Ry :2S 002: 2S -108.414971362 Ry :2PP002: 2P* -96.771583215 Ry :2P 002: 2P -94.084291033 Ry :3S 002: 3S -13.171703421 Ry :3PP002: 3P* -9.260649980 Ry :3P 002: 3P -8.891594012 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962778 0.000000 14883.123449 14889.086227 :RTO002: 2 39.156816 0.000000 34991.582752 35030.739569 :RTO003: 3 13.991687 0.000000 0.000000 13.991687 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7494941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562312 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484418 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535253 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007415 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002944 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001437 :DIS : CHARGE DISTANCE ( 0.0007415 for atom 1 spin 1) 0.0003932 :BIG check (qbig,qrms,qtot) 0.247D-03 0.331D-03 0.393D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.571D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.212D+01 :INFO : Block 2 0.594D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 25.9890 Expected 0.2358 Next 0.0220 All 29.0193 :INFO : Bounds 0.100D+00 0.200D+00 0.454D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.640 RED 25.989 PRED 0.236 NEXT 0.022 :INFO : DMIXM and Projections 0.100D+00 0.220D-01 :DIRP : |BROYD|= 0.502D-04 |PRATT|= 0.129D-03 ANGLE= 96.7 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.874D-03 ANGLE= 90.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487724 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.967 0.000 0.000 -145.967 partial forces :FOR003: 3.ATOM 16.314 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.967 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.967000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.314000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE386:386. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.49892 *10**21 V / m**2 V20 TOT/SRF= 0.43208 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24946 0.00000 0.00000 -0.24946 0.00000 0.00000 0.00000 -0.24946 0.00000 0.00000 -0.24946 0.00000 0.00000 0.00000 0.49892 0.00000 0.00000 0.49892 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72797 *10**21 V / m**2 V20 TOT/SRF= -4.09454 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36398 0.00000 0.00000 2.36398 0.00000 0.00000 0.00000 2.36398 0.00000 0.00000 2.36398 0.00000 0.00000 0.00000 -4.72797 0.00000 0.00000 -4.72797 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.587 0.000 0.000 -694.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.312 0.000 0.000 -16.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059760E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059760E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544271E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544271E-02 :DEN : DENSITY INTEGRALS = -5974.756897 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46612 v5,v5c,v5x -1.36832 -0.60059 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504899 -3.5504899 -3.5425121 -3.5425121 -3.5409872 :EIG00006: -3.5391776 -2.9736826 -2.9733150 -2.1787280 -2.1786756 :EIG00011: -2.1781413 -2.1779867 -2.1772125 -2.1772125 -2.1770803 :EIG00016: -2.1770803 -2.1760928 -2.1760554 -0.4963200 -0.3971048 :EIG00021: -0.0042671 0.0928279 0.1389061 0.1389061 0.1747626 :EIG00026: 0.2345611 0.2345611 0.2747297 0.2942204 0.3494108 :EIG00031: 0.3573379 0.3573379 0.3963557 0.4764390 0.5779629 :EIG00036: 0.5779629 0.6146015 0.7296398 0.7630495 0.8250468 :EIG00041: 0.8250468 0.8257848 0.9270727 1.0975020 1.1368282 :EIG00046: 1.1368282 1.1624602 1.2066472 1.2195446 1.2195446 :EIG00051: 1.3338757 1.3739581 1.5009985 1.5082326 1.5082326 :EIG00056: 1.6336755 1.6336755 1.6419389 1.7082945 1.7082945 :EIG00061: 1.7564400 1.7744564 1.8146111 1.9698026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125068 0.178393 2.00000000 :BAN00025: 25 0.140719 0.207412 2.00000000 :BAN00026: 26 0.181989 0.245652 2.00000000 :BAN00027: 27 0.209213 0.251933 2.00000000 :BAN00028: 28 0.217470 0.298430 2.00000000 :BAN00029: 29 0.223646 0.316604 2.00000000 :BAN00030: 30 0.231999 0.349412 1.95511813 :BAN00031: 31 0.288322 0.366998 1.88923157 :BAN00032: 32 0.288406 0.371029 1.86209334 :BAN00033: 33 0.323833 0.460571 0.18051424 :BAN00034: 34 0.324584 0.484706 0.11304271 :BAN00035: 35 0.404282 0.577963 0.00000000 :BAN00036: 36 0.404306 0.578093 0.00000000 :BAN00037: 37 0.614602 0.792993 0.00000000 :BAN00038: 38 0.626737 0.816515 0.00000000 :BAN00039: 39 0.691314 0.863239 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84235 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2162 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.586878 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.766185 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619028 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528739194 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443789253 Ry :2S 001: 2S -59.370519549 Ry :2PP001: 2P* -51.072487299 Ry :2P 001: 2P -50.155084936 Ry :3S 001: 3S -6.038066244 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.633 0.000 0.000 548.633 :1S 002: 1S -860.283039526 Ry :2S 002: 2S -108.414972677 Ry :2PP002: 2P* -96.771584505 Ry :2P 002: 2P -94.084292325 Ry :3S 002: 3S -13.171704739 Ry :3PP002: 3P* -9.260651286 Ry :3P 002: 3P -8.891595311 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962795 0.000000 14883.122864 14889.085660 :RTO002: 2 39.156825 0.000000 34991.583093 35030.739918 :RTO003: 3 13.991679 0.000000 0.000000 13.991679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7494932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484416 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190281 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487724 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007403 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002989 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001490 :DIS : CHARGE DISTANCE ( 0.0007403 for atom 1 spin 1) 0.0003961 :BIG check (qbig,qrms,qtot) 0.247D-03 0.332D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.569D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.596D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0017 Expected 0.0220 Next 0.0083 All 0.9970 :INFO : Bounds 0.100D+00 0.200D+00 0.121D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.683 RED 1.002 PRED 0.022 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.830D-02 :DIRP : |BROYD|= 0.538D-04 |PRATT|= 0.132D-03 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.874D-03 ANGLE= 84.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535241 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552807 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487683 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191890 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.954 0.000 0.000 -145.954 partial forces :FOR003: 3.ATOM 16.312 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.954 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.312000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE387:387. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.49945 *10**21 V / m**2 V20 TOT/SRF= 0.43254 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24972 0.00000 0.00000 -0.24972 0.00000 0.00000 0.00000 -0.24972 0.00000 0.00000 -0.24972 0.00000 0.00000 0.00000 0.49945 0.00000 0.00000 0.49945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72811 *10**21 V / m**2 V20 TOT/SRF= -4.09467 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36406 0.00000 0.00000 2.36406 0.00000 0.00000 0.00000 2.36406 0.00000 0.00000 2.36406 0.00000 0.00000 0.00000 -4.72811 0.00000 0.00000 -4.72811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.613 0.000 0.000 -694.613 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.312 0.000 0.000 -16.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544379E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544379E-02 :DEN : DENSITY INTEGRALS = -5974.756911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36831 -0.60058 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504888 -3.5504888 -3.5425111 -3.5425111 -3.5409872 :EIG00006: -3.5391776 -2.9736833 -2.9733156 -2.1787272 -2.1786747 :EIG00011: -2.1781404 -2.1779858 -2.1772115 -2.1772115 -2.1770793 :EIG00016: -2.1770793 -2.1760917 -2.1760544 -0.4963188 -0.3971039 :EIG00021: -0.0042661 0.0928298 0.1389074 0.1389074 0.1747646 :EIG00026: 0.2345622 0.2345622 0.2747303 0.2942211 0.3494124 :EIG00031: 0.3573389 0.3573389 0.3963572 0.4764397 0.5779632 :EIG00036: 0.5779632 0.6146024 0.7296410 0.7630499 0.8250477 :EIG00041: 0.8250477 0.8257854 0.9270731 1.0975018 1.1368290 :EIG00046: 1.1368290 1.1624604 1.2066476 1.2195451 1.2195451 :EIG00051: 1.3338761 1.3739590 1.5009994 1.5082331 1.5082331 :EIG00056: 1.6336761 1.6336761 1.6419406 1.7082956 1.7082956 :EIG00061: 1.7564403 1.7744575 1.8146119 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125069 0.178393 2.00000000 :BAN00025: 25 0.140720 0.207413 2.00000000 :BAN00026: 26 0.181991 0.245653 2.00000000 :BAN00027: 27 0.209215 0.251934 2.00000000 :BAN00028: 28 0.217471 0.298431 2.00000000 :BAN00029: 29 0.223647 0.316605 2.00000000 :BAN00030: 30 0.232000 0.349413 1.95511937 :BAN00031: 31 0.288323 0.367000 1.88922722 :BAN00032: 32 0.288407 0.371030 1.86209189 :BAN00033: 33 0.323834 0.460572 0.18051828 :BAN00034: 34 0.324585 0.484707 0.11304324 :BAN00035: 35 0.404283 0.577963 0.00000000 :BAN00036: 36 0.404307 0.578094 0.00000000 :BAN00037: 37 0.614602 0.792994 0.00000000 :BAN00038: 38 0.626737 0.816516 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2162 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.586551 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766123 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619030 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528680195 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443795707 Ry :2S 001: 2S -59.370523888 Ry :2PP001: 2P* -51.072491971 Ry :2P 001: 2P -50.155089577 Ry :3S 001: 3S -6.038065708 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.655 0.000 0.000 548.655 :1S 002: 1S -860.283037642 Ry :2S 002: 2S -108.414970889 Ry :2PP002: 2P* -96.771582690 Ry :2P 002: 2P -94.084290514 Ry :3S 002: 3S -13.171703698 Ry :3PP002: 3P* -9.260650260 Ry :3P 002: 3P -8.891594304 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962775 0.000000 14883.123448 14889.086222 :RTO002: 2 39.156826 0.000000 34991.582696 35030.739522 :RTO003: 3 13.991681 0.000000 0.000000 13.991681 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7494959 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562286 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484434 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190298 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535241 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552807 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487683 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191890 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007393 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002920 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001441 :DIS : CHARGE DISTANCE ( 0.0007393 for atom 1 spin 1) 0.0003918 :BIG check (qbig,qrms,qtot) 0.246D-03 0.330D-03 0.392D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.123D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.569D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.599D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.177D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 0.9919 Expected 0.0083 Next 0.0082 All 0.9994 :INFO : Bounds 0.100D+00 0.200D+00 0.122D+02 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.774 RED 0.992 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.100D+00 0.822D-02 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.133D-03 ANGLE= 131.6 DEGREES :DIRB : |BROYD|= 0.273D-04 |PRATT|= 0.875D-03 ANGLE= 107.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535249 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552799 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487693 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191884 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263047 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.958 0.000 0.000 -145.958 partial forces :FOR003: 3.ATOM 16.312 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.958 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.958000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.312000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE388:388. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.49911 *10**21 V / m**2 V20 TOT/SRF= 0.43224 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24955 0.00000 0.00000 -0.24955 0.00000 0.00000 0.00000 -0.24955 0.00000 0.00000 -0.24955 0.00000 0.00000 0.00000 0.49911 0.00000 0.00000 0.49911 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72782 *10**21 V / m**2 V20 TOT/SRF= -4.09442 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36391 0.00000 0.00000 2.36391 0.00000 0.00000 0.00000 2.36391 0.00000 0.00000 2.36391 0.00000 0.00000 0.00000 -4.72782 0.00000 0.00000 -4.72782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.620 0.000 0.000 -694.620 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.314 0.000 0.000 -16.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383546E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383546E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059820E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059820E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544387E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544387E-02 :DEN : DENSITY INTEGRALS = -5974.756905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36832 -0.60058 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504895 -3.5504895 -3.5425118 -3.5425118 -3.5409870 :EIG00006: -3.5391774 -2.9736845 -2.9733168 -2.1787265 -2.1786741 :EIG00011: -2.1781398 -2.1779852 -2.1772110 -2.1772110 -2.1770788 :EIG00016: -2.1770788 -2.1760913 -2.1760539 -0.4963184 -0.3971035 :EIG00021: -0.0042661 0.0928295 0.1389075 0.1389075 0.1747640 :EIG00026: 0.2345624 0.2345624 0.2747303 0.2942213 0.3494117 :EIG00031: 0.3573389 0.3573389 0.3963564 0.4764398 0.5779634 :EIG00036: 0.5779634 0.6146025 0.7296409 0.7630501 0.8250476 :EIG00041: 0.8250476 0.8257859 0.9270731 1.0975017 1.1368291 :EIG00046: 1.1368291 1.1624605 1.2066477 1.2195453 1.2195453 :EIG00051: 1.3338763 1.3739594 1.5009994 1.5082331 1.5082331 :EIG00056: 1.6336762 1.6336762 1.6419407 1.7082956 1.7082956 :EIG00061: 1.7564405 1.7744577 1.8146117 1.9698024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125069 0.178394 2.00000000 :BAN00025: 25 0.140720 0.207413 2.00000000 :BAN00026: 26 0.181991 0.245653 2.00000000 :BAN00027: 27 0.209215 0.251934 2.00000000 :BAN00028: 28 0.217471 0.298431 2.00000000 :BAN00029: 29 0.223647 0.316605 2.00000000 :BAN00030: 30 0.232000 0.349412 1.95511811 :BAN00031: 31 0.288323 0.367000 1.88923078 :BAN00032: 32 0.288407 0.371030 1.86209249 :BAN00033: 33 0.323834 0.460572 0.18051600 :BAN00034: 34 0.324585 0.484706 0.11304262 :BAN00035: 35 0.404283 0.577963 0.00000000 :BAN00036: 36 0.404307 0.578094 0.00000000 :BAN00037: 37 0.614603 0.792994 0.00000000 :BAN00038: 38 0.626737 0.816516 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2162 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.586809 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849155 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766159 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619030 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528680063 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443796481 Ry :2S 001: 2S -59.370524491 Ry :2PP001: 2P* -51.072492601 Ry :2P 001: 2P -50.155090205 Ry :3S 001: 3S -6.038066129 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.660 0.000 0.000 548.660 :1S 002: 1S -860.283037769 Ry :2S 002: 2S -108.414970865 Ry :2PP002: 2P* -96.771582699 Ry :2P 002: 2P -94.084290519 Ry :3S 002: 3S -13.171703190 Ry :3PP002: 3P* -9.260649751 Ry :3P 002: 3P -8.891593787 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962777 0.000000 14883.123461 14889.086238 :RTO002: 2 39.156813 0.000000 34991.582723 35030.739536 :RTO003: 3 13.991688 0.000000 0.000000 13.991688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7494932 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484413 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535249 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552799 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487693 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191884 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002949 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001438 :DIS : CHARGE DISTANCE ( 0.0007427 for atom 1 spin 1) 0.0003938 :BIG check (qbig,qrms,qtot) 0.248D-03 0.331D-03 0.394D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.572D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.597D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.174D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 1.0069 Expected 0.0082 Next 0.0208 All 1.0049 :INFO : Bounds 0.999D-01 0.200D+00 0.481D+01 0.999D-01 :DIRM : MEMORY 8/8 RESCALE 3.955 RED 1.007 PRED 0.008 NEXT 0.021 :INFO : DMIXM and Projections 0.999D-01 0.208D-01 :DIRP : |BROYD|= 0.863D-04 |PRATT|= 0.140D-03 ANGLE= 58.8 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.876D-03 ANGLE= 68.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535257 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552845 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487662 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263048 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.960 0.000 0.000 -145.960 partial forces :FOR003: 3.ATOM 16.314 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.960 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.314 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.960000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.314000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE389:389. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.49964 *10**21 V / m**2 V20 TOT/SRF= 0.43270 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24982 0.00000 0.00000 -0.24982 0.00000 0.00000 0.00000 -0.24982 0.00000 0.00000 -0.24982 0.00000 0.00000 0.00000 0.49964 0.00000 0.00000 0.49964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72855 *10**21 V / m**2 V20 TOT/SRF= -4.09505 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36428 0.00000 0.00000 2.36428 0.00000 0.00000 0.00000 2.36428 0.00000 0.00000 2.36428 0.00000 0.00000 0.00000 -4.72855 0.00000 0.00000 -4.72855 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.731 0.000 0.000 -694.731 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.309 0.000 0.000 -16.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384145E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384145E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544512E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544512E-02 :DEN : DENSITY INTEGRALS = -5974.756975 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36831 -0.60058 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504849 -3.5504849 -3.5425071 -3.5425071 -3.5409829 :EIG00006: -3.5391732 -2.9736842 -2.9733165 -2.1787281 -2.1786757 :EIG00011: -2.1781414 -2.1779868 -2.1772123 -2.1772123 -2.1770801 :EIG00016: -2.1770801 -2.1760925 -2.1760551 -0.4963187 -0.3971040 :EIG00021: -0.0042654 0.0928314 0.1389096 0.1389096 0.1747677 :EIG00026: 0.2345635 0.2345635 0.2747331 0.2942245 0.3494159 :EIG00031: 0.3573415 0.3573415 0.3963608 0.4764405 0.5779646 :EIG00036: 0.5779646 0.6146024 0.7296420 0.7630507 0.8250482 :EIG00041: 0.8250482 0.8257859 0.9270732 1.0975018 1.1368291 :EIG00046: 1.1368291 1.1624608 1.2066481 1.2195454 1.2195454 :EIG00051: 1.3338765 1.3739592 1.5009995 1.5082335 1.5082335 :EIG00056: 1.6336764 1.6336764 1.6419407 1.7082965 1.7082965 :EIG00061: 1.7564406 1.7744579 1.8146130 1.9698022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125071 0.178394 2.00000000 :BAN00025: 25 0.140721 0.207415 2.00000000 :BAN00026: 26 0.181992 0.245655 2.00000000 :BAN00027: 27 0.209218 0.251938 2.00000000 :BAN00028: 28 0.217474 0.298434 2.00000000 :BAN00029: 29 0.223650 0.316607 2.00000000 :BAN00030: 30 0.232001 0.349417 1.95511976 :BAN00031: 31 0.288326 0.367002 1.88921666 :BAN00032: 32 0.288411 0.371033 1.86208521 :BAN00033: 33 0.323838 0.460574 0.18051606 :BAN00034: 34 0.324589 0.484708 0.11304402 :BAN00035: 35 0.404286 0.577965 0.00000000 :BAN00036: 36 0.404310 0.578095 0.00000000 :BAN00037: 37 0.614602 0.792994 0.00000000 :BAN00038: 38 0.626738 0.816517 0.00000000 :BAN00039: 39 0.691315 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157013 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2162 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.586728 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766099 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528600618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443795605 Ry :2S 001: 2S -59.370521565 Ry :2PP001: 2P* -51.072489940 Ry :2P 001: 2P -50.155087521 Ry :3S 001: 3S -6.038061508 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.729 0.000 0.000 548.729 :1S 002: 1S -860.283040451 Ry :2S 002: 2S -108.414973124 Ry :2PP002: 2P* -96.771585038 Ry :2P 002: 2P -94.084292848 Ry :3S 002: 3S -13.171704570 Ry :3PP002: 3P* -9.260651134 Ry :3P 002: 3P -8.891595157 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962765 0.000000 14883.123842 14889.086607 :RTO002: 2 39.156844 0.000000 34991.582296 35030.739140 :RTO003: 3 13.991686 0.000000 0.000000 13.991686 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7495184 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562056 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484517 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535257 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552845 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487662 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007140 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002820 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001385 :DIS : CHARGE DISTANCE ( 0.0007140 for atom 1 spin 1) 0.0003781 :BIG check (qbig,qrms,qtot) 0.238D-03 0.318D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.120D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.553D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.9635 Expected 0.0208 Next 0.0094 All 0.9671 :INFO : Bounds 0.103D+00 0.200D+00 0.107D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.371 RED 0.963 PRED 0.021 NEXT 0.009 :INFO : DMIXM and Projections 0.103D+00 0.938D-02 :DIRP : |BROYD|= 0.941D-04 |PRATT|= 0.154D-03 ANGLE= 118.2 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.878D-03 ANGLE= 114.0 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535246 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487687 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191886 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263042 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.002 0.000 0.000 -146.002 partial forces :FOR003: 3.ATOM 16.309 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.002 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.309 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.002000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.309000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE390:390. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.49894 *10**21 V / m**2 V20 TOT/SRF= 0.43209 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24947 0.00000 0.00000 -0.24947 0.00000 0.00000 0.00000 -0.24947 0.00000 0.00000 -0.24947 0.00000 0.00000 0.00000 0.49894 0.00000 0.00000 0.49894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72801 *10**21 V / m**2 V20 TOT/SRF= -4.09457 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36400 0.00000 0.00000 2.36400 0.00000 0.00000 0.00000 2.36400 0.00000 0.00000 2.36400 0.00000 0.00000 0.00000 -4.72801 0.00000 0.00000 -4.72801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.650 0.000 0.000 -694.650 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.313 0.000 0.000 -16.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059798E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544385E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544385E-02 :DEN : DENSITY INTEGRALS = -5974.756854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36832 -0.60059 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504903 -3.5504903 -3.5425126 -3.5425126 -3.5409868 :EIG00006: -3.5391772 -2.9736837 -2.9733160 -2.1787270 -2.1786746 :EIG00011: -2.1781403 -2.1779857 -2.1772114 -2.1772114 -2.1770792 :EIG00016: -2.1770792 -2.1760917 -2.1760543 -0.4963188 -0.3971038 :EIG00021: -0.0042662 0.0928288 0.1389072 0.1389072 0.1747632 :EIG00026: 0.2345621 0.2345621 0.2747304 0.2942213 0.3494108 :EIG00031: 0.3573387 0.3573387 0.3963555 0.4764398 0.5779633 :EIG00036: 0.5779633 0.6146024 0.7296404 0.7630501 0.8250476 :EIG00041: 0.8250476 0.8257859 0.9270731 1.0975020 1.1368291 :EIG00046: 1.1368291 1.1624606 1.2066478 1.2195453 1.2195453 :EIG00051: 1.3338762 1.3739592 1.5009992 1.5082331 1.5082331 :EIG00056: 1.6336762 1.6336762 1.6419403 1.7082955 1.7082955 :EIG00061: 1.7564407 1.7744576 1.8146116 1.9698026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125069 0.178393 2.00000000 :BAN00025: 25 0.140720 0.207413 2.00000000 :BAN00026: 26 0.181990 0.245653 2.00000000 :BAN00027: 27 0.209214 0.251933 2.00000000 :BAN00028: 28 0.217471 0.298431 2.00000000 :BAN00029: 29 0.223647 0.316605 2.00000000 :BAN00030: 30 0.232000 0.349412 1.95511676 :BAN00031: 31 0.288322 0.366999 1.88923482 :BAN00032: 32 0.288406 0.371030 1.86209318 :BAN00033: 33 0.323833 0.460572 0.18051325 :BAN00034: 34 0.324584 0.484706 0.11304199 :BAN00035: 35 0.404282 0.577963 0.00000000 :BAN00036: 36 0.404307 0.578094 0.00000000 :BAN00037: 37 0.614602 0.792994 0.00000000 :BAN00038: 38 0.626737 0.816516 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2162 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.587112 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849154 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766150 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619029 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528700283 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443797263 Ry :2S 001: 2S -59.370525170 Ry :2PP001: 2P* -51.072493295 Ry :2P 001: 2P -50.155090898 Ry :3S 001: 3S -6.038066595 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.678 0.000 0.000 548.678 :1S 002: 1S -860.283038216 Ry :2S 002: 2S -108.414971293 Ry :2PP002: 2P* -96.771583129 Ry :2P 002: 2P -94.084290949 Ry :3S 002: 3S -13.171703620 Ry :3PP002: 3P* -9.260650180 Ry :3P 002: 3P -8.891594216 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962779 0.000000 14883.123462 14889.086240 :RTO002: 2 39.156822 0.000000 34991.582736 35030.739558 :RTO003: 3 13.991684 0.000000 0.000000 13.991684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7494906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562344 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484411 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535246 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487687 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191886 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002946 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001447 :DIS : CHARGE DISTANCE ( 0.0007441 for atom 1 spin 1) 0.0003945 :BIG check (qbig,qrms,qtot) 0.248D-03 0.332D-03 0.394D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.125D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.573D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.264D+01 :INFO : Block 2 0.578D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.190D+01 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 1.0396 Expected 0.0094 Next 0.0060 All 1.0372 :INFO : Bounds 0.996D-01 0.200D+00 0.166D+02 0.996D-01 :DIRM : MEMORY 8/8 RESCALE 4.634 RED 1.040 PRED 0.009 NEXT 0.006 :INFO : DMIXM and Projections 0.996D-01 0.604D-02 :DIRP : |BROYD|= 0.429D-04 |PRATT|= 0.164D-03 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.858D-04 |PRATT|= 0.880D-03 ANGLE= 57.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552814 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487675 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191878 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263049 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.972 0.000 0.000 -145.972 partial forces :FOR003: 3.ATOM 16.313 0.000 0.000 -16.313 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 -145.972 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.313 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 -145.972000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.313000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE391:391. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.49975 *10**21 V / m**2 V20 TOT/SRF= 0.43280 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24988 0.00000 0.00000 -0.24988 0.00000 0.00000 0.00000 -0.24988 0.00000 0.00000 -0.24988 0.00000 0.00000 0.00000 0.49975 0.00000 0.00000 0.49975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72803 *10**21 V / m**2 V20 TOT/SRF= -4.09459 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36402 0.00000 0.00000 2.36402 0.00000 0.00000 0.00000 2.36402 0.00000 0.00000 2.36402 0.00000 0.00000 0.00000 -4.72803 0.00000 0.00000 -4.72803 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.626 0.000 0.000 -694.626 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.312 0.000 0.000 -16.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059826E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544427E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544427E-02 :DEN : DENSITY INTEGRALS = -5974.756996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36831 -0.60058 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504861 -3.5504861 -3.5425083 -3.5425083 -3.5409857 :EIG00006: -3.5391760 -2.9736842 -2.9733166 -2.1787273 -2.1786749 :EIG00011: -2.1781405 -2.1779859 -2.1772116 -2.1772116 -2.1770794 :EIG00016: -2.1770794 -2.1760919 -2.1760545 -0.4963184 -0.3971037 :EIG00021: -0.0042657 0.0928314 0.1389086 0.1389086 0.1747670 :EIG00026: 0.2345631 0.2345631 0.2747314 0.2942225 0.3494151 :EIG00031: 0.3573403 0.3573403 0.3963598 0.4764401 0.5779639 :EIG00036: 0.5779639 0.6146026 0.7296421 0.7630502 0.8250480 :EIG00041: 0.8250480 0.8257856 0.9270732 1.0975016 1.1368292 :EIG00046: 1.1368292 1.1624605 1.2066478 1.2195454 1.2195454 :EIG00051: 1.3338763 1.3739593 1.5009998 1.5082333 1.5082333 :EIG00056: 1.6336763 1.6336763 1.6419412 1.7082962 1.7082962 :EIG00061: 1.7564404 1.7744577 1.8146125 1.9698022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125070 0.178394 2.00000000 :BAN00025: 25 0.140720 0.207414 2.00000000 :BAN00026: 26 0.181992 0.245654 2.00000000 :BAN00027: 27 0.209217 0.251937 2.00000000 :BAN00028: 28 0.217473 0.298432 2.00000000 :BAN00029: 29 0.223648 0.316606 2.00000000 :BAN00030: 30 0.232001 0.349416 1.95512268 :BAN00031: 31 0.288325 0.367001 1.88922201 :BAN00032: 32 0.288409 0.371032 1.86209183 :BAN00033: 33 0.323836 0.460573 0.18052402 :BAN00034: 34 0.324587 0.484707 0.11304588 :BAN00035: 35 0.404284 0.577964 0.00000000 :BAN00036: 36 0.404309 0.578094 0.00000000 :BAN00037: 37 0.614603 0.792994 0.00000000 :BAN00038: 38 0.626737 0.816517 0.00000000 :BAN00039: 39 0.691315 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157024 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2161 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.586219 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849161 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766124 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619032 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528625723 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443794050 Ry :2S 001: 2S -59.370521683 Ry :2PP001: 2P* -51.072489834 Ry :2P 001: 2P -50.155087434 Ry :3S 001: 3S -6.038063341 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.665 0.000 0.000 548.665 :1S 002: 1S -860.283038586 Ry :2S 002: 2S -108.414971608 Ry :2PP002: 2P* -96.771583454 Ry :2P 002: 2P -94.084291272 Ry :3S 002: 3S -13.171703846 Ry :3PP002: 3P* -9.260650408 Ry :3P 002: 3P -8.891594443 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962769 0.000000 14883.123590 14889.086359 :RTO002: 2 39.156829 0.000000 34991.582560 35030.739388 :RTO003: 3 13.991686 0.000000 0.000000 13.991686 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7495080 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190321 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552814 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487675 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191878 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001409 :DIS : CHARGE DISTANCE ( 0.0007273 for atom 1 spin 1) 0.0003852 :BIG check (qbig,qrms,qtot) 0.242D-03 0.324D-03 0.385D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.122D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.560D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.274D+01 :INFO : Block 2 0.580D+00 :INFO : Block 3 0.128D+01 :INFO : Block 4 0.190D+01 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 0.9778 Expected 0.0060 Next 0.0081 All 0.9766 :INFO : Bounds 0.102D+00 0.200D+00 0.124D+02 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.799 RED 0.978 PRED 0.006 NEXT 0.008 :INFO : DMIXM and Projections 0.102D+00 0.809D-02 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.170D-03 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.341D-04 |PRATT|= 0.881D-03 ANGLE= 62.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535322 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191872 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263045 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.961 0.000 0.000 -145.961 partial forces :FOR003: 3.ATOM 16.312 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.961 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.961000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.312000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE392:392. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.49987 *10**21 V / m**2 V20 TOT/SRF= 0.43290 -0.00878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24993 0.00000 0.00000 -0.24993 0.00000 0.00000 0.00000 -0.24993 0.00000 0.00000 -0.24993 0.00000 0.00000 0.00000 0.49987 0.00000 0.00000 0.49987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72796 *10**21 V / m**2 V20 TOT/SRF= -4.09453 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36398 0.00000 0.00000 2.36398 0.00000 0.00000 0.00000 2.36398 0.00000 0.00000 2.36398 0.00000 0.00000 0.00000 -4.72796 0.00000 0.00000 -4.72796 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.588 0.000 0.000 -694.588 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.312 0.000 0.000 -16.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544434E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544434E-02 :DEN : DENSITY INTEGRALS = -5974.757042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36831 -0.60058 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504846 -3.5504846 -3.5425068 -3.5425068 -3.5409851 :EIG00006: -3.5391755 -2.9736845 -2.9733168 -2.1787275 -2.1786751 :EIG00011: -2.1781408 -2.1779862 -2.1772118 -2.1772118 -2.1770796 :EIG00016: -2.1770796 -2.1760921 -2.1760547 -0.4963180 -0.3971035 :EIG00021: -0.0042653 0.0928325 0.1389093 0.1389093 0.1747685 :EIG00026: 0.2345636 0.2345636 0.2747319 0.2942232 0.3494168 :EIG00031: 0.3573410 0.3573410 0.3963614 0.4764403 0.5779642 :EIG00036: 0.5779642 0.6146029 0.7296430 0.7630504 0.8250485 :EIG00041: 0.8250485 0.8257857 0.9270735 1.0975016 1.1368295 :EIG00046: 1.1368295 1.1624607 1.2066478 1.2195455 1.2195455 :EIG00051: 1.3338765 1.3739595 1.5010003 1.5082336 1.5082336 :EIG00056: 1.6336765 1.6336765 1.6419419 1.7082968 1.7082968 :EIG00061: 1.7564404 1.7744580 1.8146131 1.9698023 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125071 0.178394 2.00000000 :BAN00025: 25 0.140721 0.207414 2.00000000 :BAN00026: 26 0.181992 0.245655 2.00000000 :BAN00027: 27 0.209219 0.251938 2.00000000 :BAN00028: 28 0.217474 0.298433 2.00000000 :BAN00029: 29 0.223649 0.316606 2.00000000 :BAN00030: 30 0.232002 0.349418 1.95512215 :BAN00031: 31 0.288326 0.367002 1.88920901 :BAN00032: 32 0.288411 0.371032 1.86208442 :BAN00033: 33 0.323837 0.460573 0.18052192 :BAN00034: 34 0.324588 0.484708 0.11304428 :BAN00035: 35 0.404285 0.577964 0.00000000 :BAN00036: 36 0.404310 0.578095 0.00000000 :BAN00037: 37 0.614603 0.792994 0.00000000 :BAN00038: 38 0.626738 0.816517 0.00000000 :BAN00039: 39 0.691315 0.863241 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157017 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2161 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.585948 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766115 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528596034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443793578 Ry :2S 001: 2S -59.370520764 Ry :2PP001: 2P* -51.072488973 Ry :2P 001: 2P -50.155086569 Ry :3S 001: 3S -6.038062135 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.642 0.000 0.000 548.642 :1S 002: 1S -860.283038550 Ry :2S 002: 2S -108.414971576 Ry :2PP002: 2P* -96.771583413 Ry :2P 002: 2P -94.084291233 Ry :3S 002: 3S -13.171704072 Ry :3PP002: 3P* -9.260650634 Ry :3P 002: 3P -8.891594672 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962763 0.000000 14883.123751 14889.086514 :RTO002: 2 39.156839 0.000000 34991.582421 35030.739259 :RTO003: 3 13.991688 0.000000 0.000000 13.991688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7495135 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190332 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535322 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191872 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002831 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001392 :DIS : CHARGE DISTANCE ( 0.0007222 for atom 1 spin 1) 0.0003815 :BIG check (qbig,qrms,qtot) 0.241D-03 0.322D-03 0.381D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.555D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.280D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 0.9938 Expected 0.0081 Next 0.0064 All 0.9921 :INFO : Bounds 0.103D+00 0.200D+00 0.156D+02 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.852 RED 0.994 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.103D+00 0.642D-02 :DIRP : |BROYD|= 0.216D-04 |PRATT|= 0.173D-03 ANGLE= 56.9 DEGREES :DIRB : |BROYD|= 0.331D-04 |PRATT|= 0.881D-03 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552826 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487684 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191880 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263044 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.946 0.000 0.000 -145.946 partial forces :FOR003: 3.ATOM 16.312 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.946 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.946000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.312000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE393:393. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50009 *10**21 V / m**2 V20 TOT/SRF= 0.43309 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25004 0.00000 0.00000 -0.25004 0.00000 0.00000 0.00000 -0.25004 0.00000 0.00000 -0.25004 0.00000 0.00000 0.00000 0.50009 0.00000 0.00000 0.50009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72810 *10**21 V / m**2 V20 TOT/SRF= -4.09466 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36405 0.00000 0.00000 2.36405 0.00000 0.00000 0.00000 2.36405 0.00000 0.00000 2.36405 0.00000 0.00000 0.00000 -4.72810 0.00000 0.00000 -4.72810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.615 0.000 0.000 -694.615 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.312 0.000 0.000 -16.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383890E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4383890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059827E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059827E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544438E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544438E-02 :DEN : DENSITY INTEGRALS = -5974.757037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36831 -0.60058 -0.76773 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504848 -3.5504848 -3.5425071 -3.5425071 -3.5409855 :EIG00006: -3.5391759 -2.9736847 -2.9733170 -2.1787272 -2.1786748 :EIG00011: -2.1781405 -2.1779859 -2.1772116 -2.1772116 -2.1770794 :EIG00016: -2.1770794 -2.1760918 -2.1760545 -0.4963184 -0.3971038 :EIG00021: -0.0042658 0.0928320 0.1389089 0.1389089 0.1747681 :EIG00026: 0.2345632 0.2345632 0.2747315 0.2942228 0.3494164 :EIG00031: 0.3573406 0.3573406 0.3963612 0.4764400 0.5779639 :EIG00036: 0.5779639 0.6146024 0.7296425 0.7630500 0.8250479 :EIG00041: 0.8250479 0.8257853 0.9270730 1.0975011 1.1368289 :EIG00046: 1.1368289 1.1624602 1.2066475 1.2195452 1.2195452 :EIG00051: 1.3338761 1.3739591 1.5009997 1.5082331 1.5082331 :EIG00056: 1.6336760 1.6336760 1.6419412 1.7082962 1.7082962 :EIG00061: 1.7564400 1.7744575 1.8146126 1.9698018 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125071 0.178394 2.00000000 :BAN00025: 25 0.140720 0.207414 2.00000000 :BAN00026: 26 0.181992 0.245655 2.00000000 :BAN00027: 27 0.209218 0.251937 2.00000000 :BAN00028: 28 0.217473 0.298433 2.00000000 :BAN00029: 29 0.223649 0.316606 2.00000000 :BAN00030: 30 0.232001 0.349417 1.95512335 :BAN00031: 31 0.288326 0.367001 1.88921252 :BAN00032: 32 0.288410 0.371032 1.86208753 :BAN00033: 33 0.323836 0.460573 0.18052460 :BAN00034: 34 0.324587 0.484708 0.11304566 :BAN00035: 35 0.404285 0.577964 0.00000000 :BAN00036: 36 0.404309 0.578094 0.00000000 :BAN00037: 37 0.614602 0.792994 0.00000000 :BAN00038: 38 0.626737 0.816517 0.00000000 :BAN00039: 39 0.691314 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84236 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2283 0.0302 2.1446 4.3349 0.0000 1.3559 1.2658 1.2161 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1355 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.585888 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0200 0.0104 0.5592 1.0570 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4601 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6051 0.1383 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766119 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619033 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3112 0.1604 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131025 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528606746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443793158 Ry :2S 001: 2S -59.370520727 Ry :2PP001: 2P* -51.072488883 Ry :2P 001: 2P -50.155086484 Ry :3S 001: 3S -6.038062407 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.659 0.000 0.000 548.659 :1S 002: 1S -860.283038550 Ry :2S 002: 2S -108.414971603 Ry :2PP002: 2P* -96.771583447 Ry :2P 002: 2P -94.084291266 Ry :3S 002: 3S -13.171703800 Ry :3PP002: 3P* -9.260650364 Ry :3P 002: 3P -8.891594398 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962766 0.000000 14883.123548 14889.086314 :RTO002: 2 39.156824 0.000000 34991.582540 35030.739365 :RTO003: 3 13.991688 0.000000 0.000000 13.991688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7495146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562097 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484493 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190334 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552826 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487684 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191880 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002864 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001399 :DIS : CHARGE DISTANCE ( 0.0007211 for atom 1 spin 1) 0.0003825 :BIG check (qbig,qrms,qtot) 0.240D-03 0.322D-03 0.382D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.121D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.555D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.287D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.118D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.494D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.9968 Expected 0.0064 Next 0.1739 All 0.9994 :INFO : Bounds 0.103D+00 0.200D+00 0.575D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.937 RED 0.997 PRED 0.006 NEXT 0.174 :INFO : DMIXM and Projections 0.103D+00 0.174D+00 :DIRP : |BROYD|= 0.160D-02 |PRATT|= 0.175D-03 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.347D-02 |PRATT|= 0.882D-03 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487324 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.263044 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.956 0.000 0.000 -145.956 partial forces :FOR003: 3.ATOM 16.312 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.956 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.312 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.956000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.312000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE394:394. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.52799 *10**21 V / m**2 V20 TOT/SRF= 0.45725 -0.00862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26399 0.00000 0.00000 -0.26399 0.00000 0.00000 0.00000 -0.26399 0.00000 0.00000 -0.26399 0.00000 0.00000 0.00000 0.52799 0.00000 0.00000 0.52799 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73092 *10**21 V / m**2 V20 TOT/SRF= -4.09710 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36546 0.00000 0.00000 2.36546 0.00000 0.00000 0.00000 2.36546 0.00000 0.00000 2.36546 0.00000 0.00000 0.00000 -4.73092 0.00000 0.00000 -4.73092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.569 0.000 0.000 -692.569 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.315 0.000 0.000 -16.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060498E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060498E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545418E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545418E-02 :DEN : DENSITY INTEGRALS = -5974.761294 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36811 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503235 -3.5503235 -3.5423452 -3.5423452 -3.5409417 :EIG00006: -3.5391320 -2.9737164 -2.9733488 -2.1787501 -2.1786977 :EIG00011: -2.1781633 -2.1780087 -2.1772310 -2.1772310 -2.1770988 :EIG00016: -2.1770988 -2.1761109 -2.1760735 -0.4963075 -0.3971066 :EIG00021: -0.0042535 0.0929307 0.1389643 0.1389643 0.1749193 :EIG00026: 0.2345981 0.2345981 0.2747653 0.2942707 0.3495842 :EIG00031: 0.3574001 0.3574001 0.3965287 0.4764409 0.5779787 :EIG00036: 0.5779787 0.6146026 0.7297082 0.7630452 0.8250583 :EIG00041: 0.8250583 0.8257655 0.9270699 1.0974707 1.1368254 :EIG00046: 1.1368254 1.1624487 1.2066323 1.2195391 1.2195391 :EIG00051: 1.3338695 1.3739542 1.5010156 1.5082324 1.5082324 :EIG00056: 1.6336696 1.6336696 1.6419764 1.7083199 1.7083199 :EIG00061: 1.7564171 1.7744575 1.8146414 1.9697757 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125138 0.178407 2.00000000 :BAN00025: 25 0.140746 0.207457 2.00000000 :BAN00026: 26 0.182042 0.245700 2.00000000 :BAN00027: 27 0.209351 0.252062 2.00000000 :BAN00028: 28 0.217551 0.298497 2.00000000 :BAN00029: 29 0.223719 0.316642 2.00000000 :BAN00030: 30 0.232043 0.349585 1.95533969 :BAN00031: 31 0.288424 0.367059 1.88863020 :BAN00032: 32 0.288523 0.371090 1.86195186 :BAN00033: 33 0.323926 0.460614 0.18090018 :BAN00034: 34 0.324676 0.484742 0.11317807 :BAN00035: 35 0.404365 0.577979 0.00000000 :BAN00036: 36 0.404388 0.578109 0.00000000 :BAN00037: 37 0.614603 0.792990 0.00000000 :BAN00038: 38 0.626730 0.816544 0.00000000 :BAN00039: 39 0.691327 0.863259 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156236 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3348 0.0000 1.3560 1.2652 1.2159 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1571 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.551951 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849441 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.765361 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131043 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526086735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5626884763 = 26.1679837612 sum_i Sigma_oo(i)*n(i)/2= 81.8309367434 *n/2= 81.7965819794 :EORB -0.62237092019 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443709997 Ry :2S 001: 2S -59.370410945 Ry :2PP001: 2P* -51.072382427 Ry :2P 001: 2P -50.154979742 Ry :3S 001: 3S -6.037938006 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.482 0.000 0.000 547.482 :1S 002: 1S -860.283053781 Ry :2S 002: 2S -108.414987638 Ry :2PP002: 2P* -96.771599189 Ry :2P 002: 2P -94.084307046 Ry :3S 002: 3S -13.171724844 Ry :3PP002: 3P* -9.260671388 Ry :3P 002: 3P -8.891615484 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962277 0.000000 14883.127280 14889.089557 :RTO002: 2 39.157171 0.000000 34991.576541 35030.733712 :RTO003: 3 13.991832 0.000000 0.000000 13.991832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487278 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487324 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000763 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000114 :DIS : CHARGE DISTANCE ( 0.0000763 for atom 1 spin 1) 0.0000369 :BIG check (qbig,qrms,qtot) 0.254D-04 0.329D-04 0.369D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88541 DISTAN 0.800D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.474D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.604D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 0.4727 Expected 0.1739 Next 0.9909 All 0.1316 :INFO : Bounds 0.200D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.766 RED 0.473 PRED 0.174 NEXT 0.991 :INFO : DMIXM and Projections 0.101D+00 0.991D+00 :DIRP : |BROYD|= 0.876D-04 |PRATT|= 0.867D-04 ANGLE= 3.2 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.113D-03 ANGLE= 7.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534453 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487316 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.262883 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.087 0.000 0.000 -145.087 partial forces :FOR003: 3.ATOM 16.315 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.087 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.315 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.315000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE395:395. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.52831 *10**21 V / m**2 V20 TOT/SRF= 0.45753 -0.00862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26415 0.00000 0.00000 -0.26415 0.00000 0.00000 0.00000 -0.26415 0.00000 0.00000 -0.26415 0.00000 0.00000 0.00000 0.52831 0.00000 0.00000 0.52831 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73143 *10**21 V / m**2 V20 TOT/SRF= -4.09754 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36572 0.00000 0.00000 2.36572 0.00000 0.00000 0.00000 2.36572 0.00000 0.00000 2.36572 0.00000 0.00000 0.00000 -4.73143 0.00000 0.00000 -4.73143 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.772 0.000 0.000 -692.772 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.321 0.000 0.000 -16.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391685E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391685E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060658E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060658E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545415E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545415E-02 :DEN : DENSITY INTEGRALS = -5974.761074 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36811 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503229 -3.5503229 -3.5423445 -3.5423445 -3.5409421 :EIG00006: -3.5391325 -2.9737166 -2.9733489 -2.1787523 -2.1786999 :EIG00011: -2.1781654 -2.1780108 -2.1772332 -2.1772332 -2.1771010 :EIG00016: -2.1771010 -2.1761131 -2.1760757 -0.4963079 -0.3971070 :EIG00021: -0.0042532 0.0929311 0.1389644 0.1389644 0.1749202 :EIG00026: 0.2345981 0.2345981 0.2747655 0.2942709 0.3495850 :EIG00031: 0.3574003 0.3574003 0.3965296 0.4764413 0.5779788 :EIG00036: 0.5779788 0.6146027 0.7297083 0.7630455 0.8250584 :EIG00041: 0.8250584 0.8257661 0.9270699 1.0974711 1.1368256 :EIG00046: 1.1368256 1.1624492 1.2066328 1.2195392 1.2195392 :EIG00051: 1.3338697 1.3739544 1.5010156 1.5082324 1.5082324 :EIG00056: 1.6336701 1.6336701 1.6419767 1.7083202 1.7083202 :EIG00061: 1.7564175 1.7744581 1.8146416 1.9697760 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125139 0.178407 2.00000000 :BAN00025: 25 0.140746 0.207457 2.00000000 :BAN00026: 26 0.182042 0.245700 2.00000000 :BAN00027: 27 0.209352 0.252062 2.00000000 :BAN00028: 28 0.217551 0.298497 2.00000000 :BAN00029: 29 0.223720 0.316642 2.00000000 :BAN00030: 30 0.232043 0.349586 1.95534049 :BAN00031: 31 0.288424 0.367059 1.88862753 :BAN00032: 32 0.288523 0.371090 1.86195142 :BAN00033: 33 0.323926 0.460614 0.18090204 :BAN00034: 34 0.324676 0.484742 0.11317852 :BAN00035: 35 0.404365 0.577979 0.00000000 :BAN00036: 36 0.404388 0.578110 0.00000000 :BAN00037: 37 0.614603 0.792991 0.00000000 :BAN00038: 38 0.626731 0.816545 0.00000000 :BAN00039: 39 0.691327 0.863259 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43087 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2263 0.0302 2.1447 4.3349 0.0000 1.3568 1.2624 1.2161 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1559 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.453010 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0201 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1241 1.6057 0.1385 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.777030 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619363 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1212 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130957 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524267365 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443714603 Ry :2S 001: 2S -59.370413916 Ry :2PP001: 2P* -51.072385651 Ry :2P 001: 2P -50.154982941 Ry :3S 001: 3S -6.037937818 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.610 0.000 0.000 547.610 :1S 002: 1S -860.283058235 Ry :2S 002: 2S -108.414991505 Ry :2PP002: 2P* -96.771603166 Ry :2P 002: 2P -94.084311008 Ry :3S 002: 3S -13.171727163 Ry :3PP002: 3P* -9.260673684 Ry :3P 002: 3P -8.891617749 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962648 0.000000 14883.127004 14889.089652 :RTO002: 2 39.160181 0.000000 34991.577201 35030.737382 :RTO003: 3 13.991895 0.000000 0.000000 13.991895 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1543695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491591 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193629 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534453 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487316 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006933 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003933 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001798 :DIS : CHARGE DISTANCE ( 0.0006933 for atom 1 spin 1) 0.0004221 :BIG check (qbig,qrms,qtot) 0.231D-03 0.334D-03 0.422D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88546 DISTAN 0.216D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.645D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.606D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.178D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 9.8150 Expected 0.9909 Next 0.1038 All 9.0504 :INFO : Bounds 0.505D-01 0.200D+00 0.964D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.703 RED 9.815 PRED 0.991 NEXT 0.104 :INFO : DMIXM and Projections 0.505D-01 0.104D+00 :DIRP : |BROYD|= 0.604D-04 |PRATT|= 0.115D-03 ANGLE= 51.6 DEGREES :DIRB : |BROYD|= 0.226D-03 |PRATT|= 0.506D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534535 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285794 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.162 0.000 0.000 -145.162 partial forces :FOR003: 3.ATOM 16.321 0.000 0.000 -16.321 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 -145.162 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.321 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 -145.162000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.321000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE396:396. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.52611 *10**21 V / m**2 V20 TOT/SRF= 0.45563 -0.00864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26306 0.00000 0.00000 -0.26306 0.00000 0.00000 0.00000 -0.26306 0.00000 0.00000 -0.26306 0.00000 0.00000 0.00000 0.52611 0.00000 0.00000 0.52611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73117 *10**21 V / m**2 V20 TOT/SRF= -4.09731 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36559 0.00000 0.00000 2.36559 0.00000 0.00000 0.00000 2.36559 0.00000 0.00000 2.36559 0.00000 0.00000 0.00000 -4.73117 0.00000 0.00000 -4.73117 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51429E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 692.853 0.000 0.000 -692.853 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.316 0.000 0.000 -16.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391259E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391259E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060516E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060516E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545359E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545359E-02 :DEN : DENSITY INTEGRALS = -5974.760887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36813 -0.60044 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67544 v5,v5c,v5x 0.00276 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503345 -3.5503345 -3.5423562 -3.5423562 -3.5409444 :EIG00006: -3.5391347 -2.9737138 -2.9733461 -2.1787497 -2.1786973 :EIG00011: -2.1781629 -2.1780083 -2.1772308 -2.1772308 -2.1770987 :EIG00016: -2.1770987 -2.1761108 -2.1760734 -0.4963088 -0.3971068 :EIG00021: -0.0042543 0.0929234 0.1389604 0.1389604 0.1749087 :EIG00026: 0.2345955 0.2345955 0.2747633 0.2942677 0.3495725 :EIG00031: 0.3573961 0.3573961 0.3965173 0.4764412 0.5779779 :EIG00036: 0.5779779 0.6146025 0.7297033 0.7630458 0.8250576 :EIG00041: 0.8250576 0.8257672 0.9270702 1.0974734 1.1368257 :EIG00046: 1.1368257 1.1624499 1.2066339 1.2195396 1.2195396 :EIG00051: 1.3338702 1.3739544 1.5010143 1.5082325 1.5082325 :EIG00056: 1.6336704 1.6336704 1.6419735 1.7083182 1.7083182 :EIG00061: 1.7564191 1.7744577 1.8146395 1.9697780 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125133 0.178406 2.00000000 :BAN00025: 25 0.140744 0.207454 2.00000000 :BAN00026: 26 0.182039 0.245697 2.00000000 :BAN00027: 27 0.209342 0.252053 2.00000000 :BAN00028: 28 0.217545 0.298493 2.00000000 :BAN00029: 29 0.223714 0.316639 2.00000000 :BAN00030: 30 0.232039 0.349573 1.95532423 :BAN00031: 31 0.288417 0.367055 1.88867166 :BAN00032: 32 0.288515 0.371086 1.86196219 :BAN00033: 33 0.323920 0.460611 0.18087294 :BAN00034: 34 0.324670 0.484739 0.11316896 :BAN00035: 35 0.404359 0.577978 0.00000000 :BAN00036: 36 0.404383 0.578109 0.00000000 :BAN00037: 37 0.614602 0.792991 0.00000000 :BAN00038: 38 0.626731 0.816543 0.00000000 :BAN00039: 39 0.691326 0.863257 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84246 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43087 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155233 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2264 0.0302 2.1447 4.3349 0.0000 1.3568 1.2625 1.2161 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1559 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.455725 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849852 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0201 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1241 1.6057 0.1385 0.0584 0.2461 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.777072 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619353 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1212 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130957 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524429115 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443717633 Ry :2S 001: 2S -59.370419445 Ry :2PP001: 2P* -51.072390834 Ry :2P 001: 2P -50.154988155 Ry :3S 001: 3S -6.037946387 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.652 0.000 0.000 547.652 :1S 002: 1S -860.283055336 Ry :2S 002: 2S -108.414988785 Ry :2PP002: 2P* -96.771600424 Ry :2P 002: 2P -94.084308269 Ry :3S 002: 3S -13.171724671 Ry :3PP002: 3P* -9.260671205 Ry :3P 002: 3P -8.891615277 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962691 0.000000 14883.126877 14889.089569 :RTO002: 2 39.160149 0.000000 34991.577273 35030.737422 :RTO003: 3 13.991882 0.000000 0.000000 13.991882 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510670 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1544253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8491383 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193527 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534535 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001694 :DIS : CHARGE DISTANCE ( 0.0006480 for atom 1 spin 1) 0.0003964 :BIG check (qbig,qrms,qtot) 0.216D-03 0.313D-03 0.396D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88547 DISTAN 0.208D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.612D-02 % :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Block 1 0.216D+01 :INFO : Block 2 0.608D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.177D+01 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.9578 Expected 0.1038 Next 0.0455 All 0.9499 :INFO : Bounds 0.531D-01 0.200D+00 0.220D+01 0.531D-01 :DIRM : MEMORY 8/8 RESCALE 3.639 RED 0.958 PRED 0.104 NEXT 0.045 :INFO : DMIXM and Projections 0.531D-01 0.455D-01 :DIRP : |BROYD|= 0.522D-03 |PRATT|= 0.115D-03 ANGLE= 78.7 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.506D-03 ANGLE= 125.4 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.201 0.000 0.000 -145.201 partial forces :FOR003: 3.ATOM 16.316 0.000 0.000 -16.316 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 -145.201 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.316 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 -145.201000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.316000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE397:397. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.53739 *10**21 V / m**2 V20 TOT/SRF= 0.46539 -0.00856 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26870 0.00000 0.00000 -0.26870 0.00000 0.00000 0.00000 -0.26870 0.00000 0.00000 -0.26870 0.00000 0.00000 0.00000 0.53739 0.00000 0.00000 0.53739 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73267 *10**21 V / m**2 V20 TOT/SRF= -4.09861 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36633 0.00000 0.00000 2.36633 0.00000 0.00000 0.00000 2.36633 0.00000 0.00000 2.36633 0.00000 0.00000 0.00000 -4.73267 0.00000 0.00000 -4.73267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.253 0.000 0.000 -693.253 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.396 0.000 0.000 -16.396 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062246E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062246E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545396E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545396E-02 :DEN : DENSITY INTEGRALS = -5974.760266 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60038 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54070 -0.46610 v5,v5c,v5x -1.36808 -0.60038 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502865 -3.5502865 -3.5423081 -3.5423081 -3.5409464 :EIG00006: -3.5391368 -2.9737313 -2.9733637 -2.1787696 -2.1787172 :EIG00011: -2.1781825 -2.1780279 -2.1772505 -2.1772505 -2.1771183 :EIG00016: -2.1771183 -2.1761307 -2.1760933 -0.4963024 -0.3971073 :EIG00021: -0.0042477 0.0929618 0.1389778 0.1389778 0.1749633 :EIG00026: 0.2346073 0.2346073 0.2747682 0.2942774 0.3496285 :EIG00031: 0.3574127 0.3574127 0.3965718 0.4764423 0.5779788 :EIG00036: 0.5779788 0.6146060 0.7297281 0.7630457 0.8250624 :EIG00041: 0.8250624 0.8257655 0.9270687 1.0974622 1.1368272 :EIG00046: 1.1368272 1.1624484 1.2066307 1.2195388 1.2195388 :EIG00051: 1.3338675 1.3739573 1.5010229 1.5082309 1.5082309 :EIG00056: 1.6336709 1.6336709 1.6419960 1.7083297 1.7083297 :EIG00061: 1.7564136 1.7744645 1.8146473 1.9697692 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125161 0.178414 2.00000000 :BAN00025: 25 0.140753 0.207465 2.00000000 :BAN00026: 26 0.182057 0.245712 2.00000000 :BAN00027: 27 0.209390 0.252095 2.00000000 :BAN00028: 28 0.217570 0.298508 2.00000000 :BAN00029: 29 0.223745 0.316647 2.00000000 :BAN00030: 30 0.232058 0.349629 1.95539946 :BAN00031: 31 0.288447 0.367072 1.88846060 :BAN00032: 32 0.288551 0.371104 1.86191028 :BAN00033: 33 0.323942 0.460622 0.18102053 :BAN00034: 34 0.324693 0.484750 0.11320913 :BAN00035: 35 0.404380 0.577979 0.00000000 :BAN00036: 36 0.404403 0.578110 0.00000000 :BAN00037: 37 0.614606 0.792992 0.00000000 :BAN00038: 38 0.626728 0.816556 0.00000000 :BAN00039: 39 0.691328 0.863269 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2262 0.0302 2.1447 4.3349 0.0000 1.3568 1.2622 1.2160 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1557 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.440959 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0201 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6058 0.1385 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.777009 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619396 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1212 0.3114 0.1605 0.0645 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130953 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523980495 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443741577 Ry :2S 001: 2S -59.370426266 Ry :2PP001: 2P* -51.072400359 Ry :2P 001: 2P -50.154997426 Ry :3S 001: 3S -6.037916270 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.971 0.000 0.000 547.971 :1S 002: 1S -860.283086592 Ry :2S 002: 2S -108.415016737 Ry :2PP002: 2P* -96.771628919 Ry :2P 002: 2P -94.084336690 Ry :3S 002: 3S -13.171745608 Ry :3PP002: 3P* -9.260691973 Ry :3P 002: 3P -8.891635885 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962412 0.000000 14883.125791 14889.088203 :RTO002: 2 39.160351 0.000000 34991.581206 35030.741557 :RTO003: 3 13.991962 0.000000 0.000000 13.991962 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512347 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492329 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193964 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008498 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004662 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002134 :DIS : CHARGE DISTANCE ( 0.0008498 for atom 1 spin 1) 0.0005098 :BIG check (qbig,qrms,qtot) 0.283D-03 0.405D-03 0.510D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88580 DISTAN 0.227D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.764D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.610D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.177D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 1.1709 Expected 0.0455 Next 0.0359 All 1.2398 :INFO : Bounds 0.428D-01 0.200D+00 0.278D+01 0.428D-01 :DIRM : MEMORY 8/8 RESCALE 3.600 RED 1.171 PRED 0.045 NEXT 0.036 :INFO : DMIXM and Projections 0.428D-01 0.359D-01 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.999D-04 ANGLE= 117.4 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.506D-03 ANGLE= 134.6 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554312 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487119 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285759 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.282 0.000 0.000 -145.282 partial forces :FOR003: 3.ATOM 16.396 0.000 0.000 -16.396 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.282 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.396 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.396000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE398:398. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.53898 *10**21 V / m**2 V20 TOT/SRF= 0.46677 -0.00855 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26949 0.00000 0.00000 -0.26949 0.00000 0.00000 0.00000 -0.26949 0.00000 0.00000 -0.26949 0.00000 0.00000 0.00000 0.53898 0.00000 0.00000 0.53898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73249 *10**21 V / m**2 V20 TOT/SRF= -4.09846 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36624 0.00000 0.00000 2.36624 0.00000 0.00000 0.00000 2.36624 0.00000 0.00000 2.36624 0.00000 0.00000 0.00000 -4.73249 0.00000 0.00000 -4.73249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.198 0.000 0.000 -693.198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.404 0.000 0.000 -16.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391355E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062450E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062450E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545394E-02 :DEN : DENSITY INTEGRALS = -5974.760338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54069 -0.60037 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54069 -0.46610 v5,v5c,v5x -1.36807 -0.60037 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502797 -3.5502797 -3.5423014 -3.5423014 -3.5409470 :EIG00006: -3.5391374 -2.9737336 -2.9733659 -2.1787707 -2.1787183 :EIG00011: -2.1781836 -2.1780290 -2.1772516 -2.1772516 -2.1771194 :EIG00016: -2.1771194 -2.1761318 -2.1760944 -0.4963011 -0.3971071 :EIG00021: -0.0042468 0.0929675 0.1389802 0.1389802 0.1749711 :EIG00026: 0.2346090 0.2346090 0.2747685 0.2942784 0.3496365 :EIG00031: 0.3574148 0.3574148 0.3965795 0.4764424 0.5779788 :EIG00036: 0.5779788 0.6146066 0.7297318 0.7630453 0.8250632 :EIG00041: 0.8250632 0.8257648 0.9270686 1.0974603 1.1368274 :EIG00046: 1.1368274 1.1624479 1.2066300 1.2195387 1.2195387 :EIG00051: 1.3338670 1.3739577 1.5010244 1.5082308 1.5082308 :EIG00056: 1.6336707 1.6336707 1.6419994 1.7083312 1.7083312 :EIG00061: 1.7564125 1.7744652 1.8146484 1.9697678 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125165 0.178415 2.00000000 :BAN00025: 25 0.140754 0.207467 2.00000000 :BAN00026: 26 0.182060 0.245714 2.00000000 :BAN00027: 27 0.209397 0.252101 2.00000000 :BAN00028: 28 0.217573 0.298509 2.00000000 :BAN00029: 29 0.223750 0.316648 2.00000000 :BAN00030: 30 0.232061 0.349637 1.95541065 :BAN00031: 31 0.288451 0.367075 1.88842936 :BAN00032: 32 0.288556 0.371106 1.86190241 :BAN00033: 33 0.323945 0.460623 0.18104279 :BAN00034: 34 0.324696 0.484751 0.11321479 :BAN00035: 35 0.404383 0.577979 0.00000000 :BAN00036: 36 0.404406 0.578110 0.00000000 :BAN00037: 37 0.614607 0.792991 0.00000000 :BAN00038: 38 0.626727 0.816558 0.00000000 :BAN00039: 39 0.691328 0.863271 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84250 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43090 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154980 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2261 0.0302 2.1447 4.3349 0.0000 1.3568 1.2622 1.2160 2.3911 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1357 6.1557 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.438778 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.617010.0201 0.0103 0.5595 1.0575 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6058 0.1385 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.776970 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619403 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4401 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1212 0.3114 0.1605 0.0645 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130953 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523882981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443742640 Ry :2S 001: 2S -59.370425955 Ry :2PP001: 2P* -51.072400278 Ry :2P 001: 2P -50.154997324 Ry :3S 001: 3S -6.037912134 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 547.946 0.000 0.000 547.946 :1S 002: 1S -860.283087440 Ry :2S 002: 2S -108.415017563 Ry :2PP002: 2P* -96.771629735 Ry :2P 002: 2P -94.084337506 Ry :3S 002: 3S -13.171746738 Ry :3PP002: 3P* -9.260693097 Ry :3P 002: 3P -8.891637012 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962373 0.000000 14883.125764 14889.088137 :RTO002: 2 39.160361 0.000000 34991.581429 35030.741791 :RTO003: 3 13.991971 0.000000 0.000000 13.991971 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512593 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1541724 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554312 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487119 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008754 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004786 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002201 :DIS : CHARGE DISTANCE ( 0.0008754 for atom 1 spin 1) 0.0005247 :BIG check (qbig,qrms,qtot) 0.292D-03 0.417D-03 0.525D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88582 DISTAN 0.232D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.786D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.213D+01 :INFO : Block 2 0.612D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.176D+01 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 1.0255 Expected 0.0359 Next 0.0347 All 1.0287 :INFO : Bounds 0.417D-01 0.200D+00 0.289D+01 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 3.561 RED 1.026 PRED 0.036 NEXT 0.035 :INFO : DMIXM and Projections 0.417D-01 0.347D-01 :DIRP : |BROYD|= 0.943D-04 |PRATT|= 0.982D-04 ANGLE= 33.7 DEGREES :DIRB : |BROYD|= 0.453D-03 |PRATT|= 0.505D-03 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533838 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554213 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191699 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.252 0.000 0.000 -145.252 partial forces :FOR003: 3.ATOM 16.404 0.000 0.000 -16.404 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 -145.252 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.404 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 -145.252000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.404000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE399:399. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53516 *10**21 V / m**2 V20 TOT/SRF= 0.46346 -0.00858 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26758 0.00000 0.00000 -0.26758 0.00000 0.00000 0.00000 -0.26758 0.00000 0.00000 -0.26758 0.00000 0.00000 0.00000 0.53516 0.00000 0.00000 0.53516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73342 *10**21 V / m**2 V20 TOT/SRF= -4.09926 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36671 0.00000 0.00000 2.36671 0.00000 0.00000 0.00000 2.36671 0.00000 0.00000 2.36671 0.00000 0.00000 0.00000 -4.73342 0.00000 0.00000 -4.73342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 0.05531 0.00000 0.00000 0.05531 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.490 0.000 0.000 -693.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.392 0.000 0.000 -16.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390930E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390930E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062039E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062039E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545394E-02 :DEN : DENSITY INTEGRALS = -5974.759934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60039 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36809 -0.60039 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5502965 -3.5502965 -3.5423181 -3.5423181 -3.5409457 :EIG00006: -3.5391361 -2.9737286 -2.9733609 -2.1787701 -2.1787177 :EIG00011: -2.1781830 -2.1780284 -2.1772511 -2.1772511 -2.1771189 :EIG00016: -2.1771189 -2.1761313 -2.1760939 -0.4963046 -0.3971081 :EIG00021: -0.0042492 0.0929533 0.1389744 0.1389744 0.1749521 :EIG00026: 0.2346047 0.2346047 0.2747679 0.2942762 0.3496167 :EIG00031: 0.3574096 0.3574096 0.3965607 0.4764424 0.5779788 :EIG00036: 0.5779788 0.6146052 0.7297225 0.7630466 0.8250614 :EIG00041: 0.8250614 0.8257673 0.9270690 1.0974654 1.1368271 :EIG00046: 1.1368271 1.1624497 1.2066319 1.2195392 1.2195392 :EIG00051: 1.3338685 1.3739572 1.5010206 1.5082310 1.5082310 :EIG00056: 1.6336715 1.6336715 1.6419913 1.7083276 1.7083276 :EIG00061: 1.7564158 1.7744642 1.8146457 1.9697716 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125155 0.178412 2.00000000 :BAN00025: 25 0.140752 0.207464 2.00000000 :BAN00026: 26 0.182053 0.245709 2.00000000 :BAN00027: 27 0.209380 0.252086 2.00000000 :BAN00028: 28 0.217565 0.298505 2.00000000 :BAN00029: 29 0.223738 0.316646 2.00000000 :BAN00030: 30 0.232054 0.349617 1.95538264 :BAN00031: 31 0.288441 0.367069 1.88850745 :BAN00032: 32 0.288543 0.371100 1.86192186 :BAN00033: 33 0.323938 0.460620 0.18098728 :BAN00034: 34 0.324688 0.484747 0.11320077 :BAN00035: 35 0.404376 0.577979 0.00000000 :BAN00036: 36 0.404400 0.578110 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816554 0.00000000 :BAN00039: 39 0.691328 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2262 0.0302 2.1447 4.3349 0.0000 1.3568 1.2623 1.2161 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1558 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.444109 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849931 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0201 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6058 0.1385 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.777108 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619386 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1212 0.3114 0.1605 0.0645 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130953 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524169071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443744309 Ry :2S 001: 2S -59.370429558 Ry :2PP001: 2P* -51.072403538 Ry :2P 001: 2P -50.155000616 Ry :3S 001: 3S -6.037922549 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.107 0.000 0.000 548.107 :1S 002: 1S -860.283089750 Ry :2S 002: 2S -108.415019380 Ry :2PP002: 2P* -96.771631683 Ry :2P 002: 2P -94.084339438 Ry :3S 002: 3S -13.171746233 Ry :3PP002: 3P* -9.260692583 Ry :3P 002: 3P -8.891636457 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962464 0.000000 14883.125588 14889.088051 :RTO002: 2 39.160357 0.000000 34991.581488 35030.741845 :RTO003: 3 13.991951 0.000000 0.000000 13.991951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511953 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542484 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193859 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533838 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554213 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191699 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008159 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004487 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002030 :DIS : CHARGE DISTANCE ( 0.0008159 for atom 1 spin 1) 0.0004892 :BIG check (qbig,qrms,qtot) 0.272D-03 0.389D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.217D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.731D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.614D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.9331 Expected 0.0347 Next 0.0371 All 0.9303 :INFO : Bounds 0.448D-01 0.200D+00 0.270D+01 0.448D-01 :DIRM : MEMORY 8/8 RESCALE 3.524 RED 0.933 PRED 0.035 NEXT 0.037 :INFO : DMIXM and Projections 0.448D-01 0.371D-01 :DIRP : |BROYD|= 0.287D-04 |PRATT|= 0.978D-04 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.505D-03 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533851 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554185 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487188 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285769 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.383 0.000 0.000 -145.383 partial forces :FOR003: 3.ATOM 16.392 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.383 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.392 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.383000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.392000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE400:400. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.53420 *10**21 V / m**2 V20 TOT/SRF= 0.46263 -0.00859 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26710 0.00000 0.00000 -0.26710 0.00000 0.00000 0.00000 -0.26710 0.00000 0.00000 -0.26710 0.00000 0.00000 0.00000 0.53420 0.00000 0.00000 0.53420 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73372 *10**21 V / m**2 V20 TOT/SRF= -4.09952 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36686 0.00000 0.00000 2.36686 0.00000 0.00000 0.00000 2.36686 0.00000 0.00000 2.36686 0.00000 0.00000 0.00000 -4.73372 0.00000 0.00000 -4.73372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11061 *10**21 V / m**2 V20 TOT/SRF= -0.09579 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11061 0.00000 0.00000 -0.11061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.553 0.000 0.000 -693.553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.390 0.000 0.000 -16.390 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390787E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390787E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545390E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545390E-02 :DEN : DENSITY INTEGRALS = -5974.759880 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60040 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36810 -0.60040 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503007 -3.5503007 -3.5423224 -3.5423224 -3.5409455 :EIG00006: -3.5391359 -2.9737274 -2.9733597 -2.1787693 -2.1787169 :EIG00011: -2.1781822 -2.1780276 -2.1772504 -2.1772504 -2.1771182 :EIG00016: -2.1771182 -2.1761305 -2.1760932 -0.4963054 -0.3971082 :EIG00021: -0.0042498 0.0929497 0.1389729 0.1389729 0.1749473 :EIG00026: 0.2346037 0.2346037 0.2747677 0.2942756 0.3496116 :EIG00031: 0.3574082 0.3574082 0.3965560 0.4764425 0.5779789 :EIG00036: 0.5779789 0.6146049 0.7297202 0.7630469 0.8250609 :EIG00041: 0.8250609 0.8257680 0.9270691 1.0974666 1.1368271 :EIG00046: 1.1368271 1.1624501 1.2066324 1.2195395 1.2195395 :EIG00051: 1.3338690 1.3739571 1.5010197 1.5082310 1.5082310 :EIG00056: 1.6336718 1.6336718 1.6419893 1.7083266 1.7083266 :EIG00061: 1.7564167 1.7744639 1.8146450 1.9697725 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125152 0.178412 2.00000000 :BAN00025: 25 0.140751 0.207463 2.00000000 :BAN00026: 26 0.182052 0.245707 2.00000000 :BAN00027: 27 0.209376 0.252083 2.00000000 :BAN00028: 28 0.217563 0.298504 2.00000000 :BAN00029: 29 0.223735 0.316646 2.00000000 :BAN00030: 30 0.232052 0.349612 1.95537551 :BAN00031: 31 0.288438 0.367068 1.88849200 :BAN00032: 32 0.288540 0.371099 1.86196218 :BAN00033: 33 0.323936 0.460619 0.18097316 :BAN00034: 34 0.324687 0.484746 0.11319715 :BAN00035: 35 0.404375 0.577979 0.00000000 :BAN00036: 36 0.404398 0.578110 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816553 0.00000000 :BAN00039: 39 0.691328 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84249 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43089 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2262 0.0302 2.1447 4.3349 0.0000 1.3568 1.2623 1.2161 2.3910 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1558 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.445440 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616910.0201 0.0103 0.5595 1.0574 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6058 0.1385 0.0584 0.2461 0.0101 0.2696 :VZZ002: EFG INSIDE SPHERE 2 = -4.777151 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619382 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1722 0.1212 0.3114 0.1605 0.0644 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.130953 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524229783 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443744425 Ry :2S 001: 2S -59.370430277 Ry :2PP001: 2P* -51.072404153 Ry :2P 001: 2P -50.155001241 Ry :3S 001: 3S -6.037925238 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.142 0.000 0.000 548.142 :1S 002: 1S -860.283089097 Ry :2S 002: 2S -108.415018769 Ry :2PP002: 2P* -96.771631074 Ry :2P 002: 2P -94.084338828 Ry :3S 002: 3S -13.171745456 Ry :3PP002: 3P* -9.260691807 Ry :3P 002: 3P -8.891635679 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962488 0.000000 14883.125507 14889.087996 :RTO002: 2 39.160349 0.000000 34991.581539 35030.741888 :RTO003: 3 13.991946 0.000000 0.000000 13.991946 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1542688 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8492100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533851 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554185 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487188 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007999 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001986 :DIS : CHARGE DISTANCE ( 0.0007999 for atom 1 spin 1) 0.0004795 :BIG check (qbig,qrms,qtot) 0.267D-03 0.381D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88581 DISTAN 0.213D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.716D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 0.9800 Expected 0.0371 Next 0.0321 All 0.9799 :INFO : Bounds 0.457D-01 0.200D+00 0.311D+01 0.457D-01 :DIRM : MEMORY 8/8 RESCALE 3.488 RED 0.980 PRED 0.037 NEXT 0.032 :INFO : DMIXM and Projections 0.457D-01 0.321D-01 :DIRP : |BROYD|= 0.523D-03 |PRATT|= 0.968D-04 ANGLE= 31.3 DEGREES :DIRB : |BROYD|= 0.223D-02 |PRATT|= 0.505D-03 ANGLE= 43.5 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534102 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487568 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285773 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.411 0.000 0.000 -145.411 partial forces :FOR003: 3.ATOM 16.390 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.411 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.390 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.411000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.390000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE401:401. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.51720 *10**21 V / m**2 V20 TOT/SRF= 0.44791 -0.00876 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25860 0.00000 0.00000 -0.25860 0.00000 0.00000 0.00000 -0.25860 0.00000 0.00000 -0.25860 0.00000 0.00000 0.00000 0.51720 0.00000 0.00000 0.51720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73887 *10**21 V / m**2 V20 TOT/SRF= -4.10398 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36944 0.00000 0.00000 2.36944 0.00000 0.00000 0.00000 2.36944 0.00000 0.00000 2.36944 0.00000 0.00000 0.00000 -4.73887 0.00000 0.00000 -4.73887 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.423 0.000 0.000 -694.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.347 0.000 0.000 -16.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388126E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388126E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059767E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059767E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545273E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545273E-02 :DEN : DENSITY INTEGRALS = -5974.759516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54077 -0.60053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07467 0.54077 -0.46611 v5,v5c,v5x -1.36822 -0.60053 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503769 -3.5503769 -3.5423986 -3.5423986 -3.5409429 :EIG00006: -3.5391332 -2.9737068 -2.9733391 -2.1787484 -2.1786960 :EIG00011: -2.1781615 -2.1780069 -2.1772301 -2.1772301 -2.1770979 :EIG00016: -2.1770979 -2.1761101 -2.1760727 -0.4963172 -0.3971079 :EIG00021: -0.0042605 0.0928859 0.1389467 0.1389467 0.1748612 :EIG00026: 0.2345863 0.2345863 0.2747629 0.2942635 0.3495216 :EIG00031: 0.3573835 0.3573835 0.3964711 0.4764438 0.5779810 :EIG00036: 0.5779810 0.6146007 0.7296803 0.7630527 0.8250526 :EIG00041: 0.8250526 0.8257805 0.9270722 1.0974888 1.1368264 :EIG00046: 1.1368264 1.1624577 1.2066422 1.2195436 1.2195436 :EIG00051: 1.3338775 1.3739572 1.5010040 1.5082332 1.5082332 :EIG00056: 1.6336754 1.6336754 1.6419547 1.7083096 1.7083096 :EIG00061: 1.7564318 1.7744602 1.8146330 1.9697900 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125107 0.178404 2.00000000 :BAN00025: 25 0.140740 0.207447 2.00000000 :BAN00026: 26 0.182024 0.245685 2.00000000 :BAN00027: 27 0.209301 0.252018 2.00000000 :BAN00028: 28 0.217526 0.298482 2.00000000 :BAN00029: 29 0.223692 0.316636 2.00000000 :BAN00030: 30 0.232021 0.349522 1.95525001 :BAN00031: 31 0.288390 0.367042 1.88888315 :BAN00032: 32 0.288483 0.371072 1.86200991 :BAN00033: 33 0.323901 0.460604 0.18072488 :BAN00034: 34 0.324652 0.484730 0.11313205 :BAN00035: 35 0.404343 0.577981 0.00000000 :BAN00036: 36 0.404367 0.578112 0.00000000 :BAN00037: 37 0.614601 0.792995 0.00000000 :BAN00038: 38 0.626737 0.816534 0.00000000 :BAN00039: 39 0.691328 0.863251 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43084 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155446 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2265 0.0302 2.1447 4.3349 0.0000 1.3567 1.2627 1.2162 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1561 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.468645 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616810.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1241 1.6056 0.1385 0.0584 0.2461 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.777843 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619305 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130953 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525168076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443741737 Ry :2S 001: 2S -59.370440530 Ry :2PP001: 2P* -51.072412235 Ry :2P 001: 2P -50.155009524 Ry :3S 001: 3S -6.037973652 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.599 0.000 0.000 548.599 :1S 002: 1S -860.283063096 Ry :2S 002: 2S -108.414995371 Ry :2PP002: 2P* -96.771607350 Ry :2P 002: 2P -94.084315149 Ry :3S 002: 3S -13.171724121 Ry :3PP002: 3P* -9.260670552 Ry :3P 002: 3P -8.891614479 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962932 0.000000 14883.123996 14889.086928 :RTO002: 2 39.160133 0.000000 34991.582274 35030.742408 :RTO003: 3 13.991863 0.000000 0.000000 13.991863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508815 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1546378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193049 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534102 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487568 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005044 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002761 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001226 :DIS : CHARGE DISTANCE ( 0.0005044 for atom 1 spin 1) 0.0003010 :BIG check (qbig,qrms,qtot) 0.168D-03 0.240D-03 0.301D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.134D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.451D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.618D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.174D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 0.6295 Expected 0.0321 Next 0.0495 All 0.6300 :INFO : Bounds 0.725D-01 0.200D+00 0.202D+01 0.725D-01 :DIRM : MEMORY 8/8 RESCALE 3.454 RED 0.629 PRED 0.032 NEXT 0.050 :INFO : DMIXM and Projections 0.725D-01 0.495D-01 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.957D-04 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.795D-03 |PRATT|= 0.505D-03 ANGLE= 43.8 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534187 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553442 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487711 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.824 0.000 0.000 -145.824 partial forces :FOR003: 3.ATOM 16.347 0.000 0.000 -16.347 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 -145.824 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.347 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 -145.824000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.347000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE402:402. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.51109 *10**21 V / m**2 V20 TOT/SRF= 0.44262 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25555 0.00000 0.00000 -0.25555 0.00000 0.00000 0.00000 -0.25555 0.00000 0.00000 -0.25555 0.00000 0.00000 0.00000 0.51109 0.00000 0.00000 0.51109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74087 *10**21 V / m**2 V20 TOT/SRF= -4.10572 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37044 0.00000 0.00000 2.37044 0.00000 0.00000 0.00000 2.37044 0.00000 0.00000 2.37044 0.00000 0.00000 0.00000 -4.74087 0.00000 0.00000 -4.74087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.720 0.000 0.000 -694.720 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.331 0.000 0.000 -16.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387227E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387227E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545233E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545233E-02 :DEN : DENSITY INTEGRALS = -5974.759457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54079 -0.46611 v5,v5c,v5x -1.36827 -0.60058 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504045 -3.5504045 -3.5424261 -3.5424261 -3.5409423 :EIG00006: -3.5391325 -2.9736988 -2.9733311 -2.1787398 -2.1786874 :EIG00011: -2.1781530 -2.1779984 -2.1772217 -2.1772217 -2.1770895 :EIG00016: -2.1770895 -2.1761016 -2.1760642 -0.4963212 -0.3971075 :EIG00021: -0.0042641 0.0928630 0.1389373 0.1389373 0.1748302 :EIG00026: 0.2345800 0.2345800 0.2747611 0.2942588 0.3494891 :EIG00031: 0.3573745 0.3573745 0.3964404 0.4764445 0.5779818 :EIG00036: 0.5779818 0.6145994 0.7296660 0.7630548 0.8250498 :EIG00041: 0.8250498 0.8257849 0.9270735 1.0974969 1.1368262 :EIG00046: 1.1368262 1.1624605 1.2066459 1.2195452 1.2195452 :EIG00051: 1.3338806 1.3739573 1.5009986 1.5082342 1.5082342 :EIG00056: 1.6336767 1.6336767 1.6419423 1.7083035 1.7083035 :EIG00061: 1.7564372 1.7744590 1.8146287 1.9697964 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125092 0.178401 2.00000000 :BAN00025: 25 0.140736 0.207442 2.00000000 :BAN00026: 26 0.182014 0.245677 2.00000000 :BAN00027: 27 0.209274 0.251994 2.00000000 :BAN00028: 28 0.217512 0.298474 2.00000000 :BAN00029: 29 0.223679 0.316633 2.00000000 :BAN00030: 30 0.232010 0.349490 1.95520497 :BAN00031: 31 0.288373 0.367032 1.88901216 :BAN00032: 32 0.288462 0.371062 1.86203895 :BAN00033: 33 0.323889 0.460599 0.18063564 :BAN00034: 34 0.324640 0.484724 0.11310828 :BAN00035: 35 0.404332 0.577982 0.00000000 :BAN00036: 36 0.404355 0.578112 0.00000000 :BAN00037: 37 0.614599 0.792996 0.00000000 :BAN00038: 38 0.626740 0.816527 0.00000000 :BAN00039: 39 0.691328 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43083 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155581 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3567 1.2628 1.2163 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1562 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.476940 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849726 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778068 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619277 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1605 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130953 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525482552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443741024 Ry :2S 001: 2S -59.370444564 Ry :2PP001: 2P* -51.072415477 Ry :2P 001: 2P -50.155012840 Ry :3S 001: 3S -6.037991293 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.754 0.000 0.000 548.754 :1S 002: 1S -860.283051741 Ry :2S 002: 2S -108.414985148 Ry :2PP002: 2P* -96.771596970 Ry :2P 002: 2P -94.084304790 Ry :3S 002: 3S -13.171715258 Ry :3PP002: 3P* -9.260661726 Ry :3P 002: 3P -8.891605686 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963093 0.000000 14883.123458 14889.086551 :RTO002: 2 39.160044 0.000000 34991.582517 35030.742561 :RTO003: 3 13.991830 0.000000 0.000000 13.991830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507734 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547728 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8490129 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192772 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534187 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553442 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487711 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002154 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000954 :DIS : CHARGE DISTANCE ( 0.0003965 for atom 1 spin 1) 0.0002358 :BIG check (qbig,qrms,qtot) 0.132D-03 0.188D-03 0.236D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88586 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.355D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.620D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.174D+01 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 0.7864 Expected 0.0495 Next 0.0488 All 0.7873 :INFO : Bounds 0.921D-01 0.200D+00 0.205D+01 0.921D-01 :DIRM : MEMORY 8/8 RESCALE 3.420 RED 0.786 PRED 0.050 NEXT 0.049 :INFO : DMIXM and Projections 0.921D-01 0.488D-01 :DIRP : |BROYD|= 0.213D-03 |PRATT|= 0.945D-04 ANGLE= 30.4 DEGREES :DIRB : |BROYD|= 0.926D-03 |PRATT|= 0.505D-03 ANGLE= 43.4 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534285 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191763 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.966 0.000 0.000 -145.966 partial forces :FOR003: 3.ATOM 16.331 0.000 0.000 -16.331 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 -145.966 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.331 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 -145.966000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.331000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE403:403. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34413E+00 :EFG001: EFG = 0.50388 *10**21 V / m**2 V20 TOT/SRF= 0.43638 -0.00888 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25194 0.00000 0.00000 -0.25194 0.00000 0.00000 0.00000 -0.25194 0.00000 0.00000 -0.25194 0.00000 0.00000 0.00000 0.50388 0.00000 0.00000 0.50388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74362 *10**21 V / m**2 V20 TOT/SRF= -4.10809 0.00374 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37181 0.00000 0.00000 2.37181 0.00000 0.00000 0.00000 2.37181 0.00000 0.00000 2.37181 0.00000 0.00000 0.00000 -4.74362 0.00000 0.00000 -4.74362 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11042 *10**21 V / m**2 V20 TOT/SRF= -0.09563 -0.00667 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 0.05521 0.00000 0.00000 0.05521 0.00000 0.00000 0.00000 -0.11042 0.00000 0.00000 -0.11042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.033 0.000 0.000 -695.033 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.308 0.000 0.000 -16.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386381E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386381E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545204E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545204E-02 :DEN : DENSITY INTEGRALS = -5974.759525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36832 -0.60064 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504366 -3.5504366 -3.5424582 -3.5424582 -3.5409414 :EIG00006: -3.5391316 -2.9736881 -2.9733204 -2.1787282 -2.1786757 :EIG00011: -2.1781415 -2.1779869 -2.1772100 -2.1772100 -2.1770778 :EIG00016: -2.1770778 -2.1760897 -2.1760523 -0.4963254 -0.3971065 :EIG00021: -0.0042680 0.0928364 0.1389263 0.1389263 0.1747939 :EIG00026: 0.2345730 0.2345730 0.2747591 0.2942535 0.3494512 :EIG00031: 0.3573641 0.3573641 0.3964045 0.4764459 0.5779831 :EIG00036: 0.5779831 0.6145982 0.7296494 0.7630572 0.8250468 :EIG00041: 0.8250468 0.8257901 0.9270753 1.0975067 1.1368261 :EIG00046: 1.1368261 1.1624639 1.2066507 1.2195473 1.2195473 :EIG00051: 1.3338844 1.3739575 1.5009926 1.5082359 1.5082359 :EIG00056: 1.6336785 1.6336785 1.6419279 1.7082964 1.7082964 :EIG00061: 1.7564435 1.7744576 1.8146240 1.9698044 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125073 0.178398 2.00000000 :BAN00025: 25 0.140732 0.207435 2.00000000 :BAN00026: 26 0.182003 0.245667 2.00000000 :BAN00027: 27 0.209242 0.251967 2.00000000 :BAN00028: 28 0.217496 0.298464 2.00000000 :BAN00029: 29 0.223663 0.316629 2.00000000 :BAN00030: 30 0.231997 0.349452 1.95515222 :BAN00031: 31 0.288353 0.367021 1.88916434 :BAN00032: 32 0.288438 0.371051 1.86207244 :BAN00033: 33 0.323874 0.460593 0.18053081 :BAN00034: 34 0.324625 0.484718 0.11308019 :BAN00035: 35 0.404318 0.577983 0.00000000 :BAN00036: 36 0.404342 0.578113 0.00000000 :BAN00037: 37 0.614598 0.792998 0.00000000 :BAN00038: 38 0.626744 0.816520 0.00000000 :BAN00039: 39 0.691329 0.863239 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4797 6.2268 0.0302 2.1447 4.3349 0.0000 1.3566 1.2630 1.2163 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1563 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.486674 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1241 1.6055 0.1384 0.0584 0.2460 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.778280 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619245 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1604 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130952 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525802595 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443739895 Ry :2S 001: 2S -59.370449069 Ry :2PP001: 2P* -51.072419041 Ry :2P 001: 2P -50.155016491 Ry :3S 001: 3S -6.038011759 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.912 0.000 0.000 548.912 :1S 002: 1S -860.283035632 Ry :2S 002: 2S -108.414970584 Ry :2PP002: 2P* -96.771582179 Ry :2P 002: 2P -94.084290030 Ry :3S 002: 3S -13.171703062 Ry :3PP002: 3P* -9.260649589 Ry :3P 002: 3P -8.891593605 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963284 0.000000 14883.122898 14889.086182 :RTO002: 2 39.159924 0.000000 34991.582673 35030.742596 :RTO003: 3 13.991783 0.000000 0.000000 13.991783 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549322 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489488 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192449 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534285 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553206 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191763 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002693 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001428 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000640 :DIS : CHARGE DISTANCE ( 0.0002693 for atom 1 spin 1) 0.0001587 :BIG check (qbig,qrms,qtot) 0.898D-04 0.127D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.712D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.242D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.248D+01 :INFO : Block 2 0.609D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 0.6792 Expected 0.0488 Next 0.0525 All 0.6817 :INFO : Bounds 0.135D+00 0.200D+00 0.190D+01 0.135D+00 :DIRM : MEMORY 8/8 RESCALE 4.171 RED 0.679 PRED 0.049 NEXT 0.053 :INFO : DMIXM and Projections 0.135D+00 0.525D-01 :DIRP : |BROYD|= 0.541D-03 |PRATT|= 0.114D-03 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.200D-02 |PRATT|= 0.509D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.135 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552707 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285907 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.121 0.000 0.000 -146.121 partial forces :FOR003: 3.ATOM 16.308 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.121 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.121000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.308000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE404:404. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48808 *10**21 V / m**2 V20 TOT/SRF= 0.42269 -0.00903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24404 0.00000 0.00000 -0.24404 0.00000 0.00000 0.00000 -0.24404 0.00000 0.00000 -0.24404 0.00000 0.00000 0.00000 0.48808 0.00000 0.00000 0.48808 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74925 *10**21 V / m**2 V20 TOT/SRF= -4.11297 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37462 0.00000 0.00000 2.37462 0.00000 0.00000 0.00000 2.37462 0.00000 0.00000 2.37462 0.00000 0.00000 0.00000 -4.74925 0.00000 0.00000 -4.74925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.746 0.000 0.000 -695.746 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.258 0.000 0.000 -16.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384564E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056009E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545158E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545158E-02 :DEN : DENSITY INTEGRALS = -5974.759361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36843 -0.60076 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505056 -3.5505056 -3.5425273 -3.5425273 -3.5409379 :EIG00006: -3.5391281 -2.9736655 -2.9732978 -2.1787072 -2.1786548 :EIG00011: -2.1781207 -2.1779661 -2.1771890 -2.1771890 -2.1770568 :EIG00016: -2.1770568 -2.1760684 -2.1760310 -0.4963352 -0.3971053 :EIG00021: -0.0042765 0.0927792 0.1389032 0.1389032 0.1747161 :EIG00026: 0.2345579 0.2345579 0.2747556 0.2942430 0.3493696 :EIG00031: 0.3573423 0.3573423 0.3963273 0.4764483 0.5779855 :EIG00036: 0.5779855 0.6145953 0.7296135 0.7630627 0.8250404 :EIG00041: 0.8250404 0.8258013 0.9270791 1.0975278 1.1368259 :EIG00046: 1.1368259 1.1624713 1.2066607 1.2195516 1.2195516 :EIG00051: 1.3338924 1.3739577 1.5009794 1.5082391 1.5082391 :EIG00056: 1.6336824 1.6336824 1.6418972 1.7082814 1.7082814 :EIG00061: 1.7564573 1.7744549 1.8146139 1.9698213 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125033 0.178392 2.00000000 :BAN00025: 25 0.140722 0.207422 2.00000000 :BAN00026: 26 0.181979 0.245647 2.00000000 :BAN00027: 27 0.209174 0.251908 2.00000000 :BAN00028: 28 0.217463 0.298445 2.00000000 :BAN00029: 29 0.223631 0.316621 2.00000000 :BAN00030: 30 0.231969 0.349370 1.95503870 :BAN00031: 31 0.288310 0.366998 1.88949662 :BAN00032: 32 0.288386 0.371027 1.86214119 :BAN00033: 33 0.323843 0.460581 0.18030357 :BAN00034: 34 0.324594 0.484705 0.11301992 :BAN00035: 35 0.404290 0.577986 0.00000000 :BAN00036: 36 0.404314 0.578115 0.00000000 :BAN00037: 37 0.614595 0.793001 0.00000000 :BAN00038: 38 0.626752 0.816503 0.00000000 :BAN00039: 39 0.691329 0.863225 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4797 6.2271 0.0302 2.1447 4.3349 0.0000 1.3566 1.2633 1.2165 2.3907 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4138 0.1357 6.1566 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.508031 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.778731 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619176 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1604 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130951 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526567103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.509345567 = 26.1606091866 sum_i Sigma_oo(i)*n(i)/2= 81.7882134596 *n/2= 81.9117097606 :EORB -0.647135657086 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443738409 Ry :2S 001: 2S -59.370459263 Ry :2PP001: 2P* -51.072427280 Ry :2P 001: 2P -50.155024912 Ry :3S 001: 3S -6.038055308 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.279 0.000 0.000 549.279 :1S 002: 1S -860.283009323 Ry :2S 002: 2S -108.414946519 Ry :2PP002: 2P* -96.771557833 Ry :2P 002: 2P -94.084265723 Ry :3S 002: 3S -13.171681192 Ry :3PP002: 3P* -9.260627812 Ry :3P 002: 3P -8.891571894 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963686 0.000000 14883.121816 14889.085502 :RTO002: 2 39.159708 0.000000 34991.582967 35030.742675 :RTO003: 3 13.991684 0.000000 0.000000 13.991684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552681 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488162 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191756 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552707 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000080 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000035 :DIS : CHARGE DISTANCE ( 0.0000096 for atom 1 spin 1) 0.0000071 :BIG check (qbig,qrms,qtot) 0.321D-05 0.532D-05 0.707D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.463D-04 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.975D-04 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.618D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.170D+01 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.0541 Expected 0.0525 Next 0.7449 All 0.0418 :INFO : Bounds 0.270D+00 0.200D+00 0.134D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 4.068 RED 0.054 PRED 0.053 NEXT 0.745 :INFO : DMIXM and Projections 0.134D+00 0.745D+00 :DIRP : |BROYD|= 0.244D-04 |PRATT|= 0.721D-05 ANGLE= 21.1 DEGREES :DIRB : |BROYD|= 0.596D-04 |PRATT|= 0.211D-04 ANGLE= 27.6 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552701 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.285976 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.467 0.000 0.000 -146.467 partial forces :FOR003: 3.ATOM 16.258 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.467 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.258000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE405:405. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48773 *10**21 V / m**2 V20 TOT/SRF= 0.42239 -0.00903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24387 0.00000 0.00000 -0.24387 0.00000 0.00000 0.00000 -0.24387 0.00000 0.00000 -0.24387 0.00000 0.00000 0.00000 0.48773 0.00000 0.00000 0.48773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74957 *10**21 V / m**2 V20 TOT/SRF= -4.11325 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37479 0.00000 0.00000 2.37479 0.00000 0.00000 0.00000 2.37479 0.00000 0.00000 2.37479 0.00000 0.00000 0.00000 -4.74957 0.00000 0.00000 -4.74957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11034 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.719 0.000 0.000 -695.719 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.254 0.000 0.000 -16.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384776E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384776E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545192E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545192E-02 :DEN : DENSITY INTEGRALS = -5974.759313 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36843 -0.60076 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505061 -3.5505061 -3.5425277 -3.5425277 -3.5409371 :EIG00006: -3.5391272 -2.9736643 -2.9732966 -2.1787077 -2.1786553 :EIG00011: -2.1781212 -2.1779666 -2.1771893 -2.1771893 -2.1770571 :EIG00016: -2.1770571 -2.1760686 -2.1760313 -0.4963349 -0.3971051 :EIG00021: -0.0042760 0.0927792 0.1389035 0.1389035 0.1747157 :EIG00026: 0.2345581 0.2345581 0.2747561 0.2942435 0.3493692 :EIG00031: 0.3573426 0.3573426 0.3963268 0.4764487 0.5779856 :EIG00036: 0.5779856 0.6145956 0.7296135 0.7630629 0.8250407 :EIG00041: 0.8250407 0.8258015 0.9270795 1.0975283 1.1368262 :EIG00046: 1.1368262 1.1624716 1.2066610 1.2195518 1.2195518 :EIG00051: 1.3338925 1.3739578 1.5009796 1.5082395 1.5082395 :EIG00056: 1.6336827 1.6336827 1.6418975 1.7082817 1.7082817 :EIG00061: 1.7564576 1.7744554 1.8146141 1.9698218 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125033 0.178392 2.00000000 :BAN00025: 25 0.140723 0.207423 2.00000000 :BAN00026: 26 0.181979 0.245648 2.00000000 :BAN00027: 27 0.209174 0.251908 2.00000000 :BAN00028: 28 0.217463 0.298446 2.00000000 :BAN00029: 29 0.223631 0.316621 2.00000000 :BAN00030: 30 0.231969 0.349370 1.95503742 :BAN00031: 31 0.288310 0.366999 1.88950061 :BAN00032: 32 0.288387 0.371027 1.86214162 :BAN00033: 33 0.323844 0.460581 0.18030102 :BAN00034: 34 0.324595 0.484705 0.11301933 :BAN00035: 35 0.404290 0.577986 0.00000000 :BAN00036: 36 0.404314 0.578116 0.00000000 :BAN00037: 37 0.614596 0.793001 0.00000000 :BAN00038: 38 0.626753 0.816503 0.00000000 :BAN00039: 39 0.691330 0.863225 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521241 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775346 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619002 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529028949 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443739187 Ry :2S 001: 2S -59.370459987 Ry :2PP001: 2P* -51.072428018 Ry :2P 001: 2P -50.155025648 Ry :3S 001: 3S -6.038055334 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.261 0.000 0.000 549.261 :1S 002: 1S -860.283011065 Ry :2S 002: 2S -108.414947843 Ry :2PP002: 2P* -96.771559234 Ry :2P 002: 2P -94.084267114 Ry :3S 002: 3S -13.171681610 Ry :3PP002: 3P* -9.260628228 Ry :3P 002: 3P -8.891572296 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963417 0.000000 14883.121981 14889.085399 :RTO002: 2 39.156267 0.000000 34991.582804 35030.739071 :RTO003: 3 13.991603 0.000000 0.000000 13.991603 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497760 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190016 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552701 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001622 :DIS : CHARGE DISTANCE ( 0.0007760 for atom 1 spin 1) 0.0004891 :BIG check (qbig,qrms,qtot) 0.259D-03 0.389D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.617D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.244D+01 :INFO : Block 2 0.622D+00 :INFO : Block 3 0.105D+01 :INFO : Block 4 0.170D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 55.7599 Expected 0.7449 Next 0.0157 All 61.5959 :INFO : Bounds 0.671D-01 0.200D+00 0.637D+01 0.671D-01 :DIRM : MEMORY 8/8 RESCALE 4.059 RED 55.760 PRED 0.745 NEXT 0.016 :INFO : DMIXM and Projections 0.671D-01 0.157D-01 :DIRP : |BROYD|= 0.374D-04 |PRATT|= 0.169D-03 ANGLE= 118.4 DEGREES :DIRB : |BROYD|= 0.962D-04 |PRATT|= 0.650D-03 ANGLE= 127.0 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552696 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488237 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191786 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270843 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.458 0.000 0.000 -146.458 partial forces :FOR003: 3.ATOM 16.254 0.000 0.000 -16.254 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 -146.458 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.254 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 -146.458000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.254000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE406:406. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48777 *10**21 V / m**2 V20 TOT/SRF= 0.42242 -0.00903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24389 0.00000 0.00000 -0.24389 0.00000 0.00000 0.00000 -0.24389 0.00000 0.00000 -0.24389 0.00000 0.00000 0.00000 0.48777 0.00000 0.00000 0.48777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74924 *10**21 V / m**2 V20 TOT/SRF= -4.11296 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37462 0.00000 0.00000 2.37462 0.00000 0.00000 0.00000 2.37462 0.00000 0.00000 2.37462 0.00000 0.00000 0.00000 -4.74924 0.00000 0.00000 -4.74924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11033 *10**21 V / m**2 V20 TOT/SRF= -0.09555 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11033 0.00000 0.00000 -0.11033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.784 0.000 0.000 -695.784 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.258 0.000 0.000 -16.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384455E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384455E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055980E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055980E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545154E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545154E-02 :DEN : DENSITY INTEGRALS = -5974.759265 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36844 -0.60076 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505075 -3.5505075 -3.5425292 -3.5425292 -3.5409383 :EIG00006: -3.5391284 -2.9736654 -2.9732977 -2.1787076 -2.1786552 :EIG00011: -2.1781211 -2.1779665 -2.1771894 -2.1771894 -2.1770572 :EIG00016: -2.1770572 -2.1760689 -2.1760315 -0.4963356 -0.3971055 :EIG00021: -0.0042768 0.0927777 0.1389025 0.1389025 0.1747141 :EIG00026: 0.2345573 0.2345573 0.2747553 0.2942425 0.3493676 :EIG00031: 0.3573415 0.3573415 0.3963254 0.4764482 0.5779854 :EIG00036: 0.5779854 0.6145951 0.7296125 0.7630628 0.8250401 :EIG00041: 0.8250401 0.8258016 0.9270791 1.0975283 1.1368259 :EIG00046: 1.1368259 1.1624715 1.2066608 1.2195517 1.2195517 :EIG00051: 1.3338925 1.3739577 1.5009789 1.5082390 1.5082390 :EIG00056: 1.6336825 1.6336825 1.6418964 1.7082810 1.7082810 :EIG00061: 1.7564577 1.7744548 1.8146135 1.9698216 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125032 0.178391 2.00000000 :BAN00025: 25 0.140722 0.207422 2.00000000 :BAN00026: 26 0.181978 0.245647 2.00000000 :BAN00027: 27 0.209172 0.251906 2.00000000 :BAN00028: 28 0.217462 0.298444 2.00000000 :BAN00029: 29 0.223630 0.316621 2.00000000 :BAN00030: 30 0.231968 0.349368 1.95503468 :BAN00031: 31 0.288309 0.366998 1.88949957 :BAN00032: 32 0.288385 0.371026 1.86213921 :BAN00033: 33 0.323842 0.460580 0.18029542 :BAN00034: 34 0.324593 0.484704 0.11301689 :BAN00035: 35 0.404289 0.577985 0.00000000 :BAN00036: 36 0.404314 0.578115 0.00000000 :BAN00037: 37 0.614595 0.793001 0.00000000 :BAN00038: 38 0.626753 0.816503 0.00000000 :BAN00039: 39 0.691329 0.863225 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43059 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157140 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2283 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521286 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775425 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619000 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3387 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529078211 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443739225 Ry :2S 001: 2S -59.370460182 Ry :2PP001: 2P* -51.072428181 Ry :2P 001: 2P -50.155025814 Ry :3S 001: 3S -6.038056666 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.300 0.000 0.000 549.300 :1S 002: 1S -860.283010439 Ry :2S 002: 2S -108.414947503 Ry :2PP002: 2P* -96.771558847 Ry :2P 002: 2P -94.084266733 Ry :3S 002: 3S -13.171681653 Ry :3PP002: 3P* -9.260628268 Ry :3P 002: 3P -8.891572339 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963427 0.000000 14883.121787 14889.085214 :RTO002: 2 39.156264 0.000000 34991.583023 35030.739286 :RTO003: 3 13.991611 0.000000 0.000000 13.991611 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563324 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482332 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6189998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552696 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488237 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191786 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007818 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005334 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001649 :DIS : CHARGE DISTANCE ( 0.0007818 for atom 1 spin 1) 0.0004934 :BIG check (qbig,qrms,qtot) 0.261D-03 0.392D-03 0.493D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.220D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.623D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.625D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.171D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 1.0095 Expected 0.0157 Next 0.0092 All 1.0098 :INFO : Bounds 0.665D-01 0.200D+00 0.108D+02 0.665D-01 :DIRM : MEMORY 8/8 RESCALE 4.021 RED 1.009 PRED 0.016 NEXT 0.009 :INFO : DMIXM and Projections 0.665D-01 0.924D-02 :DIRP : |BROYD|= 0.620D-04 |PRATT|= 0.168D-03 ANGLE= 61.0 DEGREES :DIRB : |BROYD|= 0.159D-03 |PRATT|= 0.649D-03 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.066 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534636 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552702 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488210 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270845 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.484 0.000 0.000 -146.484 partial forces :FOR003: 3.ATOM 16.258 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.484 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.258000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE407:407. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48753 *10**21 V / m**2 V20 TOT/SRF= 0.42222 -0.00903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24377 0.00000 0.00000 -0.24377 0.00000 0.00000 0.00000 -0.24377 0.00000 0.00000 -0.24377 0.00000 0.00000 0.00000 0.48753 0.00000 0.00000 0.48753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74983 *10**21 V / m**2 V20 TOT/SRF= -4.11347 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37492 0.00000 0.00000 2.37492 0.00000 0.00000 0.00000 2.37492 0.00000 0.00000 2.37492 0.00000 0.00000 0.00000 -4.74983 0.00000 0.00000 -4.74983 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11034 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.677 0.000 0.000 -695.677 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.251 0.000 0.000 -16.251 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055944E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545221E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545221E-02 :DEN : DENSITY INTEGRALS = -5974.759330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36843 -0.60076 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505055 -3.5505055 -3.5425272 -3.5425272 -3.5409358 :EIG00006: -3.5391260 -2.9736635 -2.9732959 -2.1787080 -2.1786556 :EIG00011: -2.1781215 -2.1779669 -2.1771894 -2.1771894 -2.1770572 :EIG00016: -2.1770572 -2.1760687 -2.1760313 -0.4963346 -0.3971049 :EIG00021: -0.0042756 0.0927798 0.1389042 0.1389042 0.1747164 :EIG00026: 0.2345586 0.2345586 0.2747568 0.2942443 0.3493697 :EIG00031: 0.3573432 0.3573432 0.3963273 0.4764489 0.5779859 :EIG00036: 0.5779859 0.6145959 0.7296139 0.7630631 0.8250411 :EIG00041: 0.8250411 0.8258016 0.9270798 1.0975284 1.1368264 :EIG00046: 1.1368264 1.1624718 1.2066611 1.2195519 1.2195519 :EIG00051: 1.3338925 1.3739579 1.5009800 1.5082398 1.5082398 :EIG00056: 1.6336829 1.6336829 1.6418982 1.7082821 1.7082821 :EIG00061: 1.7564576 1.7744558 1.8146145 1.9698219 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125034 0.178392 2.00000000 :BAN00025: 25 0.140723 0.207423 2.00000000 :BAN00026: 26 0.181979 0.245648 2.00000000 :BAN00027: 27 0.209174 0.251909 2.00000000 :BAN00028: 28 0.217464 0.298447 2.00000000 :BAN00029: 29 0.223632 0.316622 2.00000000 :BAN00030: 30 0.231970 0.349370 1.95503745 :BAN00031: 31 0.288311 0.366999 1.88950100 :BAN00032: 32 0.288387 0.371028 1.86214115 :BAN00033: 33 0.323845 0.460582 0.18030078 :BAN00034: 34 0.324596 0.484705 0.11301962 :BAN00035: 35 0.404291 0.577986 0.00000000 :BAN00036: 36 0.404315 0.578116 0.00000000 :BAN00037: 37 0.614596 0.793001 0.00000000 :BAN00038: 38 0.626753 0.816503 0.00000000 :BAN00039: 39 0.691330 0.863226 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521454 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775298 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619002 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529004056 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443738980 Ry :2S 001: 2S -59.370459781 Ry :2PP001: 2P* -51.072427817 Ry :2P 001: 2P -50.155025446 Ry :3S 001: 3S -6.038054571 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.235 0.000 0.000 549.235 :1S 002: 1S -860.283011830 Ry :2S 002: 2S -108.414948372 Ry :2PP002: 2P* -96.771559804 Ry :2P 002: 2P -94.084267679 Ry :3S 002: 3S -13.171681763 Ry :3PP002: 3P* -9.260628383 Ry :3P 002: 3P -8.891572445 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963412 0.000000 14883.122121 14889.085532 :RTO002: 2 39.156271 0.000000 34991.582641 35030.738912 :RTO003: 3 13.991599 0.000000 0.000000 13.991599 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563195 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482377 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190024 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534636 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552702 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488210 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001605 :DIS : CHARGE DISTANCE ( 0.0007729 for atom 1 spin 1) 0.0004866 :BIG check (qbig,qrms,qtot) 0.258D-03 0.387D-03 0.487D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.217D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.613D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.629D+00 :INFO : Block 3 0.102D+01 :INFO : Block 4 0.172D+01 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9847 Expected 0.0092 Next 0.0103 All 0.9841 :INFO : Bounds 0.675D-01 0.200D+00 0.971D+01 0.675D-01 :DIRM : MEMORY 8/8 RESCALE 3.981 RED 0.985 PRED 0.009 NEXT 0.010 :INFO : DMIXM and Projections 0.675D-01 0.103D-01 :DIRP : |BROYD|= 0.704D-05 |PRATT|= 0.166D-03 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.223D-04 |PRATT|= 0.649D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534650 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552704 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488202 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270843 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.442 0.000 0.000 -146.442 partial forces :FOR003: 3.ATOM 16.251 0.000 0.000 -16.251 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.442 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.251 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.442000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.251000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE408:408. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48752 *10**21 V / m**2 V20 TOT/SRF= 0.42220 -0.00903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24376 0.00000 0.00000 -0.24376 0.00000 0.00000 0.00000 -0.24376 0.00000 0.00000 -0.24376 0.00000 0.00000 0.00000 0.48752 0.00000 0.00000 0.48752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74985 *10**21 V / m**2 V20 TOT/SRF= -4.11349 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37492 0.00000 0.00000 2.37492 0.00000 0.00000 0.00000 2.37492 0.00000 0.00000 2.37492 0.00000 0.00000 0.00000 -4.74985 0.00000 0.00000 -4.74985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11034 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.653 0.000 0.000 -695.653 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.252 0.000 0.000 -16.252 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055943E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055943E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545229E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545229E-02 :DEN : DENSITY INTEGRALS = -5974.759337 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36843 -0.60076 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505051 -3.5505051 -3.5425268 -3.5425268 -3.5409354 :EIG00006: -3.5391255 -2.9736639 -2.9732962 -2.1787082 -2.1786558 :EIG00011: -2.1781217 -2.1779671 -2.1771895 -2.1771895 -2.1770574 :EIG00016: -2.1770574 -2.1760689 -2.1760315 -0.4963344 -0.3971048 :EIG00021: -0.0042755 0.0927802 0.1389046 0.1389046 0.1747169 :EIG00026: 0.2345588 0.2345588 0.2747571 0.2942447 0.3493702 :EIG00031: 0.3573436 0.3573436 0.3963277 0.4764488 0.5779859 :EIG00036: 0.5779859 0.6145959 0.7296142 0.7630632 0.8250411 :EIG00041: 0.8250411 0.8258016 0.9270799 1.0975281 1.1368264 :EIG00046: 1.1368264 1.1624717 1.2066610 1.2195519 1.2195519 :EIG00051: 1.3338924 1.3739580 1.5009801 1.5082398 1.5082398 :EIG00056: 1.6336829 1.6336829 1.6418986 1.7082823 1.7082823 :EIG00061: 1.7564576 1.7744561 1.8146146 1.9698217 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125034 0.178392 2.00000000 :BAN00025: 25 0.140723 0.207423 2.00000000 :BAN00026: 26 0.181979 0.245648 2.00000000 :BAN00027: 27 0.209175 0.251909 2.00000000 :BAN00028: 28 0.217464 0.298447 2.00000000 :BAN00029: 29 0.223632 0.316622 2.00000000 :BAN00030: 30 0.231970 0.349371 1.95503784 :BAN00031: 31 0.288311 0.367000 1.88950016 :BAN00032: 32 0.288388 0.371028 1.86214060 :BAN00033: 33 0.323845 0.460582 0.18030141 :BAN00034: 34 0.324596 0.484705 0.11301999 :BAN00035: 35 0.404291 0.577986 0.00000000 :BAN00036: 36 0.404315 0.578116 0.00000000 :BAN00037: 37 0.614596 0.793001 0.00000000 :BAN00038: 38 0.626753 0.816504 0.00000000 :BAN00039: 39 0.691330 0.863226 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521484 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775298 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619003 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528996326 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443738741 Ry :2S 001: 2S -59.370459590 Ry :2PP001: 2P* -51.072427623 Ry :2P 001: 2P -50.155025253 Ry :3S 001: 3S -6.038054163 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.222 0.000 0.000 549.222 :1S 002: 1S -860.283011979 Ry :2S 002: 2S -108.414948511 Ry :2PP002: 2P* -96.771559942 Ry :2P 002: 2P -94.084267817 Ry :3S 002: 3S -13.171681960 Ry :3PP002: 3P* -9.260628580 Ry :3P 002: 3P -8.891572644 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963407 0.000000 14883.122151 14889.085558 :RTO002: 2 39.156275 0.000000 34991.582601 35030.738875 :RTO003: 3 13.991601 0.000000 0.000000 13.991601 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482391 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190031 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534650 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552704 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488202 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005243 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001597 :DIS : CHARGE DISTANCE ( 0.0007706 for atom 1 spin 1) 0.0004849 :BIG check (qbig,qrms,qtot) 0.257D-03 0.386D-03 0.485D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.216D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.611D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.239D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.101D+01 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.9967 Expected 0.0103 Next 0.0097 All 0.9966 :INFO : Bounds 0.678D-01 0.200D+00 0.103D+02 0.678D-01 :DIRM : MEMORY 8/8 RESCALE 3.945 RED 0.997 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.678D-01 0.972D-02 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.165D-03 ANGLE= 135.5 DEGREES :DIRB : |BROYD|= 0.643D-04 |PRATT|= 0.649D-03 ANGLE= 136.6 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552700 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488220 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.431 0.000 0.000 -146.431 partial forces :FOR003: 3.ATOM 16.252 0.000 0.000 -16.252 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.431 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.252 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.431000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.252000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE409:409. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48747 *10**21 V / m**2 V20 TOT/SRF= 0.42216 -0.00903 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24373 0.00000 0.00000 -0.24373 0.00000 0.00000 0.00000 -0.24373 0.00000 0.00000 -0.24373 0.00000 0.00000 0.00000 0.48747 0.00000 0.00000 0.48747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74981 *10**21 V / m**2 V20 TOT/SRF= -4.11345 0.00377 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37490 0.00000 0.00000 2.37490 0.00000 0.00000 0.00000 2.37490 0.00000 0.00000 2.37490 0.00000 0.00000 0.00000 -4.74981 0.00000 0.00000 -4.74981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11034 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00662 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.723 0.000 0.000 -695.723 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.250 0.000 0.000 -16.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055940E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055940E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545211E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545211E-02 :DEN : DENSITY INTEGRALS = -5974.759305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54088 -0.46612 v5,v5c,v5x -1.36843 -0.60076 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505062 -3.5505062 -3.5425278 -3.5425278 -3.5409362 :EIG00006: -3.5391263 -2.9736629 -2.9732952 -2.1787079 -2.1786555 :EIG00011: -2.1781215 -2.1779669 -2.1771894 -2.1771894 -2.1770572 :EIG00016: -2.1770572 -2.1760687 -2.1760313 -0.4963349 -0.3971050 :EIG00021: -0.0042757 0.0927790 0.1389037 0.1389037 0.1747154 :EIG00026: 0.2345582 0.2345582 0.2747567 0.2942440 0.3493689 :EIG00031: 0.3573428 0.3573428 0.3963265 0.4764490 0.5779859 :EIG00036: 0.5779859 0.6145957 0.7296133 0.7630632 0.8250410 :EIG00041: 0.8250410 0.8258016 0.9270798 1.0975288 1.1368263 :EIG00046: 1.1368263 1.1624720 1.2066614 1.2195520 1.2195520 :EIG00051: 1.3338926 1.3739578 1.5009798 1.5082399 1.5082399 :EIG00056: 1.6336830 1.6336830 1.6418974 1.7082818 1.7082818 :EIG00061: 1.7564579 1.7744555 1.8146144 1.9698223 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125033 0.178392 2.00000000 :BAN00025: 25 0.140723 0.207423 2.00000000 :BAN00026: 26 0.181979 0.245648 2.00000000 :BAN00027: 27 0.209173 0.251908 2.00000000 :BAN00028: 28 0.217463 0.298446 2.00000000 :BAN00029: 29 0.223631 0.316622 2.00000000 :BAN00030: 30 0.231969 0.349370 1.95503649 :BAN00031: 31 0.288310 0.366999 1.88950353 :BAN00032: 32 0.288387 0.371027 1.86214218 :BAN00033: 33 0.323844 0.460581 0.18029882 :BAN00034: 34 0.324595 0.484705 0.11301899 :BAN00035: 35 0.404290 0.577986 0.00000000 :BAN00036: 36 0.404315 0.578116 0.00000000 :BAN00037: 37 0.614596 0.793001 0.00000000 :BAN00038: 38 0.626753 0.816503 0.00000000 :BAN00039: 39 0.691330 0.863225 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521542 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775301 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619001 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130968 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529020062 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443739043 Ry :2S 001: 2S -59.370459760 Ry :2PP001: 2P* -51.072427798 Ry :2P 001: 2P -50.155025427 Ry :3S 001: 3S -6.038055068 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.261 0.000 0.000 549.261 :1S 002: 1S -860.283012312 Ry :2S 002: 2S -108.414948763 Ry :2PP002: 2P* -96.771560217 Ry :2P 002: 2P -94.084268089 Ry :3S 002: 3S -13.171681749 Ry :3PP002: 3P* -9.260628367 Ry :3P 002: 3P -8.891572422 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963420 0.000000 14883.122089 14889.085509 :RTO002: 2 39.156269 0.000000 34991.582688 35030.738957 :RTO003: 3 13.991596 0.000000 0.000000 13.991596 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497766 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563242 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482359 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552700 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488220 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007768 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001618 :DIS : CHARGE DISTANCE ( 0.0007768 for atom 1 spin 1) 0.0004892 :BIG check (qbig,qrms,qtot) 0.259D-03 0.389D-03 0.489D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.218D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.617D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.991D+00 :INFO : Block 4 0.174D+01 :INFO : Dynamic rescale 0.391D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 1.0087 Expected 0.0097 Next 0.0072 All 1.0089 :INFO : Bounds 0.672D-01 0.200D+00 0.138D+02 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 3.909 RED 1.009 PRED 0.010 NEXT 0.007 :INFO : DMIXM and Projections 0.672D-01 0.723D-02 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.163D-03 ANGLE= 36.9 DEGREES :DIRB : |BROYD|= 0.139D-03 |PRATT|= 0.648D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488173 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191767 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270844 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.462 0.000 0.000 -146.462 partial forces :FOR003: 3.ATOM 16.250 0.000 0.000 -16.250 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.462 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.250 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.462000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.250000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE410:410. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48764 *10**21 V / m**2 V20 TOT/SRF= 0.42231 -0.00902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24382 0.00000 0.00000 -0.24382 0.00000 0.00000 0.00000 -0.24382 0.00000 0.00000 -0.24382 0.00000 0.00000 0.00000 0.48764 0.00000 0.00000 0.48764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74979 *10**21 V / m**2 V20 TOT/SRF= -4.11344 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37489 0.00000 0.00000 2.37489 0.00000 0.00000 0.00000 2.37489 0.00000 0.00000 2.37489 0.00000 0.00000 0.00000 -4.74979 0.00000 0.00000 -4.74979 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11034 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11034 0.00000 0.00000 -0.11034 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.624 0.000 0.000 -695.624 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.253 0.000 0.000 -16.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385130E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385130E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4055985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545245E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545245E-02 :DEN : DENSITY INTEGRALS = -5974.759248 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60076 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07476 0.54087 -0.46612 v5,v5c,v5x -1.36843 -0.60076 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67542 v5,v5c,v5x 0.00275 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505041 -3.5505041 -3.5425258 -3.5425258 -3.5409349 :EIG00006: -3.5391250 -2.9736646 -2.9732969 -2.1787098 -2.1786574 :EIG00011: -2.1781233 -2.1779687 -2.1771911 -2.1771911 -2.1770589 :EIG00016: -2.1770589 -2.1760704 -2.1760331 -0.4963343 -0.3971051 :EIG00021: -0.0042754 0.0927814 0.1389053 0.1389053 0.1747183 :EIG00026: 0.2345592 0.2345592 0.2747574 0.2942453 0.3493715 :EIG00031: 0.3573442 0.3573442 0.3963288 0.4764485 0.5779857 :EIG00036: 0.5779857 0.6145960 0.7296149 0.7630631 0.8250412 :EIG00041: 0.8250412 0.8258015 0.9270798 1.0975275 1.1368265 :EIG00046: 1.1368265 1.1624715 1.2066604 1.2195517 1.2195517 :EIG00051: 1.3338921 1.3739581 1.5009802 1.5082395 1.5082395 :EIG00056: 1.6336829 1.6336829 1.6418998 1.7082828 1.7082828 :EIG00061: 1.7564572 1.7744565 1.8146147 1.9698212 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125035 0.178392 2.00000000 :BAN00025: 25 0.140724 0.207424 2.00000000 :BAN00026: 26 0.181980 0.245649 2.00000000 :BAN00027: 27 0.209176 0.251910 2.00000000 :BAN00028: 28 0.217465 0.298448 2.00000000 :BAN00029: 29 0.223633 0.316623 2.00000000 :BAN00030: 30 0.231971 0.349372 1.95503939 :BAN00031: 31 0.288312 0.367000 1.88949611 :BAN00032: 32 0.288389 0.371029 1.86213893 :BAN00033: 33 0.323846 0.460582 0.18030450 :BAN00034: 34 0.324597 0.484705 0.11302107 :BAN00035: 35 0.404291 0.577986 0.00000000 :BAN00036: 36 0.404316 0.578116 0.00000000 :BAN00037: 37 0.614596 0.793001 0.00000000 :BAN00038: 38 0.626753 0.816504 0.00000000 :BAN00039: 39 0.691330 0.863226 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1578 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521364 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848957 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1237 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775292 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619005 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529005096 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443739516 Ry :2S 001: 2S -59.370460197 Ry :2PP001: 2P* -51.072428271 Ry :2P 001: 2P -50.155025897 Ry :3S 001: 3S -6.038053406 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.208 0.000 0.000 549.208 :1S 002: 1S -860.283014235 Ry :2S 002: 2S -108.414950529 Ry :2PP002: 2P* -96.771561996 Ry :2P 002: 2P -94.084269866 Ry :3S 002: 3S -13.171683632 Ry :3PP002: 3P* -9.260630246 Ry :3P 002: 3P -8.891574302 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963392 0.000000 14883.122223 14889.085616 :RTO002: 2 39.156295 0.000000 34991.582542 35030.738837 :RTO003: 3 13.991604 0.000000 0.000000 13.991604 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7497882 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1563071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488173 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191767 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001580 :DIS : CHARGE DISTANCE ( 0.0007627 for atom 1 spin 1) 0.0004794 :BIG check (qbig,qrms,qtot) 0.254D-03 0.382D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.213D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.604D-02 % :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.639D+00 :INFO : Block 3 0.978D+00 :INFO : Block 4 0.174D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 0.9799 Expected 0.0072 Next 0.0059 All 0.9803 :INFO : Bounds 0.685D-01 0.200D+00 0.169D+02 0.685D-01 :DIRM : MEMORY 8/8 RESCALE 3.874 RED 0.980 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.685D-01 0.590D-02 :DIRP : |BROYD|= 0.527D-04 |PRATT|= 0.162D-03 ANGLE= 31.4 DEGREES :DIRB : |BROYD|= 0.183D-03 |PRATT|= 0.648D-03 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488101 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270841 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.416 0.000 0.000 -146.416 partial forces :FOR003: 3.ATOM 16.253 0.000 0.000 -16.253 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.416 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.253 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.416000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.253000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE411:411. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48790 *10**21 V / m**2 V20 TOT/SRF= 0.42253 -0.00902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24395 0.00000 0.00000 -0.24395 0.00000 0.00000 0.00000 -0.24395 0.00000 0.00000 -0.24395 0.00000 0.00000 0.00000 0.48790 0.00000 0.00000 0.48790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74956 *10**21 V / m**2 V20 TOT/SRF= -4.11324 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37478 0.00000 0.00000 2.37478 0.00000 0.00000 0.00000 2.37478 0.00000 0.00000 2.37478 0.00000 0.00000 0.00000 -4.74956 0.00000 0.00000 -4.74956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.591 0.000 0.000 -695.591 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.258 0.000 0.000 -16.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385323E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385323E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056105E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056105E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545277E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545277E-02 :DEN : DENSITY INTEGRALS = -5974.759009 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07475 0.54087 -0.46612 v5,v5c,v5x -1.36842 -0.60075 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505017 -3.5505017 -3.5425234 -3.5425234 -3.5409332 :EIG00006: -3.5391234 -2.9736664 -2.9732987 -2.1787141 -2.1786617 :EIG00011: -2.1781277 -2.1779731 -2.1771955 -2.1771955 -2.1770633 :EIG00016: -2.1770633 -2.1760748 -2.1760374 -0.4963342 -0.3971061 :EIG00021: -0.0042752 0.0927839 0.1389070 0.1389070 0.1747217 :EIG00026: 0.2345601 0.2345601 0.2747582 0.2942468 0.3493744 :EIG00031: 0.3573459 0.3573459 0.3963315 0.4764476 0.5779852 :EIG00036: 0.5779852 0.6145959 0.7296163 0.7630629 0.8250413 :EIG00041: 0.8250413 0.8258012 0.9270795 1.0975259 1.1368267 :EIG00046: 1.1368267 1.1624709 1.2066590 1.2195511 1.2195511 :EIG00051: 1.3338913 1.3739581 1.5009804 1.5082387 1.5082387 :EIG00056: 1.6336828 1.6336828 1.6419022 1.7082840 1.7082840 :EIG00061: 1.7564564 1.7744575 1.8146149 1.9698197 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125037 0.178392 2.00000000 :BAN00025: 25 0.140724 0.207425 2.00000000 :BAN00026: 26 0.181981 0.245650 2.00000000 :BAN00027: 27 0.209179 0.251913 2.00000000 :BAN00028: 28 0.217467 0.298450 2.00000000 :BAN00029: 29 0.223636 0.316624 2.00000000 :BAN00030: 30 0.231972 0.349375 1.95504281 :BAN00031: 31 0.288315 0.367002 1.88948752 :BAN00032: 32 0.288392 0.371031 1.86213497 :BAN00033: 33 0.323848 0.460582 0.18031097 :BAN00034: 34 0.324600 0.484705 0.11302373 :BAN00035: 35 0.404293 0.577985 0.00000000 :BAN00036: 36 0.404317 0.578115 0.00000000 :BAN00037: 37 0.614596 0.793000 0.00000000 :BAN00038: 38 0.626752 0.816505 0.00000000 :BAN00039: 39 0.691330 0.863227 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1577 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521208 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775298 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619008 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529037905 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443741069 Ry :2S 001: 2S -59.370461309 Ry :2PP001: 2P* -51.072429486 Ry :2P 001: 2P -50.155027102 Ry :3S 001: 3S -6.038051462 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.197 0.000 0.000 549.197 :1S 002: 1S -860.283020251 Ry :2S 002: 2S -108.414955951 Ry :2PP002: 2P* -96.771567508 Ry :2P 002: 2P -94.084275366 Ry :3S 002: 3S -13.171688142 Ry :3PP002: 3P* -9.260634737 Ry :3P 002: 3P -8.891578772 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963357 0.000000 14883.122356 14889.085713 :RTO002: 2 39.156351 0.000000 34991.582450 35030.738801 :RTO003: 3 13.991613 0.000000 0.000000 13.991613 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498021 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562846 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482557 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488101 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005008 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001544 :DIS : CHARGE DISTANCE ( 0.0007430 for atom 1 spin 1) 0.0004661 :BIG check (qbig,qrms,qtot) 0.248D-03 0.371D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.207D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.588D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.235D+01 :INFO : Block 2 0.643D+00 :INFO : Block 3 0.965D+00 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9708 Expected 0.0059 Next 0.0069 All 0.9724 :INFO : Bounds 0.705D-01 0.200D+00 0.145D+02 0.705D-01 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 0.971 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.705D-01 0.689D-02 :DIRP : |BROYD|= 0.186D-04 |PRATT|= 0.160D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.732D-04 |PRATT|= 0.647D-03 ANGLE= 36.7 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534773 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488079 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.394 0.000 0.000 -146.394 partial forces :FOR003: 3.ATOM 16.258 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.394 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.394000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.258000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE412:412. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34409E+00 :EFG001: EFG = 0.48801 *10**21 V / m**2 V20 TOT/SRF= 0.42263 -0.00901 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24401 0.00000 0.00000 -0.24401 0.00000 0.00000 0.00000 -0.24401 0.00000 0.00000 -0.24401 0.00000 0.00000 0.00000 0.48801 0.00000 0.00000 0.48801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74950 *10**21 V / m**2 V20 TOT/SRF= -4.11318 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37475 0.00000 0.00000 2.37475 0.00000 0.00000 0.00000 2.37475 0.00000 0.00000 2.37475 0.00000 0.00000 0.00000 -4.74950 0.00000 0.00000 -4.74950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.586 0.000 0.000 -695.586 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.260 0.000 0.000 -16.260 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385384E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385384E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056158E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056158E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545285E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545285E-02 :DEN : DENSITY INTEGRALS = -5974.758969 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07475 0.54087 -0.46612 v5,v5c,v5x -1.36842 -0.60075 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67543 v5,v5c,v5x 0.00276 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505006 -3.5505006 -3.5425223 -3.5425223 -3.5409324 :EIG00006: -3.5391225 -2.9736670 -2.9732994 -2.1787153 -2.1786629 :EIG00011: -2.1781288 -2.1779742 -2.1771966 -2.1771966 -2.1770644 :EIG00016: -2.1770644 -2.1760760 -2.1760386 -0.4963342 -0.3971064 :EIG00021: -0.0042752 0.0927849 0.1389077 0.1389077 0.1747231 :EIG00026: 0.2345605 0.2345605 0.2747586 0.2942476 0.3493757 :EIG00031: 0.3573467 0.3573467 0.3963328 0.4764474 0.5779851 :EIG00036: 0.5779851 0.6145958 0.7296169 0.7630629 0.8250413 :EIG00041: 0.8250413 0.8258010 0.9270793 1.0975253 1.1368268 :EIG00046: 1.1368268 1.1624706 1.2066585 1.2195508 1.2195508 :EIG00051: 1.3338910 1.3739582 1.5009805 1.5082384 1.5082384 :EIG00056: 1.6336827 1.6336827 1.6419032 1.7082844 1.7082844 :EIG00061: 1.7564561 1.7744579 1.8146149 1.9698191 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125037 0.178392 2.00000000 :BAN00025: 25 0.140724 0.207425 2.00000000 :BAN00026: 26 0.181981 0.245651 2.00000000 :BAN00027: 27 0.209181 0.251915 2.00000000 :BAN00028: 28 0.217468 0.298451 2.00000000 :BAN00029: 29 0.223637 0.316624 2.00000000 :BAN00030: 30 0.231973 0.349376 1.95504424 :BAN00031: 31 0.288316 0.367003 1.88948394 :BAN00032: 32 0.288393 0.371031 1.86213338 :BAN00033: 33 0.323850 0.460583 0.18031355 :BAN00034: 34 0.324601 0.484705 0.11302488 :BAN00035: 35 0.404293 0.577985 0.00000000 :BAN00036: 36 0.404318 0.578115 0.00000000 :BAN00037: 37 0.614596 0.793000 0.00000000 :BAN00038: 38 0.626751 0.816505 0.00000000 :BAN00039: 39 0.691330 0.863228 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157083 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1577 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521149 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848974 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775299 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619010 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529035481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443741268 Ry :2S 001: 2S -59.370461364 Ry :2PP001: 2P* -51.072429576 Ry :2P 001: 2P -50.155027189 Ry :3S 001: 3S -6.038050508 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.197 0.000 0.000 549.197 :1S 002: 1S -860.283021495 Ry :2S 002: 2S -108.414957105 Ry :2PP002: 2P* -96.771568670 Ry :2P 002: 2P -94.084276527 Ry :3S 002: 3S -13.171689336 Ry :3PP002: 3P* -9.260635928 Ry :3P 002: 3P -8.891579964 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963344 0.000000 14883.122377 14889.085721 :RTO002: 2 39.156368 0.000000 34991.582438 35030.738806 :RTO003: 3 13.991616 0.000000 0.000000 13.991616 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498088 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562750 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190100 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534773 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488079 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007350 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001527 :DIS : CHARGE DISTANCE ( 0.0007350 for atom 1 spin 1) 0.0004608 :BIG check (qbig,qrms,qtot) 0.245D-03 0.367D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.204D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.581D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.647D+00 :INFO : Block 3 0.952D+00 :INFO : Block 4 0.176D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 0.9883 Expected 0.0069 Next 0.0075 All 0.9885 :INFO : Bounds 0.713D-01 0.200D+00 0.134D+02 0.713D-01 :DIRM : MEMORY 8/8 RESCALE 3.807 RED 0.988 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.713D-01 0.748D-02 :DIRP : |BROYD|= 0.199D-04 |PRATT|= 0.158D-03 ANGLE= 150.4 DEGREES :DIRB : |BROYD|= 0.842D-04 |PRATT|= 0.647D-03 ANGLE= 142.4 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552749 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488102 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.389 0.000 0.000 -146.389 partial forces :FOR003: 3.ATOM 16.260 0.000 0.000 -16.260 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 -146.389 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.260 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 -146.389000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.260000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE413:413. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34408E+00 :EFG001: EFG = 0.48795 *10**21 V / m**2 V20 TOT/SRF= 0.42257 -0.00902 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24397 0.00000 0.00000 -0.24397 0.00000 0.00000 0.00000 -0.24397 0.00000 0.00000 -0.24397 0.00000 0.00000 0.00000 0.48795 0.00000 0.00000 0.48795 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74954 *10**21 V / m**2 V20 TOT/SRF= -4.11322 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37477 0.00000 0.00000 2.37477 0.00000 0.00000 0.00000 2.37477 0.00000 0.00000 2.37477 0.00000 0.00000 0.00000 -4.74954 0.00000 0.00000 -4.74954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11035 *10**21 V / m**2 V20 TOT/SRF= -0.09556 -0.00663 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 0.05517 0.00000 0.00000 0.05517 0.00000 0.00000 0.00000 -0.11035 0.00000 0.00000 -0.11035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.576 0.000 0.000 -695.576 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.258 0.000 0.000 -16.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385330E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385330E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056099E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4056099E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545280E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545280E-02 :DEN : DENSITY INTEGRALS = -5974.759022 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54087 -0.60075 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07475 0.54087 -0.46612 v5,v5c,v5x -1.36842 -0.60075 -0.76767 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00276 0.67818 -0.67542 v5,v5c,v5x 0.00276 0.67818 -0.67542 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5505015 -3.5505015 -3.5425232 -3.5425232 -3.5409333 :EIG00006: -3.5391235 -2.9736666 -2.9732989 -2.1787140 -2.1786616 :EIG00011: -2.1781275 -2.1779729 -2.1771953 -2.1771953 -2.1770632 :EIG00016: -2.1770632 -2.1760747 -2.1760373 -0.4963341 -0.3971060 :EIG00021: -0.0042752 0.0927840 0.1389070 0.1389070 0.1747219 :EIG00026: 0.2345601 0.2345601 0.2747582 0.2942468 0.3493746 :EIG00031: 0.3573459 0.3573459 0.3963318 0.4764476 0.5779852 :EIG00036: 0.5779852 0.6145959 0.7296165 0.7630629 0.8250413 :EIG00041: 0.8250413 0.8258012 0.9270795 1.0975259 1.1368268 :EIG00046: 1.1368268 1.1624709 1.2066590 1.2195511 1.2195511 :EIG00051: 1.3338913 1.3739582 1.5009805 1.5082387 1.5082387 :EIG00056: 1.6336828 1.6336828 1.6419023 1.7082840 1.7082840 :EIG00061: 1.7564564 1.7744575 1.8146149 1.9698196 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125037 0.178392 2.00000000 :BAN00025: 25 0.140724 0.207425 2.00000000 :BAN00026: 26 0.181981 0.245650 2.00000000 :BAN00027: 27 0.209179 0.251913 2.00000000 :BAN00028: 28 0.217467 0.298450 2.00000000 :BAN00029: 29 0.223636 0.316624 2.00000000 :BAN00030: 30 0.231972 0.349375 1.95504316 :BAN00031: 31 0.288315 0.367002 1.88948643 :BAN00032: 32 0.288392 0.371031 1.86213483 :BAN00033: 33 0.323848 0.460582 0.18031172 :BAN00034: 34 0.324600 0.484705 0.11302386 :BAN00035: 35 0.404293 0.577985 0.00000000 :BAN00036: 36 0.404317 0.578115 0.00000000 :BAN00037: 37 0.614596 0.793000 0.00000000 :BAN00038: 38 0.626752 0.816505 0.00000000 :BAN00039: 39 0.691330 0.863227 0.00000000 Energy to separate low and high energystates: -0.05428 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84234 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43060 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.157092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2282 0.0302 2.1446 4.3350 0.0000 1.3550 1.2639 1.2160 2.3933 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0975 0.4137 0.1356 6.1577 0.2691 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.521120 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.848969 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616010.0201 0.0104 0.5592 1.0568 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6048 0.1383 0.0584 0.2458 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.775296 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619008 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1720 0.1207 0.3112 0.1604 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130967 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529033086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443740950 Ry :2S 001: 2S -59.370461202 Ry :2PP001: 2P* -51.072429377 Ry :2P 001: 2P -50.155026994 Ry :3S 001: 3S -6.038051379 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.187 0.000 0.000 549.187 :1S 002: 1S -860.283020057 Ry :2S 002: 2S -108.414955783 Ry :2PP002: 2P* -96.771567336 Ry :2P 002: 2P -94.084275195 Ry :3S 002: 3S -13.171688011 Ry :3PP002: 3P* -9.260634606 Ry :3P 002: 3P -8.891578642 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963356 0.000000 14883.122375 14889.085731 :RTO002: 2 39.156349 0.000000 34991.582426 35030.738776 :RTO003: 3 13.991614 0.000000 0.000000 13.991614 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1562842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8482557 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190085 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552749 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488102 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005009 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001542 :DIS : CHARGE DISTANCE ( 0.0007431 for atom 1 spin 1) 0.0004661 :BIG check (qbig,qrms,qtot) 0.248D-03 0.371D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88591 DISTAN 0.207D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.588D-02 % :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.963D+00 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 1.0125 Expected 0.0075 Next 0.0732 All 1.0124 :INFO : Bounds 0.704D-01 0.200D+00 0.137D+01 0.704D-01 :DIRM : MEMORY 8/8 RESCALE 3.880 RED 1.012 PRED 0.007 NEXT 0.073 :INFO : DMIXM and Projections 0.704D-01 0.732D-01 :DIRP : |BROYD|= 0.165D-02 |PRATT|= 0.161D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.658D-02 |PRATT|= 0.648D-03 ANGLE= 37.0 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554318 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486121 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191652 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.389 0.000 0.000 -146.389 partial forces :FOR003: 3.ATOM 16.258 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.389 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.258 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.389000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.258000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE414:414. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49703 *10**21 V / m**2 V20 TOT/SRF= 0.43044 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24852 0.00000 0.00000 -0.24852 0.00000 0.00000 0.00000 -0.24852 0.00000 0.00000 -0.24852 0.00000 0.00000 0.00000 0.49703 0.00000 0.00000 0.49703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74535 *10**21 V / m**2 V20 TOT/SRF= -4.10960 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37268 0.00000 0.00000 2.37268 0.00000 0.00000 0.00000 2.37268 0.00000 0.00000 2.37268 0.00000 0.00000 0.00000 -4.74535 0.00000 0.00000 -4.74535 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.897 0.000 0.000 -694.897 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.410 0.000 0.000 -16.410 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391216E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391216E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060543E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060543E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545989E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545989E-02 :DEN : DENSITY INTEGRALS = -5974.755227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54072 -0.46609 v5,v5c,v5x -1.36822 -0.60057 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504074 -3.5504074 -3.5424295 -3.5424295 -3.5408628 :EIG00006: -3.5390530 -2.9737162 -2.9733485 -2.1788162 -2.1787637 :EIG00011: -2.1782294 -2.1780748 -2.1772961 -2.1772961 -2.1771639 :EIG00016: -2.1771639 -2.1761761 -2.1761387 -0.4963275 -0.3971297 :EIG00021: -0.0042664 0.0928740 0.1389729 0.1389729 0.1748443 :EIG00026: 0.2345954 0.2345954 0.2747950 0.2943088 0.3494850 :EIG00031: 0.3574105 0.3574105 0.3964357 0.4764249 0.5779767 :EIG00036: 0.5779767 0.6145955 0.7296695 0.7630589 0.8250437 :EIG00041: 0.8250437 0.8257899 0.9270696 1.0974713 1.1368301 :EIG00046: 1.1368301 1.1624503 1.2066175 1.2195324 1.2195324 :EIG00051: 1.3338654 1.3739614 1.5009887 1.5082151 1.5082151 :EIG00056: 1.6336759 1.6336759 1.6419853 1.7083233 1.7083233 :EIG00061: 1.7564287 1.7744906 1.8146227 1.9697696 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125100 0.178395 2.00000000 :BAN00025: 25 0.140749 0.207459 2.00000000 :BAN00026: 26 0.182023 0.245700 2.00000000 :BAN00027: 27 0.209295 0.252022 2.00000000 :BAN00028: 28 0.217550 0.298525 2.00000000 :BAN00029: 29 0.223731 0.316665 2.00000000 :BAN00030: 30 0.232025 0.349486 1.95516489 :BAN00031: 31 0.288410 0.367067 1.88918331 :BAN00032: 32 0.288492 0.371097 1.86199663 :BAN00033: 33 0.323943 0.460604 0.18053376 :BAN00034: 34 0.324693 0.484713 0.11312141 :BAN00035: 35 0.404347 0.577977 0.00000000 :BAN00036: 36 0.404371 0.578107 0.00000000 :BAN00037: 37 0.614596 0.792988 0.00000000 :BAN00038: 38 0.626724 0.816530 0.00000000 :BAN00039: 39 0.691334 0.863262 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156279 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3349 0.0000 1.3550 1.2637 1.2159 2.3930 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1571 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.516401 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849357 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1238 1.6052 0.1383 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.775269 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619151 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.130950 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528810446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5562492775 = 26.1664857387 sum_i Sigma_oo(i)*n(i)/2= 81.8253954403 *n/2= 81.8389049015 :EORB -0.629538820374 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443766991 Ry :2S 001: 2S -59.370474049 Ry :2PP001: 2P* -51.072445367 Ry :2P 001: 2P -50.155042677 Ry :3S 001: 3S -6.037970561 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.091 0.000 0.000 549.091 :1S 002: 1S -860.283135377 Ry :2S 002: 2S -108.415061296 Ry :2PP002: 2P* -96.771673894 Ry :2P 002: 2P -94.084381609 Ry :3S 002: 3S -13.171792634 Ry :3PP002: 3P* -9.260738970 Ry :3P 002: 3P -8.891682923 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962204 0.000000 14883.124468 14889.086672 :RTO002: 2 39.157791 0.000000 34991.581327 35030.739118 :RTO003: 3 13.991834 0.000000 0.000000 13.991834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554714 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486437 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554318 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486121 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191652 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000642 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000290 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000161 :DIS : CHARGE DISTANCE ( 0.0000642 for atom 1 spin 1) 0.0000364 :BIG check (qbig,qrms,qtot) 0.214D-04 0.295D-04 0.364D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88561 DISTAN 0.271D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.381D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.646D+00 :INFO : Block 3 0.974D+00 :INFO : Block 4 0.168D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 0.1032 Expected 0.0732 Next 0.9848 All 0.0701 :INFO : Bounds 0.141D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.679 RED 0.103 PRED 0.073 NEXT 0.985 :INFO : DMIXM and Projections 0.102D+00 0.985D+00 :DIRP : |BROYD|= 0.390D-04 |PRATT|= 0.288D-04 ANGLE= 21.6 DEGREES :DIRB : |BROYD|= 0.999D-04 |PRATT|= 0.653D-04 ANGLE= 43.7 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535686 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554351 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.270670 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.806 0.000 0.000 -145.806 partial forces :FOR003: 3.ATOM 16.410 0.000 0.000 -16.410 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.806 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.410 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.806000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.410000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE415:415. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.49678 *10**21 V / m**2 V20 TOT/SRF= 0.43022 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24839 0.00000 0.00000 -0.24839 0.00000 0.00000 0.00000 -0.24839 0.00000 0.00000 -0.24839 0.00000 0.00000 0.00000 0.49678 0.00000 0.00000 0.49678 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74553 *10**21 V / m**2 V20 TOT/SRF= -4.10975 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37276 0.00000 0.00000 2.37276 0.00000 0.00000 0.00000 2.37276 0.00000 0.00000 2.37276 0.00000 0.00000 0.00000 -4.74553 0.00000 0.00000 -4.74553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.775 0.000 0.000 -694.775 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.413 0.000 0.000 -16.413 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391072E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391072E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545954E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545954E-02 :DEN : DENSITY INTEGRALS = -5974.755496 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54071 -0.46609 v5,v5c,v5x -1.36822 -0.60057 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504050 -3.5504050 -3.5424271 -3.5424271 -3.5408595 :EIG00006: -3.5390497 -2.9737181 -2.9733504 -2.1788134 -2.1787610 :EIG00011: -2.1782266 -2.1780721 -2.1772933 -2.1772933 -2.1771611 :EIG00016: -2.1771611 -2.1761732 -2.1761358 -0.4963258 -0.3971282 :EIG00021: -0.0042658 0.0928760 0.1389753 0.1389753 0.1748469 :EIG00026: 0.2345973 0.2345973 0.2747970 0.2943115 0.3494875 :EIG00031: 0.3574125 0.3574125 0.3964382 0.4764252 0.5779779 :EIG00036: 0.5779779 0.6145961 0.7296710 0.7630596 0.8250435 :EIG00041: 0.8250435 0.8257905 0.9270696 1.0974696 1.1368300 :EIG00046: 1.1368300 1.1624501 1.2066174 1.2195325 1.2195325 :EIG00051: 1.3338653 1.3739621 1.5009891 1.5082152 1.5082152 :EIG00056: 1.6336753 1.6336753 1.6419870 1.7083237 1.7083237 :EIG00061: 1.7564287 1.7744913 1.8146228 1.9697686 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125102 0.178396 2.00000000 :BAN00025: 25 0.140751 0.207461 2.00000000 :BAN00026: 26 0.182024 0.245702 2.00000000 :BAN00027: 27 0.209297 0.252024 2.00000000 :BAN00028: 28 0.217552 0.298528 2.00000000 :BAN00029: 29 0.223734 0.316667 2.00000000 :BAN00030: 30 0.232026 0.349488 1.95516497 :BAN00031: 31 0.288413 0.367069 1.88917506 :BAN00032: 32 0.288494 0.371100 1.86199052 :BAN00033: 33 0.323946 0.460605 0.18053283 :BAN00034: 34 0.324696 0.484714 0.11312167 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614596 0.792988 0.00000000 :BAN00038: 38 0.626724 0.816531 0.00000000 :BAN00039: 39 0.691335 0.863263 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156161 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1447 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.517769 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849473 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783822 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619164 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528054756 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443766136 Ry :2S 001: 2S -59.370472673 Ry :2PP001: 2P* -51.072444083 Ry :2P 001: 2P -50.155041384 Ry :3S 001: 3S -6.037967910 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.020 0.000 0.000 549.020 :1S 002: 1S -860.283132480 Ry :2S 002: 2S -108.415058444 Ry :2PP002: 2P* -96.771671045 Ry :2P 002: 2P -94.084378760 Ry :3S 002: 3S -13.171789757 Ry :3PP002: 3P* -9.260736104 Ry :3P 002: 3P -8.891680062 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962027 0.000000 14883.124471 14889.086498 :RTO002: 2 39.159142 0.000000 34991.581489 35030.740631 :RTO003: 3 13.991870 0.000000 0.000000 13.991870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503456 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553531 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487602 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191636 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535686 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554351 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001280 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0001280 for atom 2 spin 1) 0.0000753 :BIG check (qbig,qrms,qtot) 0.427D-04 0.627D-04 0.753D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88563 DISTAN 0.129D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.397D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.637D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.172D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 8.1105 Expected 0.9848 Next 0.1020 All 9.5849 :INFO : Bounds 0.508D-01 0.200D+00 0.980D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 3.694 RED 8.110 PRED 0.985 NEXT 0.102 :INFO : DMIXM and Projections 0.508D-01 0.102D+00 :DIRP : |BROYD|= 0.214D-04 |PRATT|= 0.691D-04 ANGLE= 142.0 DEGREES :DIRB : |BROYD|= 0.583D-04 |PRATT|= 0.313D-03 ANGLE= 147.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554333 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486144 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191645 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265786 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.755 0.000 0.000 -145.755 partial forces :FOR003: 3.ATOM 16.413 0.000 0.000 -16.413 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.755 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.413 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.755000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.413000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE416:416. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49691 *10**21 V / m**2 V20 TOT/SRF= 0.43034 -0.00875 V22 TOT/SRF= 0.00000 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 0.49691 0.00000 0.00000 0.49691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74543 *10**21 V / m**2 V20 TOT/SRF= -4.10966 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37271 0.00000 0.00000 2.37271 0.00000 0.00000 0.00000 2.37271 0.00000 0.00000 2.37271 0.00000 0.00000 0.00000 -4.74543 0.00000 0.00000 -4.74543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.839 0.000 0.000 -694.839 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.412 0.000 0.000 -16.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060524E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545972E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545972E-02 :DEN : DENSITY INTEGRALS = -5974.755341 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54072 -0.46609 v5,v5c,v5x -1.36822 -0.60057 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504065 -3.5504065 -3.5424286 -3.5424286 -3.5408614 :EIG00006: -3.5390516 -2.9737171 -2.9733494 -2.1788148 -2.1787624 :EIG00011: -2.1782281 -2.1780735 -2.1772948 -2.1772948 -2.1771626 :EIG00016: -2.1771626 -2.1761747 -2.1761373 -0.4963267 -0.3971290 :EIG00021: -0.0042661 0.0928749 0.1389739 0.1389739 0.1748454 :EIG00026: 0.2345963 0.2345963 0.2747958 0.2943100 0.3494860 :EIG00031: 0.3574113 0.3574113 0.3964367 0.4764250 0.5779772 :EIG00036: 0.5779772 0.6145958 0.7296701 0.7630591 0.8250436 :EIG00041: 0.8250436 0.8257902 0.9270696 1.0974705 1.1368300 :EIG00046: 1.1368300 1.1624502 1.2066174 1.2195324 1.2195324 :EIG00051: 1.3338653 1.3739617 1.5009889 1.5082151 1.5082151 :EIG00056: 1.6336756 1.6336756 1.6419861 1.7083235 1.7083235 :EIG00061: 1.7564286 1.7744909 1.8146227 1.9697691 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178396 2.00000000 :BAN00025: 25 0.140750 0.207460 2.00000000 :BAN00026: 26 0.182023 0.245701 2.00000000 :BAN00027: 27 0.209296 0.252023 2.00000000 :BAN00028: 28 0.217551 0.298526 2.00000000 :BAN00029: 29 0.223732 0.316666 2.00000000 :BAN00030: 30 0.232026 0.349487 1.95516701 :BAN00031: 31 0.288411 0.367068 1.88918755 :BAN00032: 32 0.288493 0.371098 1.86199974 :BAN00033: 33 0.323944 0.460605 0.18053823 :BAN00034: 34 0.324694 0.484713 0.11312392 :BAN00035: 35 0.404348 0.577977 0.00000000 :BAN00036: 36 0.404372 0.578107 0.00000000 :BAN00037: 37 0.614596 0.792988 0.00000000 :BAN00038: 38 0.626724 0.816530 0.00000000 :BAN00039: 39 0.691334 0.863262 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1447 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.517617 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849472 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783829 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619161 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131057 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528130060 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443767039 Ry :2S 001: 2S -59.370473823 Ry :2PP001: 2P* -51.072445190 Ry :2P 001: 2P -50.155042496 Ry :3S 001: 3S -6.037969544 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.058 0.000 0.000 549.058 :1S 002: 1S -860.283133973 Ry :2S 002: 2S -108.415059912 Ry :2PP002: 2P* -96.771672511 Ry :2P 002: 2P -94.084380227 Ry :3S 002: 3S -13.171791253 Ry :3PP002: 3P* -9.260737595 Ry :3P 002: 3P -8.891681551 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962034 0.000000 14883.124473 14889.086507 :RTO002: 2 39.159167 0.000000 34991.581405 35030.740572 :RTO003: 3 13.991866 0.000000 0.000000 13.991866 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503349 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487592 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191606 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554333 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486144 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191645 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000803 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001293 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0001293 for atom 2 spin 1) 0.0000747 :BIG check (qbig,qrms,qtot) 0.431D-04 0.624D-04 0.747D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88562 DISTAN 0.131D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.400D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.628D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.176D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0097 Expected 0.1020 Next 0.0989 All 1.0075 :INFO : Bounds 0.504D-01 0.200D+00 0.101D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.708 RED 1.010 PRED 0.102 NEXT 0.099 :INFO : DMIXM and Projections 0.504D-01 0.989D-01 :DIRP : |BROYD|= 0.556D-04 |PRATT|= 0.697D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.182D-03 |PRATT|= 0.313D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535624 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191634 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.781 0.000 0.000 -145.781 partial forces :FOR003: 3.ATOM 16.412 0.000 0.000 -16.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.781 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.781000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.412000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE417:417. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34424E+00 :EFG001: EFG = 0.49658 *10**21 V / m**2 V20 TOT/SRF= 0.43005 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24829 0.00000 0.00000 -0.24829 0.00000 0.00000 0.00000 -0.24829 0.00000 0.00000 -0.24829 0.00000 0.00000 0.00000 0.49658 0.00000 0.00000 0.49658 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74566 *10**21 V / m**2 V20 TOT/SRF= -4.10986 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37283 0.00000 0.00000 2.37283 0.00000 0.00000 0.00000 2.37283 0.00000 0.00000 2.37283 0.00000 0.00000 0.00000 -4.74566 0.00000 0.00000 -4.74566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00677 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.735 0.000 0.000 -694.735 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.412 0.000 0.000 -16.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060416E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545928E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545928E-02 :DEN : DENSITY INTEGRALS = -5974.755605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54072 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54072 -0.46609 v5,v5c,v5x -1.36822 -0.60057 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504058 -3.5504058 -3.5424279 -3.5424279 -3.5408597 :EIG00006: -3.5390500 -2.9737181 -2.9733504 -2.1788112 -2.1787588 :EIG00011: -2.1782244 -2.1780698 -2.1772910 -2.1772910 -2.1771589 :EIG00016: -2.1771589 -2.1761709 -2.1761335 -0.4963252 -0.3971273 :EIG00021: -0.0042657 0.0928754 0.1389750 0.1389750 0.1748460 :EIG00026: 0.2345974 0.2345974 0.2747969 0.2943114 0.3494866 :EIG00031: 0.3574121 0.3574121 0.3964373 0.4764256 0.5779782 :EIG00036: 0.5779782 0.6145963 0.7296707 0.7630598 0.8250434 :EIG00041: 0.8250434 0.8257908 0.9270697 1.0974697 1.1368299 :EIG00046: 1.1368299 1.1624502 1.2066179 1.2195328 1.2195328 :EIG00051: 1.3338655 1.3739623 1.5009891 1.5082155 1.5082155 :EIG00056: 1.6336751 1.6336751 1.6419865 1.7083233 1.7083233 :EIG00061: 1.7564290 1.7744911 1.8146227 1.9697689 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125102 0.178397 2.00000000 :BAN00025: 25 0.140751 0.207460 2.00000000 :BAN00026: 26 0.182024 0.245702 2.00000000 :BAN00027: 27 0.209296 0.252023 2.00000000 :BAN00028: 28 0.217552 0.298528 2.00000000 :BAN00029: 29 0.223733 0.316667 2.00000000 :BAN00030: 30 0.232026 0.349487 1.95516497 :BAN00031: 31 0.288413 0.367069 1.88918288 :BAN00032: 32 0.288494 0.371099 1.86199519 :BAN00033: 33 0.323945 0.460605 0.18053360 :BAN00034: 34 0.324695 0.484714 0.11312226 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614596 0.792988 0.00000000 :BAN00038: 38 0.626724 0.816530 0.00000000 :BAN00039: 39 0.691335 0.863263 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1447 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.517917 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849468 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783813 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619163 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528020864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443766525 Ry :2S 001: 2S -59.370472944 Ry :2PP001: 2P* -51.072444365 Ry :2P 001: 2P -50.155041666 Ry :3S 001: 3S -6.037968503 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.992 0.000 0.000 548.992 :1S 002: 1S -860.283130175 Ry :2S 002: 2S -108.415056242 Ry :2PP002: 2P* -96.771668839 Ry :2P 002: 2P -94.084376555 Ry :3S 002: 3S -13.171787437 Ry :3PP002: 3P* -9.260733791 Ry :3P 002: 3P -8.891677749 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962037 0.000000 14883.124464 14889.086501 :RTO002: 2 39.159104 0.000000 34991.581565 35030.740669 :RTO003: 3 13.991870 0.000000 0.000000 13.991870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503423 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487548 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191634 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535624 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191634 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000795 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001193 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0001193 for atom 2 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.398D-04 0.588D-04 0.709D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88565 DISTAN 0.126D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.389D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.619D+00 :INFO : Block 3 0.107D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.372D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 0.9671 Expected 0.0989 Next 0.0405 All 0.9725 :INFO : Bounds 0.518D-01 0.200D+00 0.247D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 3.724 RED 0.967 PRED 0.099 NEXT 0.040 :INFO : DMIXM and Projections 0.518D-01 0.405D-01 :DIRP : |BROYD|= 0.143D-03 |PRATT|= 0.692D-04 ANGLE= 36.1 DEGREES :DIRB : |BROYD|= 0.445D-03 |PRATT|= 0.313D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535235 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554435 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486343 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.743 0.000 0.000 -145.743 partial forces :FOR003: 3.ATOM 16.412 0.000 0.000 -16.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.743 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.743000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.412000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE418:418. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.49611 *10**21 V / m**2 V20 TOT/SRF= 0.42965 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24806 0.00000 0.00000 -0.24806 0.00000 0.00000 0.00000 -0.24806 0.00000 0.00000 -0.24806 0.00000 0.00000 0.00000 0.49611 0.00000 0.00000 0.49611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74644 *10**21 V / m**2 V20 TOT/SRF= -4.11053 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37322 0.00000 0.00000 2.37322 0.00000 0.00000 0.00000 2.37322 0.00000 0.00000 2.37322 0.00000 0.00000 0.00000 -4.74644 0.00000 0.00000 -4.74644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.339 0.000 0.000 -694.339 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.420 0.000 0.000 -16.420 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390414E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390414E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060266E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060266E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545750E-02 :DEN : DENSITY INTEGRALS = -5974.755667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54070 -0.46609 v5,v5c,v5x -1.36822 -0.60056 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504069 -3.5504069 -3.5424290 -3.5424290 -3.5408591 :EIG00006: -3.5390493 -2.9737222 -2.9733545 -2.1788054 -2.1787530 :EIG00011: -2.1782186 -2.1780640 -2.1772847 -2.1772847 -2.1771525 :EIG00016: -2.1771525 -2.1761644 -2.1761271 -0.4963203 -0.3971231 :EIG00021: -0.0042645 0.0928789 0.1389782 0.1389782 0.1748485 :EIG00026: 0.2346007 0.2346007 0.2747975 0.2943134 0.3494872 :EIG00031: 0.3574132 0.3574132 0.3964374 0.4764257 0.5779783 :EIG00036: 0.5779783 0.6145979 0.7296726 0.7630600 0.8250429 :EIG00041: 0.8250429 0.8257916 0.9270690 1.0974647 1.1368293 :EIG00046: 1.1368293 1.1624490 1.2066174 1.2195324 1.2195324 :EIG00051: 1.3338640 1.3739639 1.5009901 1.5082152 1.5082152 :EIG00056: 1.6336731 1.6336731 1.6419912 1.7083237 1.7083237 :EIG00061: 1.7564283 1.7744925 1.8146213 1.9697657 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178399 2.00000000 :BAN00025: 25 0.140753 0.207461 2.00000000 :BAN00026: 26 0.182027 0.245705 2.00000000 :BAN00027: 27 0.209299 0.252025 2.00000000 :BAN00028: 28 0.217554 0.298530 2.00000000 :BAN00029: 29 0.223736 0.316668 2.00000000 :BAN00030: 30 0.232029 0.349488 1.95516470 :BAN00031: 31 0.288415 0.367071 1.88918297 :BAN00032: 32 0.288496 0.371101 1.86199201 :BAN00033: 33 0.323946 0.460606 0.18053807 :BAN00034: 34 0.324697 0.484715 0.11312225 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614598 0.792987 0.00000000 :BAN00038: 38 0.626723 0.816532 0.00000000 :BAN00039: 39 0.691333 0.863264 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156162 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1446 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.518441 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849460 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783659 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619173 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131059 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527849715 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443783142 Ry :2S 001: 2S -59.370486307 Ry :2PP001: 2P* -51.072458347 Ry :2P 001: 2P -50.155055589 Ry :3S 001: 3S -6.037969675 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.756 0.000 0.000 548.756 :1S 002: 1S -860.283126355 Ry :2S 002: 2S -108.415051836 Ry :2PP002: 2P* -96.771664575 Ry :2P 002: 2P -94.084372273 Ry :3S 002: 3S -13.171781156 Ry :3PP002: 3P* -9.260727524 Ry :3P 002: 3P -8.891671460 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961985 0.000000 14883.124791 14889.086776 :RTO002: 2 39.158958 0.000000 34991.582119 35030.741078 :RTO003: 3 13.991881 0.000000 0.000000 13.991881 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503512 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553544 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487462 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554435 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486343 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001239 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000998 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000156 :DIS : CHARGE DISTANCE ( 0.0001239 for atom 1 spin 1) 0.0000798 :BIG check (qbig,qrms,qtot) 0.413D-04 0.653D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88573 DISTAN 0.115D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.367D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.222D+01 :INFO : Block 2 0.610D+00 :INFO : Block 3 0.111D+01 :INFO : Block 4 0.185D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 0.9298 Expected 0.0405 Next 0.0395 All 0.9425 :INFO : Bounds 0.550D-01 0.200D+00 0.253D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 3.746 RED 0.930 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.550D-01 0.395D-01 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.676D-04 ANGLE= 65.0 DEGREES :DIRB : |BROYD|= 0.260D-04 |PRATT|= 0.313D-03 ANGLE= 68.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7535200 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554448 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486346 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191607 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265786 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.583 0.000 0.000 -145.583 partial forces :FOR003: 3.ATOM 16.420 0.000 0.000 -16.420 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 -145.583 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.420 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 -145.583000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.420000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE419:419. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.49614 *10**21 V / m**2 V20 TOT/SRF= 0.42967 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24807 0.00000 0.00000 -0.24807 0.00000 0.00000 0.00000 -0.24807 0.00000 0.00000 -0.24807 0.00000 0.00000 0.00000 0.49614 0.00000 0.00000 0.49614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74650 *10**21 V / m**2 V20 TOT/SRF= -4.11059 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37325 0.00000 0.00000 2.37325 0.00000 0.00000 0.00000 2.37325 0.00000 0.00000 2.37325 0.00000 0.00000 0.00000 -4.74650 0.00000 0.00000 -4.74650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.351 0.000 0.000 -694.351 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.419 0.000 0.000 -16.419 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390386E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390386E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060283E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060283E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545723E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545723E-02 :DEN : DENSITY INTEGRALS = -5974.755652 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54070 -0.46609 v5,v5c,v5x -1.36822 -0.60056 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67820 -0.67544 v5,v5c,v5x 0.00277 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504071 -3.5504071 -3.5424292 -3.5424292 -3.5408592 :EIG00006: -3.5390494 -2.9737217 -2.9733540 -2.1788054 -2.1787530 :EIG00011: -2.1782186 -2.1780640 -2.1772847 -2.1772847 -2.1771525 :EIG00016: -2.1771525 -2.1761644 -2.1761270 -0.4963203 -0.3971232 :EIG00021: -0.0042644 0.0928789 0.1389781 0.1389781 0.1748484 :EIG00026: 0.2346006 0.2346006 0.2747974 0.2943133 0.3494870 :EIG00031: 0.3574131 0.3574131 0.3964372 0.4764258 0.5779782 :EIG00036: 0.5779782 0.6145979 0.7296725 0.7630599 0.8250428 :EIG00041: 0.8250428 0.8257915 0.9270690 1.0974646 1.1368293 :EIG00046: 1.1368293 1.1624490 1.2066175 1.2195323 1.2195323 :EIG00051: 1.3338639 1.3739638 1.5009901 1.5082152 1.5082152 :EIG00056: 1.6336730 1.6336730 1.6419912 1.7083237 1.7083237 :EIG00061: 1.7564283 1.7744924 1.8146212 1.9697657 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125105 0.178399 2.00000000 :BAN00025: 25 0.140753 0.207461 2.00000000 :BAN00026: 26 0.182027 0.245705 2.00000000 :BAN00027: 27 0.209299 0.252025 2.00000000 :BAN00028: 28 0.217554 0.298530 2.00000000 :BAN00029: 29 0.223736 0.316668 2.00000000 :BAN00030: 30 0.232029 0.349488 1.95516454 :BAN00031: 31 0.288415 0.367071 1.88918326 :BAN00032: 32 0.288496 0.371101 1.86199209 :BAN00033: 33 0.323946 0.460606 0.18053798 :BAN00034: 34 0.324697 0.484715 0.11312212 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614598 0.792987 0.00000000 :BAN00038: 38 0.626723 0.816531 0.00000000 :BAN00039: 39 0.691333 0.863264 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156163 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1446 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.518467 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849459 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783640 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131059 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527850909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443783843 Ry :2S 001: 2S -59.370486993 Ry :2PP001: 2P* -51.072459044 Ry :2P 001: 2P -50.155056285 Ry :3S 001: 3S -6.037969886 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.763 0.000 0.000 548.763 :1S 002: 1S -860.283126366 Ry :2S 002: 2S -108.415051810 Ry :2PP002: 2P* -96.771664554 Ry :2P 002: 2P -94.084372251 Ry :3S 002: 3S -13.171781116 Ry :3PP002: 3P* -9.260727485 Ry :3P 002: 3P -8.891671422 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961984 0.000000 14883.124788 14889.086772 :RTO002: 2 39.158957 0.000000 34991.582181 35030.741139 :RTO003: 3 13.991877 0.000000 0.000000 13.991877 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503506 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553549 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487460 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191735 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7535200 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554448 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486346 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191607 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000994 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000148 :DIS : CHARGE DISTANCE ( 0.0001264 for atom 1 spin 1) 0.0000802 :BIG check (qbig,qrms,qtot) 0.421D-04 0.659D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88573 DISTAN 0.115D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.367D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.600D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.190D+01 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.9975 Expected 0.0395 Next 0.0117 All 0.9985 :INFO : Bounds 0.551D-01 0.200D+00 0.854D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 3.769 RED 0.997 PRED 0.039 NEXT 0.012 :INFO : DMIXM and Projections 0.551D-01 0.117D-01 :DIRP : |BROYD|= 0.876D-04 |PRATT|= 0.678D-04 ANGLE= 63.7 DEGREES :DIRB : |BROYD|= 0.175D-03 |PRATT|= 0.313D-03 ANGLE= 62.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534918 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554530 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486374 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191636 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265786 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.588 0.000 0.000 -145.588 partial forces :FOR003: 3.ATOM 16.419 0.000 0.000 -16.419 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 -145.588 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.419 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 -145.588000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.419000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE420:420. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.49637 *10**21 V / m**2 V20 TOT/SRF= 0.42987 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24819 0.00000 0.00000 -0.24819 0.00000 0.00000 0.00000 -0.24819 0.00000 0.00000 -0.24819 0.00000 0.00000 0.00000 0.49637 0.00000 0.00000 0.49637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74701 *10**21 V / m**2 V20 TOT/SRF= -4.11103 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37350 0.00000 0.00000 2.37350 0.00000 0.00000 0.00000 2.37350 0.00000 0.00000 2.37350 0.00000 0.00000 0.00000 -4.74701 0.00000 0.00000 -4.74701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.587 0.000 0.000 -694.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.407 0.000 0.000 -16.407 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390144E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390144E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060420E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060420E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545507E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545507E-02 :DEN : DENSITY INTEGRALS = -5974.755745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54071 -0.46609 v5,v5c,v5x -1.36822 -0.60056 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504077 -3.5504077 -3.5424298 -3.5424298 -3.5408589 :EIG00006: -3.5390491 -2.9737154 -2.9733478 -2.1788049 -2.1787525 :EIG00011: -2.1782181 -2.1780635 -2.1772839 -2.1772839 -2.1771518 :EIG00016: -2.1771518 -2.1761635 -2.1761262 -0.4963219 -0.3971242 :EIG00021: -0.0042642 0.0928773 0.1389768 0.1389768 0.1748467 :EIG00026: 0.2345994 0.2345994 0.2747976 0.2943127 0.3494859 :EIG00031: 0.3574123 0.3574123 0.3964361 0.4764267 0.5779781 :EIG00036: 0.5779781 0.6145971 0.7296708 0.7630599 0.8250428 :EIG00041: 0.8250428 0.8257905 0.9270687 1.0974664 1.1368284 :EIG00046: 1.1368284 1.1624499 1.2066190 1.2195320 1.2195320 :EIG00051: 1.3338636 1.3739624 1.5009897 1.5082157 1.5082157 :EIG00056: 1.6336727 1.6336727 1.6419885 1.7083229 1.7083229 :EIG00061: 1.7564286 1.7744908 1.8146211 1.9697673 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125103 0.178398 2.00000000 :BAN00025: 25 0.140752 0.207461 2.00000000 :BAN00026: 26 0.182026 0.245704 2.00000000 :BAN00027: 27 0.209297 0.252024 2.00000000 :BAN00028: 28 0.217553 0.298529 2.00000000 :BAN00029: 29 0.223734 0.316668 2.00000000 :BAN00030: 30 0.232028 0.349487 1.95516305 :BAN00031: 31 0.288414 0.367070 1.88918689 :BAN00032: 32 0.288495 0.371100 1.86199466 :BAN00033: 33 0.323945 0.460606 0.18053410 :BAN00034: 34 0.324696 0.484715 0.11312130 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614597 0.792987 0.00000000 :BAN00038: 38 0.626723 0.816530 0.00000000 :BAN00039: 39 0.691333 0.863262 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156167 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1447 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.518726 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783513 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527844429 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443780524 Ry :2S 001: 2S -59.370485039 Ry :2PP001: 2P* -51.072456898 Ry :2P 001: 2P -50.155054155 Ry :3S 001: 3S -6.037970075 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.897 0.000 0.000 548.897 :1S 002: 1S -860.283124927 Ry :2S 002: 2S -108.415050424 Ry :2PP002: 2P* -96.771663151 Ry :2P 002: 2P -94.084370850 Ry :3S 002: 3S -13.171780390 Ry :3PP002: 3P* -9.260726773 Ry :3P 002: 3P -8.891670728 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962003 0.000000 14883.124561 14889.086565 :RTO002: 2 39.158965 0.000000 34991.582671 35030.741636 :RTO003: 3 13.991841 0.000000 0.000000 13.991841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503483 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553595 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534918 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554530 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486374 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191636 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001242 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000067 :DIS : CHARGE DISTANCE ( 0.0001242 for atom 1 spin 1) 0.0000757 :BIG check (qbig,qrms,qtot) 0.414D-04 0.642D-04 0.757D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88578 DISTAN 0.111D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.361D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.591D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.198D+01 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 0.9770 Expected 0.0117 Next 0.0109 All 0.9842 :INFO : Bounds 0.559D-01 0.200D+00 0.920D+01 0.559D-01 :DIRM : MEMORY 8/8 RESCALE 3.794 RED 0.977 PRED 0.012 NEXT 0.011 :INFO : DMIXM and Projections 0.559D-01 0.109D-01 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.672D-04 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.379D-04 |PRATT|= 0.313D-03 ANGLE= 18.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534891 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.690 0.000 0.000 -145.690 partial forces :FOR003: 3.ATOM 16.407 0.000 0.000 -16.407 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.690 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.407 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.690000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.407000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE421:421. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.49640 *10**21 V / m**2 V20 TOT/SRF= 0.42989 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24820 0.00000 0.00000 -0.24820 0.00000 0.00000 0.00000 -0.24820 0.00000 0.00000 -0.24820 0.00000 0.00000 0.00000 0.49640 0.00000 0.00000 0.49640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74707 *10**21 V / m**2 V20 TOT/SRF= -4.11108 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37353 0.00000 0.00000 2.37353 0.00000 0.00000 0.00000 2.37353 0.00000 0.00000 2.37353 0.00000 0.00000 0.00000 -4.74707 0.00000 0.00000 -4.74707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09570 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.590 0.000 0.000 -694.590 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.406 0.000 0.000 -16.406 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390096E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390096E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060413E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060413E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545486E-02 :DEN : DENSITY INTEGRALS = -5974.755758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54071 -0.46609 v5,v5c,v5x -1.36822 -0.60056 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504077 -3.5504077 -3.5424298 -3.5424298 -3.5408588 :EIG00006: -3.5390491 -2.9737153 -2.9733476 -2.1788048 -2.1787524 :EIG00011: -2.1782180 -2.1780634 -2.1772838 -2.1772838 -2.1771516 :EIG00016: -2.1771516 -2.1761634 -2.1761260 -0.4963219 -0.3971242 :EIG00021: -0.0042642 0.0928772 0.1389768 0.1389768 0.1748465 :EIG00026: 0.2345993 0.2345993 0.2747977 0.2943127 0.3494859 :EIG00031: 0.3574122 0.3574122 0.3964361 0.4764268 0.5779782 :EIG00036: 0.5779782 0.6145971 0.7296707 0.7630599 0.8250428 :EIG00041: 0.8250428 0.8257905 0.9270687 1.0974665 1.1368284 :EIG00046: 1.1368284 1.1624500 1.2066191 1.2195320 1.2195320 :EIG00051: 1.3338636 1.3739624 1.5009897 1.5082157 1.5082157 :EIG00056: 1.6336726 1.6336726 1.6419883 1.7083228 1.7083228 :EIG00061: 1.7564287 1.7744906 1.8146211 1.9697675 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125103 0.178398 2.00000000 :BAN00025: 25 0.140752 0.207461 2.00000000 :BAN00026: 26 0.182026 0.245704 2.00000000 :BAN00027: 27 0.209297 0.252024 2.00000000 :BAN00028: 28 0.217553 0.298529 2.00000000 :BAN00029: 29 0.223734 0.316668 2.00000000 :BAN00030: 30 0.232028 0.349487 1.95516300 :BAN00031: 31 0.288414 0.367070 1.88918692 :BAN00032: 32 0.288495 0.371100 1.86199488 :BAN00033: 33 0.323945 0.460606 0.18053394 :BAN00034: 34 0.324696 0.484715 0.11312126 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614597 0.792987 0.00000000 :BAN00038: 38 0.626723 0.816530 0.00000000 :BAN00039: 39 0.691333 0.863262 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1447 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.518723 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849458 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5594 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783504 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131058 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527841445 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443780150 Ry :2S 001: 2S -59.370484768 Ry :2PP001: 2P* -51.072456611 Ry :2P 001: 2P -50.155053870 Ry :3S 001: 3S -6.037970053 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.897 0.000 0.000 548.897 :1S 002: 1S -860.283124899 Ry :2S 002: 2S -108.415050374 Ry :2PP002: 2P* -96.771663107 Ry :2P 002: 2P -94.084370806 Ry :3S 002: 3S -13.171780230 Ry :3PP002: 3P* -9.260726612 Ry :3P 002: 3P -8.891670566 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962005 0.000000 14883.124547 14889.086552 :RTO002: 2 39.158963 0.000000 34991.582717 35030.741680 :RTO003: 3 13.991840 0.000000 0.000000 13.991840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503482 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553601 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487443 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534891 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001236 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000951 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0001236 for atom 1 spin 1) 0.0000750 :BIG check (qbig,qrms,qtot) 0.412D-04 0.637D-04 0.750D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88578 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.359D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.581D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.207D+01 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.9924 Expected 0.0109 Next 0.0072 All 0.9932 :INFO : Bounds 0.563D-01 0.200D+00 0.139D+02 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 3.819 RED 0.992 PRED 0.011 NEXT 0.007 :INFO : DMIXM and Projections 0.563D-01 0.718D-02 :DIRP : |BROYD|= 0.610D-04 |PRATT|= 0.676D-04 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.238D-03 |PRATT|= 0.313D-03 ANGLE= 12.5 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534806 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554542 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.693 0.000 0.000 -145.693 partial forces :FOR003: 3.ATOM 16.406 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.693 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.406 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.406000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE422:422. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.49667 *10**21 V / m**2 V20 TOT/SRF= 0.43013 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24833 0.00000 0.00000 -0.24833 0.00000 0.00000 0.00000 -0.24833 0.00000 0.00000 -0.24833 0.00000 0.00000 0.00000 0.49667 0.00000 0.00000 0.49667 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74734 *10**21 V / m**2 V20 TOT/SRF= -4.11131 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37367 0.00000 0.00000 2.37367 0.00000 0.00000 0.00000 2.37367 0.00000 0.00000 2.37367 0.00000 0.00000 0.00000 -4.74734 0.00000 0.00000 -4.74734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.580 0.000 0.000 -694.580 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.404 0.000 0.000 -16.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389851E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389851E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545400E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545400E-02 :DEN : DENSITY INTEGRALS = -5974.755739 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54071 -0.46609 v5,v5c,v5x -1.36822 -0.60056 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504077 -3.5504077 -3.5424298 -3.5424298 -3.5408594 :EIG00006: -3.5390497 -2.9737154 -2.9733477 -2.1788051 -2.1787527 :EIG00011: -2.1782183 -2.1780637 -2.1772840 -2.1772840 -2.1771518 :EIG00016: -2.1771518 -2.1761636 -2.1761262 -0.4963222 -0.3971242 :EIG00021: -0.0042642 0.0928767 0.1389761 0.1389761 0.1748460 :EIG00026: 0.2345989 0.2345989 0.2747976 0.2943125 0.3494858 :EIG00031: 0.3574117 0.3574117 0.3964360 0.4764270 0.5779782 :EIG00036: 0.5779782 0.6145969 0.7296704 0.7630602 0.8250428 :EIG00041: 0.8250428 0.8257906 0.9270686 1.0974672 1.1368282 :EIG00046: 1.1368282 1.1624507 1.2066197 1.2195321 1.2195321 :EIG00051: 1.3338638 1.3739620 1.5009896 1.5082160 1.5082160 :EIG00056: 1.6336725 1.6336725 1.6419871 1.7083224 1.7083224 :EIG00061: 1.7564294 1.7744898 1.8146211 1.9697682 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125103 0.178398 2.00000000 :BAN00025: 25 0.140752 0.207461 2.00000000 :BAN00026: 26 0.182025 0.245703 2.00000000 :BAN00027: 27 0.209296 0.252023 2.00000000 :BAN00028: 28 0.217552 0.298529 2.00000000 :BAN00029: 29 0.223733 0.316668 2.00000000 :BAN00030: 30 0.232028 0.349487 1.95516186 :BAN00031: 31 0.288414 0.367069 1.88918059 :BAN00032: 32 0.288494 0.371099 1.86199241 :BAN00033: 33 0.323945 0.460606 0.18053111 :BAN00034: 34 0.324695 0.484715 0.11311953 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614597 0.792987 0.00000000 :BAN00038: 38 0.626724 0.816530 0.00000000 :BAN00039: 39 0.691333 0.863262 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1447 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.518487 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783483 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131059 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527859210 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443778147 Ry :2S 001: 2S -59.370483327 Ry :2PP001: 2P* -51.072455077 Ry :2P 001: 2P -50.155052344 Ry :3S 001: 3S -6.037970167 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.881 0.000 0.000 548.881 :1S 002: 1S -860.283126459 Ry :2S 002: 2S -108.415051716 Ry :2PP002: 2P* -96.771664505 Ry :2P 002: 2P -94.084372196 Ry :3S 002: 3S -13.171780533 Ry :3PP002: 3P* -9.260726905 Ry :3P 002: 3P -8.891670839 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962017 0.000000 14883.124504 14889.086521 :RTO002: 2 39.158962 0.000000 34991.582874 35030.741836 :RTO003: 3 13.991842 0.000000 0.000000 13.991842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534806 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554542 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001188 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0001188 for atom 1 spin 1) 0.0000713 :BIG check (qbig,qrms,qtot) 0.396D-04 0.611D-04 0.713D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88580 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.217D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.139D+01 :INFO : Block 4 0.218D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 0.9541 Expected 0.0072 Next 0.0075 All 0.9556 :INFO : Bounds 0.590D-01 0.200D+00 0.133D+02 0.590D-01 :DIRM : MEMORY 8/8 RESCALE 3.846 RED 0.954 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.590D-01 0.750D-02 :DIRP : |BROYD|= 0.504D-05 |PRATT|= 0.678D-04 ANGLE= 15.1 DEGREES :DIRB : |BROYD|= 0.232D-04 |PRATT|= 0.314D-03 ANGLE= 10.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554541 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191654 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265788 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.699 0.000 0.000 -145.699 partial forces :FOR003: 3.ATOM 16.404 0.000 0.000 -16.404 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 -145.699 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.404 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 -145.699000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.404000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE423:423. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.49668 *10**21 V / m**2 V20 TOT/SRF= 0.43014 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24834 0.00000 0.00000 -0.24834 0.00000 0.00000 0.00000 -0.24834 0.00000 0.00000 -0.24834 0.00000 0.00000 0.00000 0.49668 0.00000 0.00000 0.49668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.74736 *10**21 V / m**2 V20 TOT/SRF= -4.11134 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37368 0.00000 0.00000 2.37368 0.00000 0.00000 0.00000 2.37368 0.00000 0.00000 2.37368 0.00000 0.00000 0.00000 -4.74736 0.00000 0.00000 -4.74736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00678 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.584 0.000 0.000 -694.584 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.403 0.000 0.000 -16.403 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060344E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060344E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545395E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545395E-02 :DEN : DENSITY INTEGRALS = -5974.755745 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07462 0.54071 -0.46609 v5,v5c,v5x -1.36822 -0.60056 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504077 -3.5504077 -3.5424298 -3.5424298 -3.5408595 :EIG00006: -3.5390497 -2.9737153 -2.9733476 -2.1788050 -2.1787526 :EIG00011: -2.1782182 -2.1780636 -2.1772840 -2.1772840 -2.1771518 :EIG00016: -2.1771518 -2.1761635 -2.1761262 -0.4963223 -0.3971242 :EIG00021: -0.0042642 0.0928766 0.1389760 0.1389760 0.1748459 :EIG00026: 0.2345988 0.2345988 0.2747976 0.2943125 0.3494858 :EIG00031: 0.3574116 0.3574116 0.3964360 0.4764270 0.5779782 :EIG00036: 0.5779782 0.6145969 0.7296703 0.7630603 0.8250428 :EIG00041: 0.8250428 0.8257907 0.9270687 1.0974673 1.1368282 :EIG00046: 1.1368282 1.1624507 1.2066198 1.2195321 1.2195321 :EIG00051: 1.3338638 1.3739619 1.5009896 1.5082160 1.5082160 :EIG00056: 1.6336725 1.6336725 1.6419869 1.7083224 1.7083224 :EIG00061: 1.7564294 1.7744897 1.8146211 1.9697683 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125103 0.178398 2.00000000 :BAN00025: 25 0.140752 0.207461 2.00000000 :BAN00026: 26 0.182025 0.245703 2.00000000 :BAN00027: 27 0.209296 0.252023 2.00000000 :BAN00028: 28 0.217552 0.298528 2.00000000 :BAN00029: 29 0.223733 0.316668 2.00000000 :BAN00030: 30 0.232028 0.349487 1.95516201 :BAN00031: 31 0.288413 0.367069 1.88918109 :BAN00032: 32 0.288494 0.371099 1.86199301 :BAN00033: 33 0.323945 0.460606 0.18053142 :BAN00034: 34 0.324695 0.484715 0.11311968 :BAN00035: 35 0.404349 0.577978 0.00000000 :BAN00036: 36 0.404373 0.578108 0.00000000 :BAN00037: 37 0.614597 0.792987 0.00000000 :BAN00038: 38 0.626724 0.816530 0.00000000 :BAN00039: 39 0.691333 0.863261 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43069 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2274 0.0302 2.1447 4.3349 0.0000 1.3566 1.2642 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4137 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.518465 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849456 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4607 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.783480 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131059 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527860081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443777907 Ry :2S 001: 2S -59.370483140 Ry :2PP001: 2P* -51.072454879 Ry :2P 001: 2P -50.155052148 Ry :3S 001: 3S -6.037970184 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.883 0.000 0.000 548.883 :1S 002: 1S -860.283126353 Ry :2S 002: 2S -108.415051637 Ry :2PP002: 2P* -96.771664421 Ry :2P 002: 2P -94.084372113 Ry :3S 002: 3S -13.171780496 Ry :3PP002: 3P* -9.260726868 Ry :3P 002: 3P -8.891670802 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962019 0.000000 14883.124497 14889.086516 :RTO002: 2 39.158963 0.000000 34991.582874 35030.741837 :RTO003: 3 13.991842 0.000000 0.000000 13.991842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503450 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191700 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554541 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191654 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001180 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000905 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000040 :DIS : CHARGE DISTANCE ( 0.0001180 for atom 1 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.393D-04 0.607D-04 0.709D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88580 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.341D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.228D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.149D+01 :INFO : Block 4 0.286D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 0.9955 Expected 0.0075 Next 0.0815 All 0.9954 :INFO : Bounds 0.592D-01 0.200D+00 0.123D+01 0.592D-01 :DIRM : MEMORY 8/8 RESCALE 4.111 RED 0.995 PRED 0.007 NEXT 0.081 :INFO : DMIXM and Projections 0.592D-01 0.815D-01 :DIRP : |BROYD|= 0.122D-02 |PRATT|= 0.725D-04 ANGLE= 14.4 DEGREES :DIRB : |BROYD|= 0.504D-02 |PRATT|= 0.315D-03 ANGLE= 8.4 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265789 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.701 0.000 0.000 -145.701 partial forces :FOR003: 3.ATOM 16.403 0.000 0.000 -16.403 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.701 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.403 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.701000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.403000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE424:424. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49730 *10**21 V / m**2 V20 TOT/SRF= 0.43068 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24865 0.00000 0.00000 -0.24865 0.00000 0.00000 0.00000 -0.24865 0.00000 0.00000 -0.24865 0.00000 0.00000 0.00000 0.49730 0.00000 0.00000 0.49730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75340 *10**21 V / m**2 V20 TOT/SRF= -4.11657 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37670 0.00000 0.00000 2.37670 0.00000 0.00000 0.00000 2.37670 0.00000 0.00000 2.37670 0.00000 0.00000 0.00000 -4.75340 0.00000 0.00000 -4.75340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.414 0.000 0.000 -694.414 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.356 0.000 0.000 -16.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385666E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385666E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058654E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058654E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544554E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544554E-02 :DEN : DENSITY INTEGRALS = -5974.758150 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36826 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504064 -3.5504064 -3.5424283 -3.5424283 -3.5408608 :EIG00006: -3.5390510 -2.9737160 -2.9733483 -2.1787762 -2.1787238 :EIG00011: -2.1781895 -2.1780349 -2.1772543 -2.1772543 -2.1771221 :EIG00016: -2.1771221 -2.1761329 -2.1760955 -0.4963211 -0.3971166 :EIG00021: -0.0042616 0.0928699 0.1389701 0.1389701 0.1748354 :EIG00026: 0.2345968 0.2345968 0.2748039 0.2943163 0.3494852 :EIG00031: 0.3574058 0.3574058 0.3964342 0.4764358 0.5779848 :EIG00036: 0.5779848 0.6145986 0.7296674 0.7630707 0.8250443 :EIG00041: 0.8250443 0.8257982 0.9270716 1.0974799 1.1368287 :EIG00046: 1.1368287 1.1624648 1.2066361 1.2195375 1.2195375 :EIG00051: 1.3338695 1.3739595 1.5009921 1.5082241 1.5082241 :EIG00056: 1.6336719 1.6336719 1.6419689 1.7083174 1.7083174 :EIG00061: 1.7564448 1.7744799 1.8146222 1.9697821 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140752 0.207462 2.00000000 :BAN00026: 26 0.182024 0.245699 2.00000000 :BAN00027: 27 0.209286 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298528 2.00000000 :BAN00029: 29 0.223722 0.316672 2.00000000 :BAN00030: 30 0.232021 0.349486 1.95516005 :BAN00031: 31 0.288412 0.367062 1.88917637 :BAN00032: 32 0.288492 0.371092 1.86202121 :BAN00033: 33 0.323937 0.460610 0.18052627 :BAN00034: 34 0.324687 0.484721 0.11311610 :BAN00035: 35 0.404354 0.577985 0.00000000 :BAN00036: 36 0.404378 0.578115 0.00000000 :BAN00037: 37 0.614599 0.792993 0.00000000 :BAN00038: 38 0.626734 0.816529 0.00000000 :BAN00039: 39 0.691333 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43068 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156253 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2275 0.0302 2.1447 4.3349 0.0000 1.3565 1.2642 1.2159 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0974 0.4138 0.1356 6.1570 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.516510 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849401 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0104 0.5593 1.0571 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6052 0.1384 0.0584 0.2459 0.0101 0.2695 :VZZ002: EFG INSIDE SPHERE 2 = -4.782971 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619159 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131077 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527306408 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5377304275 = 26.1644246389 sum_i Sigma_oo(i)*n(i)/2= 81.8117533423 *n/2= 81.7914103377 :EORB -0.62527946863 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443749900 Ry :2S 001: 2S -59.370458133 Ry :2PP001: 2P* -51.072429097 Ry :2P 001: 2P -50.155026439 Ry :3S 001: 3S -6.037968136 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.604 0.000 0.000 548.604 :1S 002: 1S -860.283081192 Ry :2S 002: 2S -108.415012454 Ry :2PP002: 2P* -96.771624331 Ry :2P 002: 2P -94.084332145 Ry :3S 002: 3S -13.171749704 Ry :3PP002: 3P* -9.260696199 Ry :3P 002: 3P -8.891640299 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962238 0.000000 14883.123797 14889.086035 :RTO002: 2 39.158687 0.000000 34991.583251 35030.741937 :RTO003: 3 13.991863 0.000000 0.000000 13.991863 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554451 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486875 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000268 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000156 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0000268 for atom 1 spin 1) 0.0000201 :BIG check (qbig,qrms,qtot) 0.895D-05 0.146D-04 0.201D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.170D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.225D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.134D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.1244 Expected 0.0815 Next 0.9954 All 0.0734 :INFO : Bounds 0.118D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.831 RED 0.124 PRED 0.081 NEXT 0.995 :INFO : DMIXM and Projections 0.100D+00 0.995D+00 :DIRP : |BROYD|= 0.233D-04 |PRATT|= 0.187D-04 ANGLE= 11.2 DEGREES :DIRB : |BROYD|= 0.488D-04 |PRATT|= 0.390D-04 ANGLE= 22.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533906 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554500 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486850 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.265804 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.810 0.000 0.000 -145.810 partial forces :FOR003: 3.ATOM 16.356 0.000 0.000 -16.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.810 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.356 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.810000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.356000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE425:425. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49706 *10**21 V / m**2 V20 TOT/SRF= 0.43047 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24853 0.00000 0.00000 -0.24853 0.00000 0.00000 0.00000 -0.24853 0.00000 0.00000 -0.24853 0.00000 0.00000 0.00000 0.49706 0.00000 0.00000 0.49706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75350 *10**21 V / m**2 V20 TOT/SRF= -4.11665 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37675 0.00000 0.00000 2.37675 0.00000 0.00000 0.00000 2.37675 0.00000 0.00000 2.37675 0.00000 0.00000 0.00000 -4.75350 0.00000 0.00000 -4.75350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.432 0.000 0.000 -694.432 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.355 0.000 0.000 -16.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058616E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058616E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544616E-02 :DEN : DENSITY INTEGRALS = -5974.758082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36826 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504066 -3.5504066 -3.5424285 -3.5424285 -3.5408607 :EIG00006: -3.5390509 -2.9737152 -2.9733475 -2.1787765 -2.1787241 :EIG00011: -2.1781899 -2.1780353 -2.1772546 -2.1772546 -2.1771224 :EIG00016: -2.1771224 -2.1761331 -2.1760958 -0.4963209 -0.3971164 :EIG00021: -0.0042614 0.0928698 0.1389701 0.1389701 0.1748352 :EIG00026: 0.2345969 0.2345969 0.2748040 0.2943164 0.3494850 :EIG00031: 0.3574057 0.3574057 0.3964339 0.4764360 0.5779848 :EIG00036: 0.5779848 0.6145987 0.7296674 0.7630708 0.8250444 :EIG00041: 0.8250444 0.8257983 0.9270717 1.0974800 1.1368287 :EIG00046: 1.1368287 1.1624649 1.2066363 1.2195376 1.2195376 :EIG00051: 1.3338696 1.3739595 1.5009921 1.5082243 1.5082243 :EIG00056: 1.6336720 1.6336720 1.6419689 1.7083174 1.7083174 :EIG00061: 1.7564449 1.7744800 1.8146223 1.9697822 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140752 0.207462 2.00000000 :BAN00026: 26 0.182024 0.245699 2.00000000 :BAN00027: 27 0.209285 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298528 2.00000000 :BAN00029: 29 0.223722 0.316672 2.00000000 :BAN00030: 30 0.232021 0.349486 1.95515958 :BAN00031: 31 0.288412 0.367062 1.88917749 :BAN00032: 32 0.288492 0.371092 1.86202154 :BAN00033: 33 0.323937 0.460610 0.18052561 :BAN00034: 34 0.324687 0.484721 0.11311578 :BAN00035: 35 0.404354 0.577985 0.00000000 :BAN00036: 36 0.404378 0.578115 0.00000000 :BAN00037: 37 0.614599 0.792993 0.00000000 :BAN00038: 38 0.626734 0.816529 0.00000000 :BAN00039: 39 0.691333 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155894 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.623631 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849611 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.769024 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526545856 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443751468 Ry :2S 001: 2S -59.370459025 Ry :2PP001: 2P* -51.072430082 Ry :2P 001: 2P -50.155027416 Ry :3S 001: 3S -6.037968294 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.616 0.000 0.000 548.616 :1S 002: 1S -860.283083251 Ry :2S 002: 2S -108.415014090 Ry :2PP002: 2P* -96.771626054 Ry :2P 002: 2P -94.084333856 Ry :3S 002: 3S -13.171750070 Ry :3PP002: 3P* -9.260696558 Ry :3P 002: 3P -8.891640635 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962072 0.000000 14883.123840 14889.085912 :RTO002: 2 39.159249 0.000000 34991.583184 35030.742433 :RTO003: 3 13.991867 0.000000 0.000000 13.991867 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504924 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550866 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488981 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192188 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533906 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554500 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486850 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003088 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000443 :DIS : CHARGE DISTANCE ( 0.0003088 for atom 1 spin 1) 0.0001831 :BIG check (qbig,qrms,qtot) 0.103D-03 0.150D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88605 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.585D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 15.3583 Expected 0.9954 Next 0.0543 All 18.3696 :INFO : Bounds 0.502D-01 0.200D+00 0.184D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.880 RED 15.358 PRED 0.995 NEXT 0.054 :INFO : DMIXM and Projections 0.502D-01 0.543D-01 :DIRP : |BROYD|= 0.123D-04 |PRATT|= 0.635D-04 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.224D-04 |PRATT|= 0.360D-03 ANGLE= 94.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486849 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.816 0.000 0.000 -145.816 partial forces :FOR003: 3.ATOM 16.355 0.000 0.000 -16.355 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 -145.816 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.355 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 -145.816000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.355000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE426:426. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49718 *10**21 V / m**2 V20 TOT/SRF= 0.43057 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24859 0.00000 0.00000 -0.24859 0.00000 0.00000 0.00000 -0.24859 0.00000 0.00000 -0.24859 0.00000 0.00000 0.00000 0.49718 0.00000 0.00000 0.49718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75345 *10**21 V / m**2 V20 TOT/SRF= -4.11661 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37673 0.00000 0.00000 2.37673 0.00000 0.00000 0.00000 2.37673 0.00000 0.00000 2.37673 0.00000 0.00000 0.00000 -4.75345 0.00000 0.00000 -4.75345 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.416 0.000 0.000 -694.416 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.356 0.000 0.000 -16.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385683E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385683E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544585E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544585E-02 :DEN : DENSITY INTEGRALS = -5974.758116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07464 0.54075 -0.46611 v5,v5c,v5x -1.36826 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504065 -3.5504065 -3.5424284 -3.5424284 -3.5408608 :EIG00006: -3.5390510 -2.9737157 -2.9733481 -2.1787763 -2.1787239 :EIG00011: -2.1781896 -2.1780350 -2.1772543 -2.1772543 -2.1771222 :EIG00016: -2.1771222 -2.1761329 -2.1760955 -0.4963209 -0.3971164 :EIG00021: -0.0042615 0.0928699 0.1389701 0.1389701 0.1748354 :EIG00026: 0.2345969 0.2345969 0.2748039 0.2943164 0.3494851 :EIG00031: 0.3574058 0.3574058 0.3964341 0.4764359 0.5779848 :EIG00036: 0.5779848 0.6145987 0.7296674 0.7630708 0.8250443 :EIG00041: 0.8250443 0.8257983 0.9270717 1.0974799 1.1368287 :EIG00046: 1.1368287 1.1624648 1.2066362 1.2195376 1.2195376 :EIG00051: 1.3338695 1.3739596 1.5009921 1.5082242 1.5082242 :EIG00056: 1.6336719 1.6336719 1.6419690 1.7083174 1.7083174 :EIG00061: 1.7564448 1.7744800 1.8146222 1.9697822 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140752 0.207462 2.00000000 :BAN00026: 26 0.182024 0.245700 2.00000000 :BAN00027: 27 0.209286 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298528 2.00000000 :BAN00029: 29 0.223722 0.316672 2.00000000 :BAN00030: 30 0.232021 0.349486 1.95515984 :BAN00031: 31 0.288412 0.367062 1.88917682 :BAN00032: 32 0.288492 0.371092 1.86202133 :BAN00033: 33 0.323937 0.460610 0.18052607 :BAN00034: 34 0.324687 0.484721 0.11311594 :BAN00035: 35 0.404354 0.577985 0.00000000 :BAN00036: 36 0.404378 0.578115 0.00000000 :BAN00037: 37 0.614599 0.792993 0.00000000 :BAN00038: 38 0.626734 0.816529 0.00000000 :BAN00039: 39 0.691333 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155896 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3886 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.623592 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849612 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.769037 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619219 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.526540387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443750866 Ry :2S 001: 2S -59.370458719 Ry :2PP001: 2P* -51.072429737 Ry :2P 001: 2P -50.155027074 Ry :3S 001: 3S -6.037968236 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.605 0.000 0.000 548.605 :1S 002: 1S -860.283082189 Ry :2S 002: 2S -108.415013234 Ry :2PP002: 2P* -96.771625157 Ry :2P 002: 2P -94.084332964 Ry :3S 002: 3S -13.171749814 Ry :3PP002: 3P* -9.260696305 Ry :3P 002: 3P -8.891640393 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962071 0.000000 14883.123825 14889.085897 :RTO002: 2 39.159250 0.000000 34991.583218 35030.742468 :RTO003: 3 13.991871 0.000000 0.000000 13.991871 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488986 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192191 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486849 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001968 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000439 :DIS : CHARGE DISTANCE ( 0.0003093 for atom 1 spin 1) 0.0001833 :BIG check (qbig,qrms,qtot) 0.103D-03 0.151D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88606 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.586D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.182D+01 :INFO : Dynamic rescale 0.393D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 0.9998 Expected 0.0543 Next 0.0180 All 1.0000 :INFO : Bounds 0.502D-01 0.200D+00 0.556D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.929 RED 1.000 PRED 0.054 NEXT 0.018 :INFO : DMIXM and Projections 0.502D-01 0.180D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.642D-04 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.258D-03 |PRATT|= 0.360D-03 ANGLE= 86.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534221 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.811 0.000 0.000 -145.811 partial forces :FOR003: 3.ATOM 16.356 0.000 0.000 -16.356 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.811 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.356 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.811000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.356000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE427:427. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49578 *10**21 V / m**2 V20 TOT/SRF= 0.42936 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24789 0.00000 0.00000 -0.24789 0.00000 0.00000 0.00000 -0.24789 0.00000 0.00000 -0.24789 0.00000 0.00000 0.00000 0.49578 0.00000 0.00000 0.49578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75387 *10**21 V / m**2 V20 TOT/SRF= -4.11698 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37694 0.00000 0.00000 2.37694 0.00000 0.00000 0.00000 2.37694 0.00000 0.00000 2.37694 0.00000 0.00000 0.00000 -4.75387 0.00000 0.00000 -4.75387 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.587 0.000 0.000 -694.587 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.350 0.000 0.000 -16.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386061E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386061E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058469E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544970E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544970E-02 :DEN : DENSITY INTEGRALS = -5974.757720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54075 -0.46611 v5,v5c,v5x -1.36826 -0.60056 -0.76770 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504083 -3.5504083 -3.5424302 -3.5424302 -3.5408608 :EIG00006: -3.5390510 -2.9737106 -2.9733430 -2.1787789 -2.1787264 :EIG00011: -2.1781923 -2.1780377 -2.1772567 -2.1772567 -2.1771245 :EIG00016: -2.1771245 -2.1761352 -2.1760978 -0.4963206 -0.3971159 :EIG00021: -0.0042607 0.0928690 0.1389697 0.1389697 0.1748336 :EIG00026: 0.2345967 0.2345967 0.2748042 0.2943162 0.3494833 :EIG00031: 0.3574054 0.3574054 0.3964321 0.4764370 0.5779852 :EIG00036: 0.5779852 0.6145990 0.7296666 0.7630709 0.8250450 :EIG00041: 0.8250450 0.8257987 0.9270723 1.0974811 1.1368290 :EIG00046: 1.1368290 1.1624651 1.2066372 1.2195382 1.2195382 :EIG00051: 1.3338700 1.3739596 1.5009923 1.5082251 1.5082251 :EIG00056: 1.6336727 1.6336727 1.6419683 1.7083172 1.7083172 :EIG00061: 1.7564453 1.7744804 1.8146225 1.9697831 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140752 0.207462 2.00000000 :BAN00026: 26 0.182024 0.245699 2.00000000 :BAN00027: 27 0.209284 0.252013 2.00000000 :BAN00028: 28 0.217547 0.298528 2.00000000 :BAN00029: 29 0.223721 0.316672 2.00000000 :BAN00030: 30 0.232021 0.349484 1.95515651 :BAN00031: 31 0.288411 0.367062 1.88918524 :BAN00032: 32 0.288491 0.371091 1.86202374 :BAN00033: 33 0.323936 0.460611 0.18052071 :BAN00034: 34 0.324687 0.484721 0.11311379 :BAN00035: 35 0.404354 0.577985 0.00000000 :BAN00036: 36 0.404378 0.578115 0.00000000 :BAN00037: 37 0.614599 0.792993 0.00000000 :BAN00038: 38 0.626734 0.816529 0.00000000 :BAN00039: 39 0.691334 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.624060 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849607 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.768931 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130945 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526592943 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443758644 Ry :2S 001: 2S -59.370463071 Ry :2PP001: 2P* -51.072434546 Ry :2P 001: 2P -50.155031844 Ry :3S 001: 3S -6.037969404 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.714 0.000 0.000 548.714 :1S 002: 1S -860.283093481 Ry :2S 002: 2S -108.415022333 Ry :2PP002: 2P* -96.771634699 Ry :2P 002: 2P -94.084342448 Ry :3S 002: 3S -13.171752530 Ry :3PP002: 3P* -9.260698984 Ry :3P 002: 3P -8.891642958 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962077 0.000000 14883.124013 14889.086090 :RTO002: 2 39.159243 0.000000 34991.582761 35030.742004 :RTO003: 3 13.991834 0.000000 0.000000 13.991834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550966 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488939 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192168 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534221 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486844 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002964 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001910 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DIS : CHARGE DISTANCE ( 0.0002964 for atom 1 spin 1) 0.0001793 :BIG check (qbig,qrms,qtot) 0.988D-04 0.145D-03 0.179D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.588D+00 :INFO : Block 3 0.129D+01 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.9972 Expected 0.0180 Next 0.0091 All 0.9988 :INFO : Bounds 0.503D-01 0.200D+00 0.110D+02 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.973 RED 0.997 PRED 0.018 NEXT 0.009 :INFO : DMIXM and Projections 0.503D-01 0.911D-02 :DIRP : |BROYD|= 0.133D-04 |PRATT|= 0.647D-04 ANGLE= 94.5 DEGREES :DIRB : |BROYD|= 0.261D-04 |PRATT|= 0.360D-03 ANGLE= 90.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534240 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486842 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191606 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.873 0.000 0.000 -145.873 partial forces :FOR003: 3.ATOM 16.350 0.000 0.000 -16.350 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.873 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.350 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.350000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE428:428. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49567 *10**21 V / m**2 V20 TOT/SRF= 0.42926 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24784 0.00000 0.00000 -0.24784 0.00000 0.00000 0.00000 -0.24784 0.00000 0.00000 -0.24784 0.00000 0.00000 0.00000 0.49567 0.00000 0.00000 0.49567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75395 *10**21 V / m**2 V20 TOT/SRF= -4.11704 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37698 0.00000 0.00000 2.37698 0.00000 0.00000 0.00000 2.37698 0.00000 0.00000 2.37698 0.00000 0.00000 0.00000 -4.75395 0.00000 0.00000 -4.75395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.618 0.000 0.000 -694.618 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.349 0.000 0.000 -16.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386088E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386088E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545002E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545002E-02 :DEN : DENSITY INTEGRALS = -5974.757725 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54075 -0.46611 v5,v5c,v5x -1.36826 -0.60056 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504078 -3.5504078 -3.5424297 -3.5424297 -3.5408601 :EIG00006: -3.5390503 -2.9737099 -2.9733423 -2.1787792 -2.1787267 :EIG00011: -2.1781926 -2.1780380 -2.1772570 -2.1772570 -2.1771248 :EIG00016: -2.1771248 -2.1761354 -2.1760981 -0.4963207 -0.3971159 :EIG00021: -0.0042605 0.0928692 0.1389699 0.1389699 0.1748339 :EIG00026: 0.2345969 0.2345969 0.2748046 0.2943167 0.3494837 :EIG00031: 0.3574057 0.3574057 0.3964325 0.4764372 0.5779854 :EIG00036: 0.5779854 0.6145990 0.7296667 0.7630711 0.8250451 :EIG00041: 0.8250451 0.8257987 0.9270723 1.0974813 1.1368290 :EIG00046: 1.1368290 1.1624652 1.2066374 1.2195382 1.2195382 :EIG00051: 1.3338700 1.3739595 1.5009924 1.5082252 1.5082252 :EIG00056: 1.6336728 1.6336728 1.6419682 1.7083173 1.7083173 :EIG00061: 1.7564454 1.7744803 1.8146226 1.9697833 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140752 0.207463 2.00000000 :BAN00026: 26 0.182024 0.245699 2.00000000 :BAN00027: 27 0.209284 0.252013 2.00000000 :BAN00028: 28 0.217547 0.298528 2.00000000 :BAN00029: 29 0.223721 0.316672 2.00000000 :BAN00030: 30 0.232021 0.349484 1.95515673 :BAN00031: 31 0.288411 0.367062 1.88918476 :BAN00032: 32 0.288491 0.371092 1.86202370 :BAN00033: 33 0.323937 0.460611 0.18052072 :BAN00034: 34 0.324687 0.484722 0.11311409 :BAN00035: 35 0.404354 0.577985 0.00000000 :BAN00036: 36 0.404378 0.578115 0.00000000 :BAN00037: 37 0.614599 0.792993 0.00000000 :BAN00038: 38 0.626735 0.816529 0.00000000 :BAN00039: 39 0.691334 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155902 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.624101 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.768914 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130945 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526582988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443758020 Ry :2S 001: 2S -59.370462271 Ry :2PP001: 2P* -51.072433765 Ry :2P 001: 2P -50.155031061 Ry :3S 001: 3S -6.037968793 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.733 0.000 0.000 548.733 :1S 002: 1S -860.283094486 Ry :2S 002: 2S -108.415023147 Ry :2PP002: 2P* -96.771635551 Ry :2P 002: 2P -94.084343295 Ry :3S 002: 3S -13.171752826 Ry :3PP002: 3P* -9.260699278 Ry :3P 002: 3P -8.891643242 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962077 0.000000 14883.124008 14889.086085 :RTO002: 2 39.159246 0.000000 34991.582737 35030.741983 :RTO003: 3 13.991830 0.000000 0.000000 13.991830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550939 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488948 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192171 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534240 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486842 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191606 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002958 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001919 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000515 :DIS : CHARGE DISTANCE ( 0.0002958 for atom 1 spin 1) 0.0001797 :BIG check (qbig,qrms,qtot) 0.986D-04 0.145D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.589D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 1.0011 Expected 0.0091 Next 0.0082 All 1.0005 :INFO : Bounds 0.503D-01 0.200D+00 0.122D+02 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 1.001 PRED 0.009 NEXT 0.008 :INFO : DMIXM and Projections 0.503D-01 0.817D-02 :DIRP : |BROYD|= 0.814D-05 |PRATT|= 0.655D-04 ANGLE= 100.4 DEGREES :DIRB : |BROYD|= 0.173D-04 |PRATT|= 0.360D-03 ANGLE= 106.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534244 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554438 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191602 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279982 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.885 0.000 0.000 -145.885 partial forces :FOR003: 3.ATOM 16.349 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.885 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.349000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE429:429. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49565 *10**21 V / m**2 V20 TOT/SRF= 0.42924 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24782 0.00000 0.00000 -0.24782 0.00000 0.00000 0.00000 -0.24782 0.00000 0.00000 -0.24782 0.00000 0.00000 0.00000 0.49565 0.00000 0.00000 0.49565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75401 *10**21 V / m**2 V20 TOT/SRF= -4.11709 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37700 0.00000 0.00000 2.37700 0.00000 0.00000 0.00000 2.37700 0.00000 0.00000 2.37700 0.00000 0.00000 0.00000 -4.75401 0.00000 0.00000 -4.75401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.644 0.000 0.000 -694.644 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.348 0.000 0.000 -16.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386106E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386106E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058466E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545017E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545017E-02 :DEN : DENSITY INTEGRALS = -5974.757774 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60056 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504068 -3.5504068 -3.5424287 -3.5424287 -3.5408592 :EIG00006: -3.5390494 -2.9737096 -2.9733419 -2.1787793 -2.1787269 :EIG00011: -2.1781927 -2.1780381 -2.1772571 -2.1772571 -2.1771249 :EIG00016: -2.1771249 -2.1761355 -2.1760982 -0.4963208 -0.3971160 :EIG00021: -0.0042604 0.0928695 0.1389702 0.1389702 0.1748345 :EIG00026: 0.2345970 0.2345970 0.2748052 0.2943173 0.3494845 :EIG00031: 0.3574062 0.3574062 0.3964334 0.4764373 0.5779857 :EIG00036: 0.5779857 0.6145990 0.7296669 0.7630712 0.8250452 :EIG00041: 0.8250452 0.8257986 0.9270724 1.0974814 1.1368290 :EIG00046: 1.1368290 1.1624654 1.2066375 1.2195383 1.2195383 :EIG00051: 1.3338701 1.3739593 1.5009924 1.5082253 1.5082253 :EIG00056: 1.6336728 1.6336728 1.6419682 1.7083174 1.7083174 :EIG00061: 1.7564455 1.7744803 1.8146228 1.9697834 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140753 0.207463 2.00000000 :BAN00026: 26 0.182024 0.245700 2.00000000 :BAN00027: 27 0.209285 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298529 2.00000000 :BAN00029: 29 0.223722 0.316673 2.00000000 :BAN00030: 30 0.232022 0.349485 1.95515738 :BAN00031: 31 0.288412 0.367063 1.88918321 :BAN00032: 32 0.288492 0.371092 1.86202331 :BAN00033: 33 0.323937 0.460611 0.18052135 :BAN00034: 34 0.324688 0.484722 0.11311475 :BAN00035: 35 0.404355 0.577986 0.00000000 :BAN00036: 36 0.404379 0.578116 0.00000000 :BAN00037: 37 0.614599 0.792993 0.00000000 :BAN00038: 38 0.626735 0.816529 0.00000000 :BAN00039: 39 0.691334 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.624113 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.768903 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526563370 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443756440 Ry :2S 001: 2S -59.370460770 Ry :2PP001: 2P* -51.072432246 Ry :2P 001: 2P -50.155029544 Ry :3S 001: 3S -6.037967812 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.750 0.000 0.000 548.750 :1S 002: 1S -860.283094570 Ry :2S 002: 2S -108.415023221 Ry :2PP002: 2P* -96.771635625 Ry :2P 002: 2P -94.084343369 Ry :3S 002: 3S -13.171752943 Ry :3PP002: 3P* -9.260699396 Ry :3P 002: 3P -8.891643362 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962077 0.000000 14883.123984 14889.086061 :RTO002: 2 39.159251 0.000000 34991.582732 35030.741983 :RTO003: 3 13.991827 0.000000 0.000000 13.991827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550888 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488967 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534244 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554438 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191602 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002963 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000525 :DIS : CHARGE DISTANCE ( 0.0002963 for atom 1 spin 1) 0.0001810 :BIG check (qbig,qrms,qtot) 0.988D-04 0.146D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.466D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.233D+01 :INFO : Block 2 0.591D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.179D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 1.0022 Expected 0.0082 Next 0.0073 All 1.0015 :INFO : Bounds 0.502D-01 0.200D+00 0.137D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.062 RED 1.002 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.502D-01 0.730D-02 :DIRP : |BROYD|= 0.796D-05 |PRATT|= 0.663D-04 ANGLE= 95.1 DEGREES :DIRB : |BROYD|= 0.113D-04 |PRATT|= 0.360D-03 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486835 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191599 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.894 0.000 0.000 -145.894 partial forces :FOR003: 3.ATOM 16.348 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.894 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.348000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE430:430. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49563 *10**21 V / m**2 V20 TOT/SRF= 0.42922 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24781 0.00000 0.00000 -0.24781 0.00000 0.00000 0.00000 -0.24781 0.00000 0.00000 -0.24781 0.00000 0.00000 0.00000 0.49563 0.00000 0.00000 0.49563 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75401 *10**21 V / m**2 V20 TOT/SRF= -4.11709 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37701 0.00000 0.00000 2.37701 0.00000 0.00000 0.00000 2.37701 0.00000 0.00000 2.37701 0.00000 0.00000 0.00000 -4.75401 0.00000 0.00000 -4.75401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.645 0.000 0.000 -694.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.348 0.000 0.000 -16.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386123E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386123E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058459E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058459E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545037E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545037E-02 :DEN : DENSITY INTEGRALS = -5974.757790 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60056 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504068 -3.5504068 -3.5424287 -3.5424287 -3.5408592 :EIG00006: -3.5390494 -2.9737098 -2.9733421 -2.1787791 -2.1787267 :EIG00011: -2.1781925 -2.1780379 -2.1772569 -2.1772569 -2.1771247 :EIG00016: -2.1771247 -2.1761354 -2.1760980 -0.4963208 -0.3971160 :EIG00021: -0.0042603 0.0928696 0.1389703 0.1389703 0.1748346 :EIG00026: 0.2345971 0.2345971 0.2748052 0.2943173 0.3494846 :EIG00031: 0.3574062 0.3574062 0.3964334 0.4764374 0.5779857 :EIG00036: 0.5779857 0.6145990 0.7296669 0.7630713 0.8250452 :EIG00041: 0.8250452 0.8257987 0.9270724 1.0974814 1.1368290 :EIG00046: 1.1368290 1.1624654 1.2066375 1.2195383 1.2195383 :EIG00051: 1.3338701 1.3739594 1.5009925 1.5082253 1.5082253 :EIG00056: 1.6336728 1.6336728 1.6419682 1.7083174 1.7083174 :EIG00061: 1.7564455 1.7744803 1.8146229 1.9697834 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140753 0.207463 2.00000000 :BAN00026: 26 0.182024 0.245700 2.00000000 :BAN00027: 27 0.209285 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298529 2.00000000 :BAN00029: 29 0.223722 0.316673 2.00000000 :BAN00030: 30 0.232022 0.349485 1.95515741 :BAN00031: 31 0.288412 0.367063 1.88918311 :BAN00032: 32 0.288492 0.371092 1.86202330 :BAN00033: 33 0.323937 0.460611 0.18052143 :BAN00034: 34 0.324688 0.484722 0.11311476 :BAN00035: 35 0.404355 0.577986 0.00000000 :BAN00036: 36 0.404379 0.578116 0.00000000 :BAN00037: 37 0.614599 0.792994 0.00000000 :BAN00038: 38 0.626735 0.816529 0.00000000 :BAN00039: 39 0.691334 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.624104 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.768905 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000003 :SUM : SUM OF EIGENVALUES = -94.526558938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443756471 Ry :2S 001: 2S -59.370460766 Ry :2PP001: 2P* -51.072432246 Ry :2P 001: 2P -50.155029543 Ry :3S 001: 3S -6.037967793 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.751 0.000 0.000 548.751 :1S 002: 1S -860.283094027 Ry :2S 002: 2S -108.415022774 Ry :2PP002: 2P* -96.771635159 Ry :2P 002: 2P -94.084342905 Ry :3S 002: 3S -13.171752767 Ry :3PP002: 3P* -9.260699222 Ry :3P 002: 3P -8.891643192 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962077 0.000000 14883.123987 14889.086064 :RTO002: 2 39.159252 0.000000 34991.582695 35030.741947 :RTO003: 3 13.991828 0.000000 0.000000 13.991828 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504933 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192178 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486835 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191599 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002953 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001947 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DIS : CHARGE DISTANCE ( 0.0002953 for atom 1 spin 1) 0.0001809 :BIG check (qbig,qrms,qtot) 0.984D-04 0.146D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.236D+01 :INFO : Block 2 0.593D+00 :INFO : Block 3 0.123D+01 :INFO : Block 4 0.177D+01 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 0.9996 Expected 0.0073 Next 0.0073 All 0.9997 :INFO : Bounds 0.502D-01 0.200D+00 0.137D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.106 RED 1.000 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.502D-01 0.727D-02 :DIRP : |BROYD|= 0.543D-05 |PRATT|= 0.671D-04 ANGLE= 97.5 DEGREES :DIRB : |BROYD|= 0.765D-05 |PRATT|= 0.360D-03 ANGLE= 92.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554433 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486833 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279980 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.894 0.000 0.000 -145.894 partial forces :FOR003: 3.ATOM 16.348 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.894 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.348000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE431:431. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49562 *10**21 V / m**2 V20 TOT/SRF= 0.42922 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24781 0.00000 0.00000 -0.24781 0.00000 0.00000 0.00000 -0.24781 0.00000 0.00000 -0.24781 0.00000 0.00000 0.00000 0.49562 0.00000 0.00000 0.49562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75402 *10**21 V / m**2 V20 TOT/SRF= -4.11710 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37701 0.00000 0.00000 2.37701 0.00000 0.00000 0.00000 2.37701 0.00000 0.00000 2.37701 0.00000 0.00000 0.00000 -4.75402 0.00000 0.00000 -4.75402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.649 0.000 0.000 -694.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.348 0.000 0.000 -16.348 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386134E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386134E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058456E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058456E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545049E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545049E-02 :DEN : DENSITY INTEGRALS = -5974.757807 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60056 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504067 -3.5504067 -3.5424285 -3.5424285 -3.5408591 :EIG00006: -3.5390493 -2.9737099 -2.9733422 -2.1787791 -2.1787266 :EIG00011: -2.1781925 -2.1780379 -2.1772568 -2.1772568 -2.1771247 :EIG00016: -2.1771247 -2.1761353 -2.1760979 -0.4963208 -0.3971160 :EIG00021: -0.0042603 0.0928697 0.1389703 0.1389703 0.1748347 :EIG00026: 0.2345971 0.2345971 0.2748053 0.2943175 0.3494847 :EIG00031: 0.3574063 0.3574063 0.3964335 0.4764374 0.5779857 :EIG00036: 0.5779857 0.6145990 0.7296670 0.7630713 0.8250452 :EIG00041: 0.8250452 0.8257987 0.9270724 1.0974814 1.1368290 :EIG00046: 1.1368290 1.1624654 1.2066375 1.2195383 1.2195383 :EIG00051: 1.3338701 1.3739594 1.5009925 1.5082253 1.5082253 :EIG00056: 1.6336728 1.6336728 1.6419682 1.7083174 1.7083174 :EIG00061: 1.7564455 1.7744804 1.8146229 1.9697833 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140753 0.207463 2.00000000 :BAN00026: 26 0.182024 0.245700 2.00000000 :BAN00027: 27 0.209285 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298529 2.00000000 :BAN00029: 29 0.223722 0.316673 2.00000000 :BAN00030: 30 0.232022 0.349485 1.95515755 :BAN00031: 31 0.288412 0.367063 1.88918274 :BAN00032: 32 0.288492 0.371092 1.86202322 :BAN00033: 33 0.323937 0.460611 0.18052161 :BAN00034: 34 0.324688 0.484722 0.11311488 :BAN00035: 35 0.404355 0.577986 0.00000000 :BAN00036: 36 0.404379 0.578116 0.00000000 :BAN00037: 37 0.614599 0.792994 0.00000000 :BAN00038: 38 0.626735 0.816529 0.00000000 :BAN00039: 39 0.691334 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155893 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1566 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.624085 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849610 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.768903 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999991 :SUM : SUM OF EIGENVALUES = -94.526558312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443756224 Ry :2S 001: 2S -59.370460521 Ry :2PP001: 2P* -51.072431999 Ry :2P 001: 2P -50.155029297 Ry :3S 001: 3S -6.037967629 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.753 0.000 0.000 548.753 :1S 002: 1S -860.283093687 Ry :2S 002: 2S -108.415022498 Ry :2PP002: 2P* -96.771634869 Ry :2P 002: 2P -94.084342618 Ry :3S 002: 3S -13.171752676 Ry :3PP002: 3P* -9.260699133 Ry :3P 002: 3P -8.891643107 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962076 0.000000 14883.123985 14889.086061 :RTO002: 2 39.159252 0.000000 34991.582675 35030.741927 :RTO003: 3 13.991829 0.000000 0.000000 13.991829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550847 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488968 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192177 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99689 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554433 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486833 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001950 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0002969 for atom 1 spin 1) 0.0001816 :BIG check (qbig,qrms,qtot) 0.990D-04 0.147D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.115D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.466D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.595D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.176D+01 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 1.0026 Expected 0.0073 Next 0.0063 All 1.0009 :INFO : Bounds 0.502D-01 0.200D+00 0.159D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.151 RED 1.003 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.502D-01 0.627D-02 :DIRP : |BROYD|= 0.545D-05 |PRATT|= 0.680D-04 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.115D-04 |PRATT|= 0.360D-03 ANGLE= 71.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554423 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486832 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191595 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.896 0.000 0.000 -145.896 partial forces :FOR003: 3.ATOM 16.348 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.896 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.348 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.896000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.348000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE432:432. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49560 *10**21 V / m**2 V20 TOT/SRF= 0.42920 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24780 0.00000 0.00000 -0.24780 0.00000 0.00000 0.00000 -0.24780 0.00000 0.00000 -0.24780 0.00000 0.00000 0.00000 0.49560 0.00000 0.00000 0.49560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75399 *10**21 V / m**2 V20 TOT/SRF= -4.11708 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37700 0.00000 0.00000 2.37700 0.00000 0.00000 0.00000 2.37700 0.00000 0.00000 2.37700 0.00000 0.00000 0.00000 -4.75399 0.00000 0.00000 -4.75399 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.636 0.000 0.000 -694.636 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.349 0.000 0.000 -16.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058445E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058445E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545061E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545061E-02 :DEN : DENSITY INTEGRALS = -5974.757778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60056 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504073 -3.5504073 -3.5424292 -3.5424292 -3.5408597 :EIG00006: -3.5390499 -2.9737102 -2.9733425 -2.1787789 -2.1787265 :EIG00011: -2.1781923 -2.1780377 -2.1772567 -2.1772567 -2.1771245 :EIG00016: -2.1771245 -2.1761352 -2.1760978 -0.4963207 -0.3971159 :EIG00021: -0.0042604 0.0928694 0.1389701 0.1389701 0.1748342 :EIG00026: 0.2345970 0.2345970 0.2748049 0.2943170 0.3494842 :EIG00031: 0.3574060 0.3574060 0.3964330 0.4764373 0.5779856 :EIG00036: 0.5779856 0.6145990 0.7296669 0.7630712 0.8250452 :EIG00041: 0.8250452 0.8257987 0.9270725 1.0974814 1.1368291 :EIG00046: 1.1368291 1.1624653 1.2066375 1.2195383 1.2195383 :EIG00051: 1.3338701 1.3739595 1.5009925 1.5082253 1.5082253 :EIG00056: 1.6336729 1.6336729 1.6419682 1.7083174 1.7083174 :EIG00061: 1.7564455 1.7744804 1.8146228 1.9697833 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140752 0.207463 2.00000000 :BAN00026: 26 0.182024 0.245699 2.00000000 :BAN00027: 27 0.209285 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298529 2.00000000 :BAN00029: 29 0.223722 0.316672 2.00000000 :BAN00030: 30 0.232021 0.349485 1.95515707 :BAN00031: 31 0.288412 0.367062 1.88918384 :BAN00032: 32 0.288492 0.371092 1.86202353 :BAN00033: 33 0.323937 0.460611 0.18052116 :BAN00034: 34 0.324687 0.484722 0.11311440 :BAN00035: 35 0.404355 0.577986 0.00000000 :BAN00036: 36 0.404378 0.578116 0.00000000 :BAN00037: 37 0.614599 0.792994 0.00000000 :BAN00038: 38 0.626735 0.816529 0.00000000 :BAN00039: 39 0.691334 0.863255 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155900 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.624077 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.768912 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619217 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526567760 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443757351 Ry :2S 001: 2S -59.370461545 Ry :2PP001: 2P* -51.072433040 Ry :2P 001: 2P -50.155030336 Ry :3S 001: 3S -6.037968291 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.745 0.000 0.000 548.745 :1S 002: 1S -860.283093451 Ry :2S 002: 2S -108.415022302 Ry :2PP002: 2P* -96.771634666 Ry :2P 002: 2P -94.084342415 Ry :3S 002: 3S -13.171752548 Ry :3PP002: 3P* -9.260699005 Ry :3P 002: 3P -8.891642980 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962077 0.000000 14883.124006 14889.086083 :RTO002: 2 39.159249 0.000000 34991.582642 35030.741892 :RTO003: 3 13.991831 0.000000 0.000000 13.991831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550916 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488957 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192173 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554423 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486832 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191595 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002946 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0002946 for atom 1 spin 1) 0.0001805 :BIG check (qbig,qrms,qtot) 0.982D-04 0.146D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.243D+01 :INFO : Block 2 0.597D+00 :INFO : Block 3 0.120D+01 :INFO : Block 4 0.174D+01 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9972 Expected 0.0063 Next 0.0060 All 0.9983 :INFO : Bounds 0.502D-01 0.200D+00 0.168D+02 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.197 RED 0.997 PRED 0.006 NEXT 0.006 :INFO : DMIXM and Projections 0.502D-01 0.596D-02 :DIRP : |BROYD|= 0.112D-05 |PRATT|= 0.686D-04 ANGLE= 110.5 DEGREES :DIRB : |BROYD|= 0.404D-05 |PRATT|= 0.361D-03 ANGLE= 91.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534287 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486835 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191596 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279981 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.891 0.000 0.000 -145.891 partial forces :FOR003: 3.ATOM 16.349 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.891 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.891000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.349000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE433:433. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34422E+00 :EFG001: EFG = 0.49558 *10**21 V / m**2 V20 TOT/SRF= 0.42918 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24779 0.00000 0.00000 -0.24779 0.00000 0.00000 0.00000 -0.24779 0.00000 0.00000 -0.24779 0.00000 0.00000 0.00000 0.49558 0.00000 0.00000 0.49558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.75400 *10**21 V / m**2 V20 TOT/SRF= -4.11708 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37700 0.00000 0.00000 2.37700 0.00000 0.00000 0.00000 2.37700 0.00000 0.00000 2.37700 0.00000 0.00000 0.00000 -4.75400 0.00000 0.00000 -4.75400 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11059 *10**21 V / m**2 V20 TOT/SRF= -0.09577 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11059 0.00000 0.00000 -0.11059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.635 0.000 0.000 -694.635 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.349 0.000 0.000 -16.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058444E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058444E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545060E-02 :DEN : DENSITY INTEGRALS = -5974.757787 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54075 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07465 0.54075 -0.46611 v5,v5c,v5x -1.36825 -0.60056 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67819 -0.67543 v5,v5c,v5x 0.00276 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504072 -3.5504072 -3.5424291 -3.5424291 -3.5408596 :EIG00006: -3.5390498 -2.9737102 -2.9733425 -2.1787788 -2.1787264 :EIG00011: -2.1781922 -2.1780376 -2.1772566 -2.1772566 -2.1771244 :EIG00016: -2.1771244 -2.1761351 -2.1760977 -0.4963207 -0.3971159 :EIG00021: -0.0042604 0.0928695 0.1389701 0.1389701 0.1748343 :EIG00026: 0.2345970 0.2345970 0.2748050 0.2943171 0.3494842 :EIG00031: 0.3574060 0.3574060 0.3964330 0.4764373 0.5779856 :EIG00036: 0.5779856 0.6145990 0.7296669 0.7630712 0.8250452 :EIG00041: 0.8250452 0.8257987 0.9270724 1.0974813 1.1368291 :EIG00046: 1.1368291 1.1624653 1.2066374 1.2195383 1.2195383 :EIG00051: 1.3338701 1.3739595 1.5009924 1.5082253 1.5082253 :EIG00056: 1.6336728 1.6336728 1.6419682 1.7083174 1.7083174 :EIG00061: 1.7564455 1.7744804 1.8146228 1.9697833 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125098 0.178402 2.00000000 :BAN00025: 25 0.140752 0.207463 2.00000000 :BAN00026: 26 0.182024 0.245700 2.00000000 :BAN00027: 27 0.209285 0.252014 2.00000000 :BAN00028: 28 0.217548 0.298529 2.00000000 :BAN00029: 29 0.223722 0.316673 2.00000000 :BAN00030: 30 0.232021 0.349485 1.95515711 :BAN00031: 31 0.288412 0.367062 1.88918377 :BAN00032: 32 0.288492 0.371092 1.86202346 :BAN00033: 33 0.323937 0.460611 0.18052118 :BAN00034: 34 0.324688 0.484722 0.11311448 :BAN00035: 35 0.404355 0.577986 0.00000000 :BAN00036: 36 0.404379 0.578116 0.00000000 :BAN00037: 37 0.614599 0.792993 0.00000000 :BAN00038: 38 0.626735 0.816529 0.00000000 :BAN00039: 39 0.691334 0.863254 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155901 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2271 0.0302 2.1447 4.3349 0.0000 1.3559 1.2651 1.2176 2.3885 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1567 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.624103 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5593 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4606 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1241 1.6055 0.1385 0.0584 0.2461 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.768912 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619218 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1608 0.0644 0.1870 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130946 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000005 :SUM : SUM OF EIGENVALUES = -94.526561312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443757457 Ry :2S 001: 2S -59.370461558 Ry :2PP001: 2P* -51.072433066 Ry :2P 001: 2P -50.155030361 Ry :3S 001: 3S -6.037968205 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.745 0.000 0.000 548.745 :1S 002: 1S -860.283093266 Ry :2S 002: 2S -108.415022136 Ry :2PP002: 2P* -96.771634497 Ry :2P 002: 2P -94.084342247 Ry :3S 002: 3S -13.171752418 Ry :3PP002: 3P* -9.260698877 Ry :3P 002: 3P -8.891642852 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962077 0.000000 14883.124003 14889.086080 :RTO002: 2 39.159248 0.000000 34991.582642 35030.741889 :RTO003: 3 13.991831 0.000000 0.000000 13.991831 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504917 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550934 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192176 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99691 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534287 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486835 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191596 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002941 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001941 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0002941 for atom 1 spin 1) 0.0001804 :BIG check (qbig,qrms,qtot) 0.980D-04 0.145D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.114D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.465D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.127D+01 :INFO : Block 4 0.248D+01 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 0.9993 Expected 0.0060 Next 0.8168 All 0.9998 :INFO : Bounds 0.503D-01 0.200D+00 0.122D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 4.655 RED 0.999 PRED 0.006 NEXT 0.817 :INFO : DMIXM and Projections 0.503D-01 0.817D+00 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.760D-04 ANGLE= 64.8 DEGREES :DIRB : |BROYD|= 0.335D-02 |PRATT|= 0.362D-03 ANGLE= 60.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7542260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485247 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191354 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279979 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.890 0.000 0.000 -145.890 partial forces :FOR003: 3.ATOM 16.349 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.890 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.349 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.890000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.349000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE434:434. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.51367 *10**21 V / m**2 V20 TOT/SRF= 0.44486 -0.00886 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25684 0.00000 0.00000 -0.25684 0.00000 0.00000 0.00000 -0.25684 0.00000 0.00000 -0.25684 0.00000 0.00000 0.00000 0.51367 0.00000 0.00000 0.51367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.75320 *10**21 V / m**2 V20 TOT/SRF= -4.11639 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37660 0.00000 0.00000 2.37660 0.00000 0.00000 0.00000 2.37660 0.00000 0.00000 2.37660 0.00000 0.00000 0.00000 -4.75320 0.00000 0.00000 -4.75320 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51439E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.917 0.000 0.000 -694.917 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.276 0.000 0.000 -16.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384462E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057633E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057633E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544901E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544901E-02 :DEN : DENSITY INTEGRALS = -5974.753101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54088 -0.60069 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07474 0.54088 -0.46613 v5,v5c,v5x -1.36843 -0.60069 -0.76774 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00281 0.67827 -0.67546 v5,v5c,v5x 0.00281 0.67827 -0.67546 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504544 -3.5504544 -3.5424764 -3.5424764 -3.5409687 :EIG00006: -3.5391590 -2.9736908 -2.9733231 -2.1788285 -2.1787761 :EIG00011: -2.1782417 -2.1780871 -2.1773079 -2.1773079 -2.1771757 :EIG00016: -2.1771757 -2.1761865 -2.1761491 -0.4963223 -0.3971133 :EIG00021: -0.0042473 0.0928498 0.1389241 0.1389241 0.1747937 :EIG00026: 0.2345730 0.2345730 0.2747578 0.2942470 0.3494447 :EIG00031: 0.3573628 0.3573628 0.3963929 0.4764554 0.5779743 :EIG00036: 0.5779743 0.6146187 0.7296618 0.7630820 0.8250802 :EIG00041: 0.8250802 0.8258171 0.9271005 1.0975507 1.1368656 :EIG00046: 1.1368656 1.1625057 1.2066695 1.2195670 1.2195670 :EIG00051: 1.3339044 1.3739765 1.5010175 1.5082555 1.5082555 :EIG00056: 1.6337164 1.6337164 1.6419566 1.7083333 1.7083333 :EIG00061: 1.7564804 1.7744863 1.8146511 1.9698420 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125088 0.178407 2.00000000 :BAN00025: 25 0.140737 0.207434 2.00000000 :BAN00026: 26 0.182007 0.245664 2.00000000 :BAN00027: 27 0.209244 0.251963 2.00000000 :BAN00028: 28 0.217497 0.298455 2.00000000 :BAN00029: 29 0.223672 0.316627 2.00000000 :BAN00030: 30 0.232017 0.349445 1.95513551 :BAN00031: 31 0.288347 0.367021 1.88918656 :BAN00032: 32 0.288433 0.371051 1.86208375 :BAN00033: 33 0.323859 0.460593 0.18052803 :BAN00034: 34 0.324610 0.484723 0.11305281 :BAN00035: 35 0.404312 0.577974 0.00000000 :BAN00036: 36 0.404336 0.578104 0.00000000 :BAN00037: 37 0.614619 0.793023 0.00000000 :BAN00038: 38 0.626769 0.816537 0.00000000 :BAN00039: 39 0.691345 0.863268 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156496 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2277 0.0302 2.1447 4.3349 0.0000 1.3561 1.2650 1.2175 2.3891 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0973 0.4138 0.1356 6.1572 0.2691 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.603400 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849490 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0200 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2460 0.0101 0.2693 :VZZ002: EFG INSIDE SPHERE 2 = -4.769245 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619064 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1396 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1608 0.0644 0.1869 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130925 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529067468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5213971606 = 26.1623458382 sum_i Sigma_oo(i)*n(i)/2= 81.7978136655 *n/2= 81.8767200502 :EORB -0.640220712332 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443694599 Ry :2S 001: 2S -59.370457305 Ry :2PP001: 2P* -51.072420486 Ry :2P 001: 2P -50.155018530 Ry :3S 001: 3S -6.038036133 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.736 0.000 0.000 548.736 :1S 002: 1S -860.283178978 Ry :2S 002: 2S -108.415099044 Ry :2PP002: 2P* -96.771712888 Ry :2P 002: 2P -94.084420434 Ry :3S 002: 3S -13.171807526 Ry :3PP002: 3P* -9.260753354 Ry :3P 002: 3P -8.891696743 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962464 0.000000 14883.125925 14889.088389 :RTO002: 2 39.160305 0.000000 34991.583276 35030.743581 :RTO003: 3 13.991847 0.000000 0.000000 13.991847 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7498413 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556876 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487770 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7542260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485247 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191354 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004451 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002067 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000876 :DIS : CHARGE DISTANCE ( 0.0004451 for atom 1 spin 1) 0.0002465 :BIG check (qbig,qrms,qtot) 0.148D-03 0.204D-03 0.246D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88648 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.439D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.265D+01 :INFO : Block 2 0.574D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.229D+01 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.9202 Expected 0.8168 Next 0.8827 All 0.9410 :INFO : Bounds 0.534D-01 0.200D+00 0.113D+00 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.668 RED 0.920 PRED 0.817 NEXT 0.883 :INFO : DMIXM and Projections 0.534D-01 0.883D+00 :DIRP : |BROYD|= 0.440D-03 |PRATT|= 0.726D-04 ANGLE= 55.1 DEGREES :DIRB : |BROYD|= 0.114D-02 |PRATT|= 0.362D-03 ANGLE= 70.0 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7539362 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485855 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191370 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.280116 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.181 0.000 0.000 -146.181 partial forces :FOR003: 3.ATOM 16.276 0.000 0.000 -16.276 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 -146.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.276 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 -146.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.276000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE435:435. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34421E+00 :EFG001: EFG = 0.51188 *10**21 V / m**2 V20 TOT/SRF= 0.44330 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25594 0.00000 0.00000 -0.25594 0.00000 0.00000 0.00000 -0.25594 0.00000 0.00000 -0.25594 0.00000 0.00000 0.00000 0.51188 0.00000 0.00000 0.51188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75335 *10**21 V / m**2 V20 TOT/SRF= -4.11653 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37668 0.00000 0.00000 2.37668 0.00000 0.00000 0.00000 2.37668 0.00000 0.00000 2.37668 0.00000 0.00000 0.00000 -4.75335 0.00000 0.00000 -4.75335 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51436E+00 :EFG003: EFG = -0.11057 *10**21 V / m**2 V20 TOT/SRF= -0.09576 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 0.05529 0.00000 0.00000 0.05529 0.00000 0.00000 0.00000 -0.11057 0.00000 0.00000 -0.11057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.059 0.000 0.000 -695.059 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.291 0.000 0.000 -16.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385373E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385373E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4057934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545167E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545167E-02 :DEN : DENSITY INTEGRALS = -5974.756514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54084 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54084 -0.46612 v5,v5c,v5x -1.36834 -0.60062 -0.76772 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00279 0.67824 -0.67545 v5,v5c,v5x 0.00279 0.67824 -0.67545 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504092 -3.5504092 -3.5424310 -3.5424310 -3.5409242 :EIG00006: -3.5391145 -2.9736974 -2.9733297 -2.1788045 -2.1787521 :EIG00011: -2.1782178 -2.1780632 -2.1772830 -2.1772830 -2.1771508 :EIG00016: -2.1771508 -2.1761615 -2.1761241 -0.4963210 -0.3971136 :EIG00021: -0.0042482 0.0928708 0.1389466 0.1389466 0.1748312 :EIG00026: 0.2345857 0.2345857 0.2747802 0.2942778 0.3494865 :EIG00031: 0.3573863 0.3573863 0.3964361 0.4764531 0.5779834 :EIG00036: 0.5779834 0.6146120 0.7296730 0.7630787 0.8250710 :EIG00041: 0.8250710 0.8258069 0.9270915 1.0975266 1.1368516 :EIG00046: 1.1368516 1.1624923 1.2066609 1.2195579 1.2195579 :EIG00051: 1.3338938 1.3739686 1.5010124 1.5082481 1.5082481 :EIG00056: 1.6337012 1.6337012 1.6419605 1.7083300 1.7083300 :EIG00061: 1.7564664 1.7744807 1.8146477 1.9698221 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125101 0.178408 2.00000000 :BAN00025: 25 0.140746 0.207452 2.00000000 :BAN00026: 26 0.182020 0.245682 2.00000000 :BAN00027: 27 0.209278 0.251999 2.00000000 :BAN00028: 28 0.217526 0.298489 2.00000000 :BAN00029: 29 0.223697 0.316649 2.00000000 :BAN00030: 30 0.232024 0.349487 1.95517952 :BAN00031: 31 0.288384 0.367043 1.88908789 :BAN00032: 32 0.288470 0.371073 1.86204852 :BAN00033: 33 0.323899 0.460608 0.18058817 :BAN00034: 34 0.324650 0.484730 0.11309589 :BAN00035: 35 0.404342 0.577983 0.00000000 :BAN00036: 36 0.404366 0.578113 0.00000000 :BAN00037: 37 0.614612 0.793014 0.00000000 :BAN00038: 38 0.626759 0.816539 0.00000000 :BAN00039: 39 0.691344 0.863264 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84242 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156109 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3556 1.2643 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.531314 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849626 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6055 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780055 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619151 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130972 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527228086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5412131234 = 26.164809885 sum_i Sigma_oo(i)*n(i)/2= 81.8138561399 *n/2= 81.8689451377 :EORB -0.636164928104 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443680678 Ry :2S 001: 2S -59.370423718 Ry :2PP001: 2P* -51.072389499 Ry :2P 001: 2P -50.154987313 Ry :3S 001: 3S -6.037990016 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.893 0.000 0.000 548.893 :1S 002: 1S -860.283135222 Ry :2S 002: 2S -108.415060068 Ry :2PP002: 2P* -96.771673073 Ry :2P 002: 2P -94.084380733 Ry :3S 002: 3S -13.171780919 Ry :3PP002: 3P* -9.260727043 Ry :3P 002: 3P -8.891670740 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962743 0.000000 14883.124820 14889.087564 :RTO002: 2 39.159534 0.000000 34991.582809 35030.742343 :RTO003: 3 13.991827 0.000000 0.000000 13.991827 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489129 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7539362 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8485855 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191370 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0002876 for atom 2 spin 1) 0.0001627 :BIG check (qbig,qrms,qtot) 0.959D-04 0.137D-03 0.163D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88624 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.297D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.261D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.221D+01 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 0.8687 Expected 0.8827 Next 0.7821 All 0.6936 :INFO : Bounds 0.770D-01 0.200D+00 0.128D+00 0.770D-01 :DIRM : MEMORY 8/8 RESCALE 4.558 RED 0.869 PRED 0.883 NEXT 0.782 :INFO : DMIXM and Projections 0.770D-01 0.782D+00 :DIRP : |BROYD|= 0.325D-03 |PRATT|= 0.105D-03 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.108D-02 |PRATT|= 0.362D-03 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7536853 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486525 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191498 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275658 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.166 0.000 0.000 -146.166 partial forces :FOR003: 3.ATOM 16.291 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.166 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.291 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.166000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE436:436. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34420E+00 :EFG001: EFG = 0.50801 *10**21 V / m**2 V20 TOT/SRF= 0.43995 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25401 0.00000 0.00000 -0.25401 0.00000 0.00000 0.00000 -0.25401 0.00000 0.00000 -0.25401 0.00000 0.00000 0.00000 0.50801 0.00000 0.00000 0.50801 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75315 *10**21 V / m**2 V20 TOT/SRF= -4.11635 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37658 0.00000 0.00000 2.37658 0.00000 0.00000 0.00000 2.37658 0.00000 0.00000 2.37658 0.00000 0.00000 0.00000 -4.75315 0.00000 0.00000 -4.75315 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11056 *10**21 V / m**2 V20 TOT/SRF= -0.09575 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 0.05528 0.00000 0.00000 0.05528 0.00000 0.00000 0.00000 -0.11056 0.00000 0.00000 -0.11056 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.084 0.000 0.000 -695.084 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386034E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386034E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058195E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058195E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545109E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545109E-02 :DEN : DENSITY INTEGRALS = -5974.757493 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60060 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54081 -0.46612 v5,v5c,v5x -1.36831 -0.60060 -0.76771 :VZERY:v0,v0c,v0x -0.68825 0.00000 -0.68825 v5,v5c,v5x -0.68825 0.00000 -0.68825 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504151 -3.5504151 -3.5424370 -3.5424370 -3.5409181 :EIG00006: -3.5391084 -2.9736977 -2.9733300 -2.1787786 -2.1787261 :EIG00011: -2.1781918 -2.1780372 -2.1772567 -2.1772567 -2.1771245 :EIG00016: -2.1771245 -2.1761352 -2.1760978 -0.4963211 -0.3971125 :EIG00021: -0.0042543 0.0928657 0.1389472 0.1389472 0.1748261 :EIG00026: 0.2345852 0.2345852 0.2747787 0.2942785 0.3494798 :EIG00031: 0.3573849 0.3573849 0.3964293 0.4764486 0.5779818 :EIG00036: 0.5779818 0.6146062 0.7296666 0.7630703 0.8250602 :EIG00041: 0.8250602 0.8257990 0.9270823 1.0975101 1.1368399 :EIG00046: 1.1368399 1.1624791 1.2066536 1.2195501 1.2195501 :EIG00051: 1.3338845 1.3739634 1.5010040 1.5082402 1.5082402 :EIG00056: 1.6336886 1.6336886 1.6419564 1.7083200 1.7083200 :EIG00061: 1.7564546 1.7744747 1.8146361 1.9698080 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125096 0.178404 2.00000000 :BAN00025: 25 0.140743 0.207451 2.00000000 :BAN00026: 26 0.182018 0.245682 2.00000000 :BAN00027: 27 0.209273 0.251996 2.00000000 :BAN00028: 28 0.217524 0.298491 2.00000000 :BAN00029: 29 0.223695 0.316648 2.00000000 :BAN00030: 30 0.232019 0.349481 1.95517065 :BAN00031: 31 0.288383 0.367042 1.88910628 :BAN00032: 32 0.288468 0.371072 1.86204129 :BAN00033: 33 0.323901 0.460604 0.18056935 :BAN00034: 34 0.324651 0.484726 0.11309517 :BAN00035: 35 0.404338 0.577982 0.00000000 :BAN00036: 36 0.404362 0.578112 0.00000000 :BAN00037: 37 0.614606 0.793005 0.00000000 :BAN00038: 38 0.626749 0.816532 0.00000000 :BAN00039: 39 0.691337 0.863256 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43077 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3556 1.2643 1.2160 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.535283 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849602 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6055 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.779893 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619174 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130973 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526788328 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5412131234 = 26.164809885 sum_i Sigma_oo(i)*n(i)/2= 81.8138561399 *n/2= 81.8689451377 :EORB -0.636164928104 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443725560 Ry :2S 001: 2S -59.370450056 Ry :2PP001: 2P* -51.072418478 Ry :2P 001: 2P -50.155016054 Ry :3S 001: 3S -6.037992263 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.947 0.000 0.000 548.947 :1S 002: 1S -860.283095139 Ry :2S 002: 2S -108.415023853 Ry :2PP002: 2P* -96.771636233 Ry :2P 002: 2P -94.084343979 Ry :3S 002: 3S -13.171752981 Ry :3PP002: 3P* -9.260699339 Ry :3P 002: 3P -8.891643255 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962719 0.000000 14883.124323 14889.087043 :RTO002: 2 39.159023 0.000000 34991.582645 35030.741668 :RTO003: 3 13.991796 0.000000 0.000000 13.991796 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552689 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7536853 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486525 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191498 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001922 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000244 :DIS : CHARGE DISTANCE ( 0.0002137 for atom 2 spin 1) 0.0001434 :BIG check (qbig,qrms,qtot) 0.712D-04 0.118D-03 0.143D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88611 DISTAN 0.892D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.238D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.256D+01 :INFO : Block 2 0.590D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 0.8263 Expected 0.7821 Next 0.7759 All 0.8045 :INFO : Bounds 0.957D-01 0.200D+00 0.129D+00 0.957D-01 :DIRM : MEMORY 8/8 RESCALE 4.433 RED 0.826 PRED 0.782 NEXT 0.776 :INFO : DMIXM and Projections 0.957D-01 0.776D+00 :DIRP : |BROYD|= 0.516D-03 |PRATT|= 0.108D-03 ANGLE= 47.1 DEGREES :DIRB : |BROYD|= 0.175D-02 |PRATT|= 0.361D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554057 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487658 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191734 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275648 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.137 0.000 0.000 -146.137 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.137 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.137000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE437:437. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.50414 *10**21 V / m**2 V20 TOT/SRF= 0.43659 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25207 0.00000 0.00000 -0.25207 0.00000 0.00000 0.00000 -0.25207 0.00000 0.00000 -0.25207 0.00000 0.00000 0.00000 0.50414 0.00000 0.00000 0.50414 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75263 *10**21 V / m**2 V20 TOT/SRF= -4.11590 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37632 0.00000 0.00000 2.37632 0.00000 0.00000 0.00000 2.37632 0.00000 0.00000 2.37632 0.00000 0.00000 0.00000 -4.75263 0.00000 0.00000 -4.75263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51431E+00 :EFG003: EFG = -0.11053 *10**21 V / m**2 V20 TOT/SRF= -0.09572 -0.00673 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 0.05527 0.00000 0.00000 0.05527 0.00000 0.00000 0.00000 -0.11053 0.00000 0.00000 -0.11053 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.361 0.000 0.000 -695.361 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.299 0.000 0.000 -16.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387360E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387360E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545005E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545005E-02 :DEN : DENSITY INTEGRALS = -5974.758850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60059 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54079 -0.46611 v5,v5c,v5x -1.36827 -0.60059 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67819 -0.67543 v5,v5c,v5x 0.00275 0.67819 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504324 -3.5504324 -3.5424543 -3.5424543 -3.5409260 :EIG00006: -3.5391162 -2.9736905 -2.9733228 -2.1787351 -2.1786826 :EIG00011: -2.1781483 -2.1779937 -2.1772127 -2.1772127 -2.1770805 :EIG00016: -2.1770805 -2.1760913 -2.1760539 -0.4963233 -0.3971107 :EIG00021: -0.0042644 0.0928509 0.1389384 0.1389384 0.1748086 :EIG00026: 0.2345786 0.2345786 0.2747668 0.2942659 0.3494614 :EIG00031: 0.3573738 0.3573738 0.3964108 0.4764438 0.5779774 :EIG00036: 0.5779774 0.6145970 0.7296522 0.7630544 0.8250447 :EIG00041: 0.8250447 0.8257846 0.9270689 1.0974915 1.1368219 :EIG00046: 1.1368219 1.1624600 1.2066460 1.2195395 1.2195395 :EIG00051: 1.3338727 1.3739544 1.5009914 1.5082306 1.5082306 :EIG00056: 1.6336711 1.6336711 1.6419422 1.7083013 1.7083013 :EIG00061: 1.7564367 1.7744612 1.8146188 1.9697917 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125083 0.178396 2.00000000 :BAN00025: 25 0.140735 0.207442 2.00000000 :BAN00026: 26 0.182008 0.245676 2.00000000 :BAN00027: 27 0.209257 0.251981 2.00000000 :BAN00028: 28 0.217510 0.298479 2.00000000 :BAN00029: 29 0.223681 0.316637 2.00000000 :BAN00030: 30 0.232008 0.349462 1.95515806 :BAN00031: 31 0.288369 0.367031 1.88915052 :BAN00032: 32 0.288453 0.371061 1.86205259 :BAN00033: 33 0.323890 0.460595 0.18054862 :BAN00034: 34 0.324641 0.484720 0.11309022 :BAN00035: 35 0.404323 0.577977 0.00000000 :BAN00036: 36 0.404347 0.578108 0.00000000 :BAN00037: 37 0.614597 0.792991 0.00000000 :BAN00038: 38 0.626736 0.816520 0.00000000 :BAN00039: 39 0.691324 0.863241 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43075 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156117 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3555 1.2644 1.2160 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.538467 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849530 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.779596 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619189 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130972 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526327684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5412131234 = 26.164809885 sum_i Sigma_oo(i)*n(i)/2= 81.8138561399 *n/2= 81.8689451377 :EORB -0.636164928104 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443792446 Ry :2S 001: 2S -59.370491493 Ry :2PP001: 2P* -51.072463433 Ry :2P 001: 2P -50.155060693 Ry :3S 001: 3S -6.038006412 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.156 0.000 0.000 549.156 :1S 002: 1S -860.283031779 Ry :2S 002: 2S -108.414966400 Ry :2PP002: 2P* -96.771577873 Ry :2P 002: 2P -94.084285742 Ry :3S 002: 3S -13.171706479 Ry :3PP002: 3P* -9.260653185 Ry :3P 002: 3P -8.891597405 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962788 0.000000 14883.123395 14889.086183 :RTO002: 2 39.158172 0.000000 34991.582457 35030.740629 :RTO003: 3 13.991714 0.000000 0.000000 13.991714 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553094 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488170 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191893 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554057 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487658 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191734 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002245 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000632 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0002245 for atom 1 spin 1) 0.0001038 :BIG check (qbig,qrms,qtot) 0.748D-04 0.957D-04 0.104D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88593 DISTAN 0.610D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.170D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.251D+01 :INFO : Block 2 0.592D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.211D+01 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.7008 Expected 0.7759 Next 0.3848 All 0.7145 :INFO : Bounds 0.134D+00 0.200D+00 0.260D+00 0.134D+00 :DIRM : MEMORY 8/8 RESCALE 4.334 RED 0.701 PRED 0.776 NEXT 0.385 :INFO : DMIXM and Projections 0.134D+00 0.385D+00 :DIRP : |BROYD|= 0.379D-03 |PRATT|= 0.101D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.360D-03 ANGLE= 19.4 DEGREES MSEC1 MIXING SCHEME WITH 0.134 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532729 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553812 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487994 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191830 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.205 0.000 0.000 -146.205 partial forces :FOR003: 3.ATOM 16.299 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.205 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.205000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.299000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE438:438. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50882 *10**21 V / m**2 V20 TOT/SRF= 0.44065 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25441 0.00000 0.00000 -0.25441 0.00000 0.00000 0.00000 -0.25441 0.00000 0.00000 -0.25441 0.00000 0.00000 0.00000 0.50882 0.00000 0.00000 0.50882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75234 *10**21 V / m**2 V20 TOT/SRF= -4.11564 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37617 0.00000 0.00000 2.37617 0.00000 0.00000 0.00000 2.37617 0.00000 0.00000 2.37617 0.00000 0.00000 0.00000 -4.75234 0.00000 0.00000 -4.75234 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.898 0.000 0.000 -695.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.264 0.000 0.000 -16.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388906E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388906E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545200E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545200E-02 :DEN : DENSITY INTEGRALS = -5974.760146 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36828 -0.60062 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67818 -0.67543 v5,v5c,v5x 0.00275 0.67818 -0.67543 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504131 -3.5504131 -3.5424347 -3.5424347 -3.5409324 :EIG00006: -3.5391227 -2.9736752 -2.9733075 -2.1787330 -2.1786806 :EIG00011: -2.1781461 -2.1779915 -2.1772105 -2.1772105 -2.1770784 :EIG00016: -2.1770784 -2.1760893 -2.1760519 -0.4963296 -0.3971123 :EIG00021: -0.0042647 0.0928498 0.1389319 0.1389319 0.1748134 :EIG00026: 0.2345741 0.2345741 0.2747634 0.2942572 0.3494761 :EIG00031: 0.3573719 0.3573719 0.3964269 0.4764496 0.5779826 :EIG00036: 0.5779826 0.6145944 0.7296535 0.7630511 0.8250467 :EIG00041: 0.8250467 0.8257770 0.9270710 1.0975031 1.1368191 :EIG00046: 1.1368191 1.1624614 1.2066522 1.2195418 1.2195418 :EIG00051: 1.3338775 1.3739489 1.5009927 1.5082359 1.5082359 :EIG00056: 1.6336733 1.6336733 1.6419264 1.7082967 1.7082967 :EIG00061: 1.7564349 1.7744510 1.8146252 1.9698012 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178393 2.00000000 :BAN00025: 25 0.140731 0.207444 2.00000000 :BAN00026: 26 0.182006 0.245670 2.00000000 :BAN00027: 27 0.209259 0.251983 2.00000000 :BAN00028: 28 0.217506 0.298472 2.00000000 :BAN00029: 29 0.223671 0.316633 2.00000000 :BAN00030: 30 0.232002 0.349477 1.95518402 :BAN00031: 31 0.288366 0.367028 1.88907500 :BAN00032: 32 0.288454 0.371057 1.86205699 :BAN00033: 33 0.323889 0.460599 0.18058388 :BAN00034: 34 0.324640 0.484725 0.11310011 :BAN00035: 35 0.404328 0.577983 0.00000000 :BAN00036: 36 0.404352 0.578113 0.00000000 :BAN00037: 37 0.614594 0.792993 0.00000000 :BAN00038: 38 0.626742 0.816519 0.00000000 :BAN00039: 39 0.691328 0.863236 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156120 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3556 1.2643 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.530824 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.779579 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619178 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130975 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526144915 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5412131234 = 26.164809885 sum_i Sigma_oo(i)*n(i)/2= 81.8138561399 *n/2= 81.8689451377 :EORB -0.636164928104 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443726850 Ry :2S 001: 2S -59.370434394 Ry :2PP001: 2P* -51.072404574 Ry :2P 001: 2P -50.155002004 Ry :3S 001: 3S -6.037992903 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.450 0.000 0.000 549.450 :1S 002: 1S -860.283041102 Ry :2S 002: 2S -108.414974260 Ry :2PP002: 2P* -96.771586161 Ry :2P 002: 2P -94.084293972 Ry :3S 002: 3S -13.171704673 Ry :3PP002: 3P* -9.260651290 Ry :3P 002: 3P -8.891595320 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963017 0.000000 14883.122207 14889.085223 :RTO002: 2 39.158081 0.000000 34991.582683 35030.740764 :RTO003: 3 13.991645 0.000000 0.000000 13.991645 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503067 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488068 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191777 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532729 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553812 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487994 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191830 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000495 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000157 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0000495 for atom 1 spin 1) 0.0000303 :BIG check (qbig,qrms,qtot) 0.165D-04 0.237D-04 0.303D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88585 DISTAN 0.343D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.538D-03 % :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Block 1 0.237D+01 :INFO : Block 2 0.606D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.169D+01 :INFO : Dynamic rescale 0.403D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 0.4562 Expected 0.3848 Next 0.6765 All 0.3384 :INFO : Bounds 0.268D+00 0.200D+00 0.148D+00 0.148D+00 :DIRM : MEMORY 8/8 RESCALE 4.035 RED 0.456 PRED 0.385 NEXT 0.677 :INFO : DMIXM and Projections 0.148D+00 0.677D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.584D-04 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.134D-03 ANGLE= 35.9 DEGREES MSEC1 MIXING SCHEME WITH 0.148 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488019 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191825 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275651 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.448 0.000 0.000 -146.448 partial forces :FOR003: 3.ATOM 16.264 0.000 0.000 -16.264 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.448 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.264 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.448000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.264000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE439:439. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51063 *10**21 V / m**2 V20 TOT/SRF= 0.44222 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25531 0.00000 0.00000 -0.25531 0.00000 0.00000 0.00000 -0.25531 0.00000 0.00000 -0.25531 0.00000 0.00000 0.00000 0.51063 0.00000 0.00000 0.51063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.75188 *10**21 V / m**2 V20 TOT/SRF= -4.11525 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37594 0.00000 0.00000 2.37594 0.00000 0.00000 0.00000 2.37594 0.00000 0.00000 2.37594 0.00000 0.00000 0.00000 -4.75188 0.00000 0.00000 -4.75188 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.646 0.000 0.000 -695.646 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.271 0.000 0.000 -16.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545268E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545268E-02 :DEN : DENSITY INTEGRALS = -5974.760516 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36828 -0.60062 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67819 -0.67544 v5,v5c,v5x 0.00275 0.67819 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504060 -3.5504060 -3.5424276 -3.5424276 -3.5409357 :EIG00006: -3.5391260 -2.9736790 -2.9733113 -2.1787320 -2.1786796 :EIG00011: -2.1781451 -2.1779905 -2.1772099 -2.1772099 -2.1770777 :EIG00016: -2.1770777 -2.1760888 -2.1760514 -0.4963275 -0.3971099 :EIG00021: -0.0042636 0.0928537 0.1389327 0.1389327 0.1748190 :EIG00026: 0.2345757 0.2345757 0.2747623 0.2942555 0.3494833 :EIG00031: 0.3573730 0.3573730 0.3964342 0.4764512 0.5779847 :EIG00036: 0.5779847 0.6145962 0.7296577 0.7630516 0.8250488 :EIG00041: 0.8250488 0.8257775 0.9270731 1.0975052 1.1368209 :EIG00046: 1.1368209 1.1624624 1.2066535 1.2195439 1.2195439 :EIG00051: 1.3338802 1.3739506 1.5009954 1.5082381 1.5082381 :EIG00056: 1.6336754 1.6336754 1.6419277 1.7082982 1.7082982 :EIG00061: 1.7564355 1.7744515 1.8146285 1.9698033 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125083 0.178396 2.00000000 :BAN00025: 25 0.140733 0.207445 2.00000000 :BAN00026: 26 0.182009 0.245672 2.00000000 :BAN00027: 27 0.209263 0.251987 2.00000000 :BAN00028: 28 0.217507 0.298471 2.00000000 :BAN00029: 29 0.223671 0.316632 2.00000000 :BAN00030: 30 0.232003 0.349484 1.95519482 :BAN00031: 31 0.288368 0.367029 1.88904366 :BAN00032: 32 0.288456 0.371058 1.86205416 :BAN00033: 33 0.323889 0.460601 0.18060347 :BAN00034: 34 0.324640 0.484728 0.11310389 :BAN00035: 35 0.404330 0.577985 0.00000000 :BAN00036: 36 0.404354 0.578115 0.00000000 :BAN00037: 37 0.614596 0.792995 0.00000000 :BAN00038: 38 0.626744 0.816522 0.00000000 :BAN00039: 39 0.691330 0.863238 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3556 1.2643 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.527731 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849518 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.779725 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130975 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526044234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5412131234 = 26.164809885 sum_i Sigma_oo(i)*n(i)/2= 81.8138561399 *n/2= 81.8689451377 :EORB -0.636164928104 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443711189 Ry :2S 001: 2S -59.370421299 Ry :2PP001: 2P* -51.072391019 Ry :2P 001: 2P -50.154988492 Ry :3S 001: 3S -6.037988828 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.294 0.000 0.000 549.294 :1S 002: 1S -860.283042862 Ry :2S 002: 2S -108.414975847 Ry :2PP002: 2P* -96.771587813 Ry :2P 002: 2P -94.084295615 Ry :3S 002: 3S -13.171704146 Ry :3PP002: 3P* -9.260650714 Ry :3P 002: 3P -8.891594689 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963046 0.000000 14883.122202 14889.085248 :RTO002: 2 39.158055 0.000000 34991.582747 35030.740802 :RTO003: 3 13.991675 0.000000 0.000000 13.991675 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503131 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488051 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488019 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191825 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000430 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000112 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000169 :DIS : CHARGE DISTANCE ( 0.0000430 for atom 1 spin 1) 0.0000237 :BIG check (qbig,qrms,qtot) 0.143D-04 0.194D-04 0.237D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.232D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.450D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.616D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.150D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 0.7610 Expected 0.6765 Next 0.2806 All 0.8111 :INFO : Bounds 0.182D+00 0.200D+00 0.356D+00 0.182D+00 :DIRM : MEMORY 8/8 RESCALE 3.861 RED 0.761 PRED 0.677 NEXT 0.281 :INFO : DMIXM and Projections 0.182D+00 0.281D+00 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.466D-04 ANGLE= 16.4 DEGREES :DIRB : |BROYD|= 0.271D-03 |PRATT|= 0.133D-03 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.182 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488016 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191804 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275650 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.352 0.000 0.000 -146.352 partial forces :FOR003: 3.ATOM 16.271 0.000 0.000 -16.271 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.352 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.271 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.352000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.271000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE440:440. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51106 *10**21 V / m**2 V20 TOT/SRF= 0.44259 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25553 0.00000 0.00000 -0.25553 0.00000 0.00000 0.00000 -0.25553 0.00000 0.00000 -0.25553 0.00000 0.00000 0.00000 0.51106 0.00000 0.00000 0.51106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75102 *10**21 V / m**2 V20 TOT/SRF= -4.11450 0.00369 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37551 0.00000 0.00000 2.37551 0.00000 0.00000 0.00000 2.37551 0.00000 0.00000 2.37551 0.00000 0.00000 0.00000 -4.75102 0.00000 0.00000 -4.75102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.020 0.000 0.000 -695.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.298 0.000 0.000 -16.298 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389432E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389432E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545292E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545292E-02 :DEN : DENSITY INTEGRALS = -5974.760513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46611 v5,v5c,v5x -1.36829 -0.60062 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504075 -3.5504075 -3.5424291 -3.5424291 -3.5409435 :EIG00006: -3.5391337 -2.9736894 -2.9733218 -2.1787275 -2.1786751 :EIG00011: -2.1781405 -2.1779859 -2.1772060 -2.1772060 -2.1770738 :EIG00016: -2.1770738 -2.1760851 -2.1760477 -0.4963219 -0.3971050 :EIG00021: -0.0042627 0.0928572 0.1389339 0.1389339 0.1748214 :EIG00026: 0.2345784 0.2345784 0.2747585 0.2942520 0.3494838 :EIG00031: 0.3573723 0.3573723 0.3964344 0.4764511 0.5779849 :EIG00036: 0.5779849 0.6146000 0.7296619 0.7630520 0.8250504 :EIG00041: 0.8250504 0.8257804 0.9270750 1.0975040 1.1368241 :EIG00046: 1.1368241 1.1624624 1.2066529 1.2195463 1.2195463 :EIG00051: 1.3338824 1.3739555 1.5009984 1.5082391 1.5082391 :EIG00056: 1.6336775 1.6336775 1.6419342 1.7083006 1.7083006 :EIG00061: 1.7564361 1.7744556 1.8146298 1.9698027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178400 2.00000000 :BAN00025: 25 0.140735 0.207443 2.00000000 :BAN00026: 26 0.182011 0.245674 2.00000000 :BAN00027: 27 0.209265 0.251988 2.00000000 :BAN00028: 28 0.217506 0.298468 2.00000000 :BAN00029: 29 0.223672 0.316630 2.00000000 :BAN00030: 30 0.232006 0.349485 1.95519741 :BAN00031: 31 0.288366 0.367029 1.88903414 :BAN00032: 32 0.288455 0.371059 1.86205175 :BAN00033: 33 0.323886 0.460600 0.18061469 :BAN00034: 34 0.324637 0.484728 0.11310201 :BAN00035: 35 0.404328 0.577985 0.00000000 :BAN00036: 36 0.404352 0.578115 0.00000000 :BAN00037: 37 0.614600 0.792997 0.00000000 :BAN00038: 38 0.626745 0.816526 0.00000000 :BAN00039: 39 0.691331 0.863242 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156147 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3556 1.2643 1.2159 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1894 :VZZ001: EFG INSIDE SPHERE 1 = 0.525867 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849505 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6054 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.780002 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619177 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130974 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526005333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5412131234 = 26.164809885 sum_i Sigma_oo(i)*n(i)/2= 81.8138561399 *n/2= 81.8689451377 :EORB -0.636164928104 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443723017 Ry :2S 001: 2S -59.370431204 Ry :2PP001: 2P* -51.072401257 Ry :2P 001: 2P -50.154998699 Ry :3S 001: 3S -6.037992903 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.920 0.000 0.000 548.920 :1S 002: 1S -860.283036574 Ry :2S 002: 2S -108.414970483 Ry :2PP002: 2P* -96.771582283 Ry :2P 002: 2P -94.084290107 Ry :3S 002: 3S -13.171700148 Ry :3PP002: 3P* -9.260646685 Ry :3P 002: 3P -8.891590668 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963024 0.000000 14883.122701 14889.085725 :RTO002: 2 39.157974 0.000000 34991.582749 35030.740723 :RTO003: 3 13.991742 0.000000 0.000000 13.991742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502837 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487915 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191773 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488016 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191804 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000164 for atom 1 spin 1) 0.0000097 :BIG check (qbig,qrms,qtot) 0.548D-05 0.786D-05 0.966D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.932D-04 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.281D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.615D+00 :INFO : Block 3 0.117D+01 :INFO : Block 4 0.151D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 0.5250 Expected 0.2806 Next 0.2906 All 0.6021 :INFO : Bounds 0.303D+00 0.200D+00 0.344D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.811 RED 0.525 PRED 0.281 NEXT 0.291 :INFO : DMIXM and Projections 0.200D+00 0.291D+00 :DIRP : |BROYD|= 0.344D-04 |PRATT|= 0.203D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.876D-04 ANGLE= 27.0 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553441 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487977 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275657 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.100 0.000 0.000 -146.100 partial forces :FOR003: 3.ATOM 16.298 0.000 0.000 -16.298 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.100 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.298 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.100000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.298000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE441:441. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50991 *10**21 V / m**2 V20 TOT/SRF= 0.44160 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25495 0.00000 0.00000 -0.25495 0.00000 0.00000 0.00000 -0.25495 0.00000 0.00000 -0.25495 0.00000 0.00000 0.00000 0.50991 0.00000 0.00000 0.50991 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75093 *10**21 V / m**2 V20 TOT/SRF= -4.11443 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37547 0.00000 0.00000 2.37547 0.00000 0.00000 0.00000 2.37547 0.00000 0.00000 2.37547 0.00000 0.00000 0.00000 -4.75093 0.00000 0.00000 -4.75093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.987 0.000 0.000 -694.987 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.302 0.000 0.000 -16.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389565E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389565E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058928E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545336E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545336E-02 :DEN : DENSITY INTEGRALS = -5974.760433 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54081 -0.46611 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504080 -3.5504080 -3.5424296 -3.5424296 -3.5409417 :EIG00006: -3.5391319 -2.9736887 -2.9733210 -2.1787289 -2.1786765 :EIG00011: -2.1781419 -2.1779873 -2.1772075 -2.1772075 -2.1770753 :EIG00016: -2.1770753 -2.1760867 -2.1760493 -0.4963218 -0.3971049 :EIG00021: -0.0042625 0.0928569 0.1389345 0.1389345 0.1748208 :EIG00026: 0.2345788 0.2345788 0.2747594 0.2942532 0.3494831 :EIG00031: 0.3573730 0.3573730 0.3964336 0.4764512 0.5779854 :EIG00036: 0.5779854 0.6146005 0.7296621 0.7630529 0.8250508 :EIG00041: 0.8250508 0.8257815 0.9270758 1.0975049 1.1368250 :EIG00046: 1.1368250 1.1624630 1.2066530 1.2195469 1.2195469 :EIG00051: 1.3338830 1.3739561 1.5009987 1.5082393 1.5082393 :EIG00056: 1.6336784 1.6336784 1.6419351 1.7083012 1.7083012 :EIG00061: 1.7564370 1.7744569 1.8146302 1.9698034 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178400 2.00000000 :BAN00025: 25 0.140735 0.207444 2.00000000 :BAN00026: 26 0.182012 0.245675 2.00000000 :BAN00027: 27 0.209265 0.251988 2.00000000 :BAN00028: 28 0.217506 0.298469 2.00000000 :BAN00029: 29 0.223673 0.316631 2.00000000 :BAN00030: 30 0.232007 0.349484 1.95519529 :BAN00031: 31 0.288366 0.367030 1.88904141 :BAN00032: 32 0.288455 0.371059 1.86205250 :BAN00033: 33 0.323887 0.460601 0.18060943 :BAN00034: 34 0.324638 0.484728 0.11310137 :BAN00035: 35 0.404328 0.577985 0.00000000 :BAN00036: 36 0.404352 0.578116 0.00000000 :BAN00037: 37 0.614600 0.792998 0.00000000 :BAN00038: 38 0.626745 0.816526 0.00000000 :BAN00039: 39 0.691332 0.863243 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156015 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.572697 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1383 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782465 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619204 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130994 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526315136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443724515 Ry :2S 001: 2S -59.370431655 Ry :2PP001: 2P* -51.072401850 Ry :2P 001: 2P -50.154999280 Ry :3S 001: 3S -6.037992588 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.900 0.000 0.000 548.900 :1S 002: 1S -860.283037793 Ry :2S 002: 2S -108.414971802 Ry :2PP002: 2P* -96.771583571 Ry :2P 002: 2P -94.084291398 Ry :3S 002: 3S -13.171701762 Ry :3PP002: 3P* -9.260648280 Ry :3P 002: 3P -8.891592259 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962759 0.000000 14883.122810 14889.085569 :RTO002: 2 39.157777 0.000000 34991.582724 35030.740501 :RTO003: 3 13.991749 0.000000 0.000000 13.991749 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504555 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552074 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488109 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192037 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553441 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487977 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000226 :DIS : CHARGE DISTANCE ( 0.0001301 for atom 1 spin 1) 0.0000570 :BIG check (qbig,qrms,qtot) 0.434D-04 0.544D-04 0.570D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.619D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.299D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.611D+00 :INFO : Block 3 0.121D+01 :INFO : Block 4 0.151D+01 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 8.8650 Expected 0.2906 Next 0.0343 All 10.4555 :INFO : Bounds 0.100D+00 0.200D+00 0.291D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.833 RED 8.865 PRED 0.291 NEXT 0.034 :INFO : DMIXM and Projections 0.100D+00 0.343D-01 :DIRP : |BROYD|= 0.337D-04 |PRATT|= 0.677D-04 ANGLE= 113.5 DEGREES :DIRB : |BROYD|= 0.981D-04 |PRATT|= 0.458D-03 ANGLE= 116.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533485 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553471 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487987 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191800 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275483 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.087 0.000 0.000 -146.087 partial forces :FOR003: 3.ATOM 16.302 0.000 0.000 -16.302 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.087 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.302 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.302000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE442:442. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.51063 *10**21 V / m**2 V20 TOT/SRF= 0.44222 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25532 0.00000 0.00000 -0.25532 0.00000 0.00000 0.00000 -0.25532 0.00000 0.00000 -0.25532 0.00000 0.00000 0.00000 0.51063 0.00000 0.00000 0.51063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75105 *10**21 V / m**2 V20 TOT/SRF= -4.11453 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37553 0.00000 0.00000 2.37553 0.00000 0.00000 0.00000 2.37553 0.00000 0.00000 2.37553 0.00000 0.00000 0.00000 -4.75105 0.00000 0.00000 -4.75105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11045 *10**21 V / m**2 V20 TOT/SRF= -0.09566 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11045 0.00000 0.00000 -0.11045 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.025 0.000 0.000 -695.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.299 0.000 0.000 -16.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389432E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389432E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058912E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058912E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545303E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545303E-02 :DEN : DENSITY INTEGRALS = -5974.760470 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46611 v5,v5c,v5x -1.36829 -0.60062 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504071 -3.5504071 -3.5424287 -3.5424287 -3.5409415 :EIG00006: -3.5391317 -2.9736891 -2.9733214 -2.1787291 -2.1786767 :EIG00011: -2.1781421 -2.1779875 -2.1772075 -2.1772075 -2.1770754 :EIG00016: -2.1770754 -2.1760867 -2.1760493 -0.4963221 -0.3971053 :EIG00021: -0.0042625 0.0928573 0.1389345 0.1389345 0.1748215 :EIG00026: 0.2345787 0.2345787 0.2747596 0.2942534 0.3494840 :EIG00031: 0.3573731 0.3573731 0.3964346 0.4764511 0.5779852 :EIG00036: 0.5779852 0.6146001 0.7296620 0.7630527 0.8250506 :EIG00041: 0.8250506 0.8257809 0.9270753 1.0975043 1.1368245 :EIG00046: 1.1368245 1.1624628 1.2066529 1.2195465 1.2195465 :EIG00051: 1.3338826 1.3739556 1.5009984 1.5082391 1.5082391 :EIG00056: 1.6336778 1.6336778 1.6419346 1.7083010 1.7083010 :EIG00061: 1.7564366 1.7744561 1.8146300 1.9698030 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178400 2.00000000 :BAN00025: 25 0.140735 0.207444 2.00000000 :BAN00026: 26 0.182012 0.245675 2.00000000 :BAN00027: 27 0.209266 0.251988 2.00000000 :BAN00028: 28 0.217507 0.298469 2.00000000 :BAN00029: 29 0.223673 0.316631 2.00000000 :BAN00030: 30 0.232007 0.349485 1.95519847 :BAN00031: 31 0.288367 0.367030 1.88904309 :BAN00032: 32 0.288456 0.371060 1.86205639 :BAN00033: 33 0.323888 0.460601 0.18061619 :BAN00034: 34 0.324639 0.484728 0.11310429 :BAN00035: 35 0.404329 0.577985 0.00000000 :BAN00036: 36 0.404353 0.578116 0.00000000 :BAN00037: 37 0.614600 0.792997 0.00000000 :BAN00038: 38 0.626745 0.816526 0.00000000 :BAN00039: 39 0.691331 0.863242 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156009 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.572475 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1383 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782409 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619205 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130995 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526307934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443721294 Ry :2S 001: 2S -59.370429706 Ry :2PP001: 2P* -51.072399724 Ry :2P 001: 2P -50.154997169 Ry :3S 001: 3S -6.037991919 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.922 0.000 0.000 548.922 :1S 002: 1S -860.283038794 Ry :2S 002: 2S -108.414972520 Ry :2PP002: 2P* -96.771584348 Ry :2P 002: 2P -94.084292168 Ry :3S 002: 3S -13.171701822 Ry :3PP002: 3P* -9.260648349 Ry :3P 002: 3P -8.891592322 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962756 0.000000 14883.122716 14889.085472 :RTO002: 2 39.157774 0.000000 34991.582752 35030.740527 :RTO003: 3 13.991750 0.000000 0.000000 13.991750 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504614 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552015 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488124 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192051 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533485 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553471 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487987 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191800 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000202 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000237 :DIS : CHARGE DISTANCE ( 0.0001347 for atom 1 spin 1) 0.0000595 :BIG check (qbig,qrms,qtot) 0.449D-04 0.564D-04 0.595D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.631D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.303D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.606D+00 :INFO : Block 3 0.125D+01 :INFO : Block 4 0.151D+01 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 1.0165 Expected 0.0343 Next 0.0143 All 1.0134 :INFO : Bounds 0.987D-01 0.200D+00 0.700D+01 0.987D-01 :DIRM : MEMORY 8/8 RESCALE 3.855 RED 1.016 PRED 0.034 NEXT 0.014 :INFO : DMIXM and Projections 0.987D-01 0.143D-01 :DIRP : |BROYD|= 0.833D-04 |PRATT|= 0.685D-04 ANGLE= 59.7 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.458D-03 ANGLE= 64.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487938 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.103 0.000 0.000 -146.103 partial forces :FOR003: 3.ATOM 16.299 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.103 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.299 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.299000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE443:443. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50859 *10**21 V / m**2 V20 TOT/SRF= 0.44045 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25429 0.00000 0.00000 -0.25429 0.00000 0.00000 0.00000 -0.25429 0.00000 0.00000 -0.25429 0.00000 0.00000 0.00000 0.50859 0.00000 0.00000 0.50859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75090 *10**21 V / m**2 V20 TOT/SRF= -4.11440 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37545 0.00000 0.00000 2.37545 0.00000 0.00000 0.00000 2.37545 0.00000 0.00000 2.37545 0.00000 0.00000 0.00000 -4.75090 0.00000 0.00000 -4.75090 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.015 0.000 0.000 -695.015 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.305 0.000 0.000 -16.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389790E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389790E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545412E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545412E-02 :DEN : DENSITY INTEGRALS = -5974.760429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504079 -3.5504079 -3.5424295 -3.5424295 -3.5409399 :EIG00006: -3.5391301 -2.9736867 -2.9733190 -2.1787297 -2.1786772 :EIG00011: -2.1781426 -2.1779880 -2.1772083 -2.1772083 -2.1770761 :EIG00016: -2.1770761 -2.1760876 -2.1760502 -0.4963218 -0.3971049 :EIG00021: -0.0042621 0.0928565 0.1389350 0.1389350 0.1748204 :EIG00026: 0.2345792 0.2345792 0.2747605 0.2942542 0.3494827 :EIG00031: 0.3573738 0.3573738 0.3964334 0.4764515 0.5779862 :EIG00036: 0.5779862 0.6146010 0.7296623 0.7630538 0.8250515 :EIG00041: 0.8250515 0.8257825 0.9270768 1.0975064 1.1368259 :EIG00046: 1.1368259 1.1624637 1.2066534 1.2195477 1.2195477 :EIG00051: 1.3338839 1.3739566 1.5009992 1.5082399 1.5082399 :EIG00056: 1.6336796 1.6336796 1.6419356 1.7083019 1.7083019 :EIG00061: 1.7564379 1.7744581 1.8146310 1.9698046 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178400 2.00000000 :BAN00025: 25 0.140736 0.207445 2.00000000 :BAN00026: 26 0.182012 0.245675 2.00000000 :BAN00027: 27 0.209265 0.251988 2.00000000 :BAN00028: 28 0.217507 0.298470 2.00000000 :BAN00029: 29 0.223673 0.316631 2.00000000 :BAN00030: 30 0.232007 0.349483 1.95519514 :BAN00031: 31 0.288367 0.367031 1.88905313 :BAN00032: 32 0.288456 0.371060 1.86205763 :BAN00033: 33 0.323888 0.460601 0.18060808 :BAN00034: 34 0.324639 0.484728 0.11310270 :BAN00035: 35 0.404329 0.577986 0.00000000 :BAN00036: 36 0.404353 0.578117 0.00000000 :BAN00037: 37 0.614601 0.792998 0.00000000 :BAN00038: 38 0.626746 0.816527 0.00000000 :BAN00039: 39 0.691333 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156016 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.573256 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849526 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1383 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782524 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130994 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526307218 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443726015 Ry :2S 001: 2S -59.370431556 Ry :2PP001: 2P* -51.072401962 Ry :2P 001: 2P -50.154999373 Ry :3S 001: 3S -6.037991832 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.918 0.000 0.000 548.918 :1S 002: 1S -860.283037253 Ry :2S 002: 2S -108.414971601 Ry :2PP002: 2P* -96.771583289 Ry :2P 002: 2P -94.084291127 Ry :3S 002: 3S -13.171702647 Ry :3PP002: 3P* -9.260649151 Ry :3P 002: 3P -8.891593142 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962765 0.000000 14883.122922 14889.085687 :RTO002: 2 39.157807 0.000000 34991.582663 35030.740471 :RTO003: 3 13.991740 0.000000 0.000000 13.991740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192020 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487938 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001352 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000208 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000222 :DIS : CHARGE DISTANCE ( 0.0001352 for atom 1 spin 1) 0.0000594 :BIG check (qbig,qrms,qtot) 0.451D-04 0.566D-04 0.594D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.599D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.296D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.598D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.155D+01 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.9626 Expected 0.0143 Next 0.0240 All 0.9762 :INFO : Bounds 0.101D+00 0.200D+00 0.417D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.874 RED 0.963 PRED 0.014 NEXT 0.024 :INFO : DMIXM and Projections 0.101D+00 0.240D-01 :DIRP : |BROYD|= 0.413D-04 |PRATT|= 0.668D-04 ANGLE= 62.6 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.458D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533770 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553390 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487943 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275482 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.097 0.000 0.000 -146.097 partial forces :FOR003: 3.ATOM 16.305 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.097 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.305 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.097000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.305000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE444:444. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50776 *10**21 V / m**2 V20 TOT/SRF= 0.43974 -0.00883 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25388 0.00000 0.00000 -0.25388 0.00000 0.00000 0.00000 -0.25388 0.00000 0.00000 -0.25388 0.00000 0.00000 0.00000 0.50776 0.00000 0.00000 0.50776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75085 *10**21 V / m**2 V20 TOT/SRF= -4.11436 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37543 0.00000 0.00000 2.37543 0.00000 0.00000 0.00000 2.37543 0.00000 0.00000 2.37543 0.00000 0.00000 0.00000 -4.75085 0.00000 0.00000 -4.75085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.995 0.000 0.000 -694.995 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.308 0.000 0.000 -16.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389968E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389968E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545461E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545461E-02 :DEN : DENSITY INTEGRALS = -5974.760462 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60064 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36829 -0.60064 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504086 -3.5504086 -3.5424302 -3.5424302 -3.5409398 :EIG00006: -3.5391300 -2.9736862 -2.9733186 -2.1787284 -2.1786760 :EIG00011: -2.1781413 -2.1779867 -2.1772072 -2.1772072 -2.1770750 :EIG00016: -2.1770750 -2.1760865 -2.1760491 -0.4963214 -0.3971045 :EIG00021: -0.0042620 0.0928562 0.1389352 0.1389352 0.1748199 :EIG00026: 0.2345795 0.2345795 0.2747605 0.2942541 0.3494819 :EIG00031: 0.3573739 0.3573739 0.3964326 0.4764517 0.5779865 :EIG00036: 0.5779865 0.6146014 0.7296624 0.7630540 0.8250516 :EIG00041: 0.8250516 0.8257830 0.9270772 1.0975067 1.1368263 :EIG00046: 1.1368263 1.1624636 1.2066535 1.2195481 1.2195481 :EIG00051: 1.3338842 1.3739571 1.5009994 1.5082401 1.5082401 :EIG00056: 1.6336800 1.6336800 1.6419360 1.7083020 1.7083020 :EIG00061: 1.7564380 1.7744588 1.8146311 1.9698048 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178401 2.00000000 :BAN00025: 25 0.140736 0.207445 2.00000000 :BAN00026: 26 0.182012 0.245675 2.00000000 :BAN00027: 27 0.209265 0.251987 2.00000000 :BAN00028: 28 0.217507 0.298470 2.00000000 :BAN00029: 29 0.223673 0.316631 2.00000000 :BAN00030: 30 0.232007 0.349483 1.95519219 :BAN00031: 31 0.288367 0.367031 1.88905194 :BAN00032: 32 0.288455 0.371060 1.86205397 :BAN00033: 33 0.323888 0.460601 0.18060178 :BAN00034: 34 0.324639 0.484728 0.11310012 :BAN00035: 35 0.404328 0.577986 0.00000000 :BAN00036: 36 0.404352 0.578117 0.00000000 :BAN00037: 37 0.614601 0.792999 0.00000000 :BAN00038: 38 0.626746 0.816527 0.00000000 :BAN00039: 39 0.691333 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156020 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.573518 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849524 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1383 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782567 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526286729 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443730141 Ry :2S 001: 2S -59.370433916 Ry :2PP001: 2P* -51.072404570 Ry :2P 001: 2P -50.155001959 Ry :3S 001: 3S -6.037992297 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.910 0.000 0.000 548.910 :1S 002: 1S -860.283034424 Ry :2S 002: 2S -108.414969214 Ry :2PP002: 2P* -96.771580813 Ry :2P 002: 2P -94.084288662 Ry :3S 002: 3S -13.171701423 Ry :3PP002: 3P* -9.260647928 Ry :3P 002: 3P -8.891591937 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962768 0.000000 14883.123009 14889.085777 :RTO002: 2 39.157795 0.000000 34991.582616 35030.740411 :RTO003: 3 13.991738 0.000000 0.000000 13.991738 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504510 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533770 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553390 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487943 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001327 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000179 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000220 :DIS : CHARGE DISTANCE ( 0.0001327 for atom 1 spin 1) 0.0000575 :BIG check (qbig,qrms,qtot) 0.442D-04 0.554D-04 0.575D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.583D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.291D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.157D+01 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.9784 Expected 0.0240 Next 0.0220 All 0.9827 :INFO : Bounds 0.103D+00 0.200D+00 0.454D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.978 PRED 0.024 NEXT 0.022 :INFO : DMIXM and Projections 0.103D+00 0.220D-01 :DIRP : |BROYD|= 0.209D-04 |PRATT|= 0.679D-04 ANGLE= 49.7 DEGREES :DIRB : |BROYD|= 0.674D-04 |PRATT|= 0.458D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275484 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.085 0.000 0.000 -146.085 partial forces :FOR003: 3.ATOM 16.308 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.085 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.085000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.308000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE445:445. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50821 *10**21 V / m**2 V20 TOT/SRF= 0.44012 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25411 0.00000 0.00000 -0.25411 0.00000 0.00000 0.00000 -0.25411 0.00000 0.00000 -0.25411 0.00000 0.00000 0.00000 0.50821 0.00000 0.00000 0.50821 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75118 *10**21 V / m**2 V20 TOT/SRF= -4.11465 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37559 0.00000 0.00000 2.37559 0.00000 0.00000 0.00000 2.37559 0.00000 0.00000 2.37559 0.00000 0.00000 0.00000 -4.75118 0.00000 0.00000 -4.75118 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.051 0.000 0.000 -695.051 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058968E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545510E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545510E-02 :DEN : DENSITY INTEGRALS = -5974.760565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504078 -3.5504078 -3.5424294 -3.5424294 -3.5409407 :EIG00006: -3.5391309 -2.9736867 -2.9733191 -2.1787274 -2.1786749 :EIG00011: -2.1781403 -2.1779857 -2.1772059 -2.1772059 -2.1770738 :EIG00016: -2.1770738 -2.1760852 -2.1760478 -0.4963209 -0.3971040 :EIG00021: -0.0042614 0.0928571 0.1389353 0.1389353 0.1748210 :EIG00026: 0.2345798 0.2345798 0.2747603 0.2942537 0.3494829 :EIG00031: 0.3573741 0.3573741 0.3964337 0.4764524 0.5779867 :EIG00036: 0.5779867 0.6146019 0.7296629 0.7630540 0.8250523 :EIG00041: 0.8250523 0.8257830 0.9270775 1.0975071 1.1368266 :EIG00046: 1.1368266 1.1624640 1.2066542 1.2195485 1.2195485 :EIG00051: 1.3338847 1.3739575 1.5009999 1.5082407 1.5082407 :EIG00056: 1.6336804 1.6336804 1.6419364 1.7083024 1.7083024 :EIG00061: 1.7564382 1.7744589 1.8146318 1.9698052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178401 2.00000000 :BAN00025: 25 0.140736 0.207445 2.00000000 :BAN00026: 26 0.182012 0.245676 2.00000000 :BAN00027: 27 0.209266 0.251988 2.00000000 :BAN00028: 28 0.217507 0.298470 2.00000000 :BAN00029: 29 0.223674 0.316631 2.00000000 :BAN00030: 30 0.232007 0.349484 1.95519439 :BAN00031: 31 0.288367 0.367031 1.88905124 :BAN00032: 32 0.288455 0.371060 1.86205599 :BAN00033: 33 0.323888 0.460602 0.18060725 :BAN00034: 34 0.324639 0.484729 0.11310141 :BAN00035: 35 0.404329 0.577987 0.00000000 :BAN00036: 36 0.404353 0.578117 0.00000000 :BAN00037: 37 0.614602 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816527 0.00000000 :BAN00039: 39 0.691333 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156021 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.573005 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782511 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526250528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443729104 Ry :2S 001: 2S -59.370433537 Ry :2PP001: 2P* -51.072404110 Ry :2P 001: 2P -50.155001507 Ry :3S 001: 3S -6.037992077 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.948 0.000 0.000 548.948 :1S 002: 1S -860.283032693 Ry :2S 002: 2S -108.414967482 Ry :2PP002: 2P* -96.771579072 Ry :2P 002: 2P -94.084286923 Ry :3S 002: 3S -13.171700199 Ry :3PP002: 3P* -9.260646716 Ry :3P 002: 3P -8.891590740 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962765 0.000000 14883.123023 14889.085788 :RTO002: 2 39.157788 0.000000 34991.582583 35030.740371 :RTO003: 3 13.991741 0.000000 0.000000 13.991741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504502 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552132 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488100 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192014 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001303 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0001303 for atom 1 spin 1) 0.0000578 :BIG check (qbig,qrms,qtot) 0.434D-04 0.546D-04 0.578D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.569D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.286D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.572D+00 :INFO : Block 3 0.170D+01 :INFO : Block 4 0.157D+01 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.9806 Expected 0.0220 Next 0.0225 All 0.9842 :INFO : Bounds 0.105D+00 0.200D+00 0.444D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.091 RED 0.981 PRED 0.022 NEXT 0.023 :INFO : DMIXM and Projections 0.105D+00 0.225D-01 :DIRP : |BROYD|= 0.844D-05 |PRATT|= 0.694D-04 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.304D-04 |PRATT|= 0.459D-03 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533859 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553380 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487934 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.103 0.000 0.000 -146.103 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.103 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.103000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE446:446. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50842 *10**21 V / m**2 V20 TOT/SRF= 0.44031 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25421 0.00000 0.00000 -0.25421 0.00000 0.00000 0.00000 -0.25421 0.00000 0.00000 -0.25421 0.00000 0.00000 0.00000 0.50842 0.00000 0.00000 0.50842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75130 *10**21 V / m**2 V20 TOT/SRF= -4.11475 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37565 0.00000 0.00000 2.37565 0.00000 0.00000 0.00000 2.37565 0.00000 0.00000 2.37565 0.00000 0.00000 0.00000 -4.75130 0.00000 0.00000 -4.75130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.079 0.000 0.000 -695.079 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.306 0.000 0.000 -16.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545521E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545521E-02 :DEN : DENSITY INTEGRALS = -5974.760593 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504076 -3.5504076 -3.5424292 -3.5424292 -3.5409412 :EIG00006: -3.5391315 -2.9736867 -2.9733190 -2.1787269 -2.1786745 :EIG00011: -2.1781398 -2.1779852 -2.1772054 -2.1772054 -2.1770733 :EIG00016: -2.1770733 -2.1760847 -2.1760473 -0.4963208 -0.3971039 :EIG00021: -0.0042613 0.0928573 0.1389352 0.1389352 0.1748213 :EIG00026: 0.2345797 0.2345797 0.2747600 0.2942534 0.3494831 :EIG00031: 0.3573739 0.3573739 0.3964340 0.4764527 0.5779867 :EIG00036: 0.5779867 0.6146019 0.7296630 0.7630539 0.8250524 :EIG00041: 0.8250524 0.8257828 0.9270775 1.0975071 1.1368266 :EIG00046: 1.1368266 1.1624640 1.2066545 1.2195486 1.2195486 :EIG00051: 1.3338847 1.3739575 1.5010000 1.5082408 1.5082408 :EIG00056: 1.6336805 1.6336805 1.6419362 1.7083025 1.7083025 :EIG00061: 1.7564381 1.7744588 1.8146319 1.9698053 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125088 0.178401 2.00000000 :BAN00025: 25 0.140736 0.207445 2.00000000 :BAN00026: 26 0.182012 0.245675 2.00000000 :BAN00027: 27 0.209266 0.251988 2.00000000 :BAN00028: 28 0.217507 0.298469 2.00000000 :BAN00029: 29 0.223673 0.316631 2.00000000 :BAN00030: 30 0.232007 0.349484 1.95519491 :BAN00031: 31 0.288367 0.367031 1.88904984 :BAN00032: 32 0.288455 0.371060 1.86205600 :BAN00033: 33 0.323888 0.460602 0.18060865 :BAN00034: 34 0.324639 0.484729 0.11310150 :BAN00035: 35 0.404329 0.577987 0.00000000 :BAN00036: 36 0.404353 0.578117 0.00000000 :BAN00037: 37 0.614602 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816527 0.00000000 :BAN00039: 39 0.691333 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.572783 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782486 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526241464 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443728950 Ry :2S 001: 2S -59.370433564 Ry :2PP001: 2P* -51.072404115 Ry :2P 001: 2P -50.155001513 Ry :3S 001: 3S -6.037992156 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.966 0.000 0.000 548.966 :1S 002: 1S -860.283032146 Ry :2S 002: 2S -108.414966908 Ry :2PP002: 2P* -96.771578502 Ry :2P 002: 2P -94.084286352 Ry :3S 002: 3S -13.171699690 Ry :3PP002: 3P* -9.260646214 Ry :3P 002: 3P -8.891590240 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962765 0.000000 14883.123017 14889.085782 :RTO002: 2 39.157782 0.000000 34991.582577 35030.740359 :RTO003: 3 13.991740 0.000000 0.000000 13.991740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533859 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553380 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001293 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000188 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000244 :DIS : CHARGE DISTANCE ( 0.0001293 for atom 1 spin 1) 0.0000575 :BIG check (qbig,qrms,qtot) 0.431D-04 0.543D-04 0.575D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.564D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.284D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.183D+01 :INFO : Block 4 0.160D+01 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.9911 Expected 0.0225 Next 0.0232 All 0.9925 :INFO : Bounds 0.105D+00 0.200D+00 0.431D+01 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.210 RED 0.991 PRED 0.023 NEXT 0.023 :INFO : DMIXM and Projections 0.105D+00 0.232D-01 :DIRP : |BROYD|= 0.136D-04 |PRATT|= 0.713D-04 ANGLE= 156.4 DEGREES :DIRB : |BROYD|= 0.791D-04 |PRATT|= 0.459D-03 ANGLE= 154.6 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487937 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275484 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.113 0.000 0.000 -146.113 partial forces :FOR003: 3.ATOM 16.306 0.000 0.000 -16.306 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 -146.113 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.306 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 -146.113000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.306000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE447:447. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50806 *10**21 V / m**2 V20 TOT/SRF= 0.44000 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25403 0.00000 0.00000 -0.25403 0.00000 0.00000 0.00000 -0.25403 0.00000 0.00000 -0.25403 0.00000 0.00000 0.00000 0.50806 0.00000 0.00000 0.50806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75121 *10**21 V / m**2 V20 TOT/SRF= -4.11467 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37561 0.00000 0.00000 2.37561 0.00000 0.00000 0.00000 2.37561 0.00000 0.00000 2.37561 0.00000 0.00000 0.00000 -4.75121 0.00000 0.00000 -4.75121 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09564 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.057 0.000 0.000 -695.057 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389983E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4389983E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058980E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058980E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545518E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545518E-02 :DEN : DENSITY INTEGRALS = -5974.760613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504080 -3.5504080 -3.5424296 -3.5424296 -3.5409398 :EIG00006: -3.5391300 -2.9736870 -2.9733193 -2.1787269 -2.1786744 :EIG00011: -2.1781398 -2.1779852 -2.1772054 -2.1772054 -2.1770732 :EIG00016: -2.1770732 -2.1760847 -2.1760473 -0.4963209 -0.3971039 :EIG00021: -0.0042614 0.0928569 0.1389356 0.1389356 0.1748207 :EIG00026: 0.2345799 0.2345799 0.2747607 0.2942543 0.3494827 :EIG00031: 0.3573743 0.3573743 0.3964333 0.4764524 0.5779869 :EIG00036: 0.5779869 0.6146019 0.7296628 0.7630542 0.8250521 :EIG00041: 0.8250521 0.8257831 0.9270775 1.0975069 1.1368265 :EIG00046: 1.1368265 1.1624640 1.2066543 1.2195485 1.2195485 :EIG00051: 1.3338846 1.3739575 1.5009999 1.5082406 1.5082406 :EIG00056: 1.6336803 1.6336803 1.6419364 1.7083024 1.7083024 :EIG00061: 1.7564382 1.7744590 1.8146316 1.9698051 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125087 0.178401 2.00000000 :BAN00025: 25 0.140736 0.207445 2.00000000 :BAN00026: 26 0.182012 0.245676 2.00000000 :BAN00027: 27 0.209265 0.251988 2.00000000 :BAN00028: 28 0.217507 0.298470 2.00000000 :BAN00029: 29 0.223674 0.316632 2.00000000 :BAN00030: 30 0.232007 0.349483 1.95519333 :BAN00031: 31 0.288367 0.367031 1.88905265 :BAN00032: 32 0.288456 0.371061 1.86205564 :BAN00033: 33 0.323889 0.460602 0.18060486 :BAN00034: 34 0.324640 0.484729 0.11310097 :BAN00035: 35 0.404329 0.577987 0.00000000 :BAN00036: 36 0.404353 0.578117 0.00000000 :BAN00037: 37 0.614602 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816527 0.00000000 :BAN00039: 39 0.691333 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3915 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.573326 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849523 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782504 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619202 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130993 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999996 :SUM : SUM OF EIGENVALUES = -94.526238087 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443728681 Ry :2S 001: 2S -59.370433264 Ry :2PP001: 2P* -51.072403818 Ry :2P 001: 2P -50.155001216 Ry :3S 001: 3S -6.037991903 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.950 0.000 0.000 548.950 :1S 002: 1S -860.283031651 Ry :2S 002: 2S -108.414966561 Ry :2PP002: 2P* -96.771578127 Ry :2P 002: 2P -94.084285981 Ry :3S 002: 3S -13.171699648 Ry :3PP002: 3P* -9.260646171 Ry :3P 002: 3P -8.891590202 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962765 0.000000 14883.122993 14889.085758 :RTO002: 2 39.157783 0.000000 34991.582567 35030.740350 :RTO003: 3 13.991742 0.000000 0.000000 13.991742 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504515 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488099 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192017 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487937 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001322 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000243 :DIS : CHARGE DISTANCE ( 0.0001322 for atom 1 spin 1) 0.0000585 :BIG check (qbig,qrms,qtot) 0.441D-04 0.554D-04 0.585D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.576D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.250D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.201D+01 :INFO : Block 4 0.202D+01 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 1.0210 Expected 0.0232 Next 0.0220 All 1.0207 :INFO : Bounds 0.103D+00 0.200D+00 0.455D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.600 RED 1.021 PRED 0.023 NEXT 0.022 :INFO : DMIXM and Projections 0.103D+00 0.220D-01 :DIRP : |BROYD|= 0.443D-04 |PRATT|= 0.779D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.460D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533872 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487934 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191753 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.107 0.000 0.000 -146.107 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.107 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.107000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE448:448. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50914 *10**21 V / m**2 V20 TOT/SRF= 0.44093 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25457 0.00000 0.00000 -0.25457 0.00000 0.00000 0.00000 -0.25457 0.00000 0.00000 -0.25457 0.00000 0.00000 0.00000 0.50914 0.00000 0.00000 0.50914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75140 *10**21 V / m**2 V20 TOT/SRF= -4.11483 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37570 0.00000 0.00000 2.37570 0.00000 0.00000 0.00000 2.37570 0.00000 0.00000 2.37570 0.00000 0.00000 0.00000 -4.75140 0.00000 0.00000 -4.75140 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.092 0.000 0.000 -695.092 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.306 0.000 0.000 -16.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390063E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390063E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545508E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545508E-02 :DEN : DENSITY INTEGRALS = -5974.760548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504066 -3.5504066 -3.5424282 -3.5424282 -3.5409441 :EIG00006: -3.5391343 -2.9736866 -2.9733190 -2.1787271 -2.1786747 :EIG00011: -2.1781400 -2.1779854 -2.1772055 -2.1772055 -2.1770734 :EIG00016: -2.1770734 -2.1760848 -2.1760474 -0.4963207 -0.3971039 :EIG00021: -0.0042612 0.0928581 0.1389348 0.1389348 0.1748229 :EIG00026: 0.2345795 0.2345795 0.2747586 0.2942517 0.3494844 :EIG00031: 0.3573734 0.3573734 0.3964357 0.4764528 0.5779862 :EIG00036: 0.5779862 0.6146020 0.7296633 0.7630531 0.8250528 :EIG00041: 0.8250528 0.8257821 0.9270772 1.0975070 1.1368265 :EIG00046: 1.1368265 1.1624638 1.2066544 1.2195485 1.2195485 :EIG00051: 1.3338848 1.3739575 1.5010001 1.5082409 1.5082409 :EIG00056: 1.6336806 1.6336806 1.6419362 1.7083025 1.7083025 :EIG00061: 1.7564375 1.7744583 1.8146324 1.9698051 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125088 0.178401 2.00000000 :BAN00025: 25 0.140736 0.207444 2.00000000 :BAN00026: 26 0.182013 0.245675 2.00000000 :BAN00027: 27 0.209267 0.251989 2.00000000 :BAN00028: 28 0.217507 0.298468 2.00000000 :BAN00029: 29 0.223673 0.316630 2.00000000 :BAN00030: 30 0.232008 0.349485 1.95519826 :BAN00031: 31 0.288366 0.367031 1.88904107 :BAN00032: 32 0.288455 0.371060 1.86205474 :BAN00033: 33 0.323887 0.460601 0.18061644 :BAN00034: 34 0.324638 0.484730 0.11310251 :BAN00035: 35 0.404328 0.577986 0.00000000 :BAN00036: 36 0.404352 0.578117 0.00000000 :BAN00037: 37 0.614602 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816527 0.00000000 :BAN00039: 39 0.691333 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156023 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.571630 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849522 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782461 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130992 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526247572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443730386 Ry :2S 001: 2S -59.370434673 Ry :2PP001: 2P* -51.072405273 Ry :2P 001: 2P -50.155002667 Ry :3S 001: 3S -6.037992474 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.981 0.000 0.000 548.981 :1S 002: 1S -860.283032888 Ry :2S 002: 2S -108.414967455 Ry :2PP002: 2P* -96.771579087 Ry :2P 002: 2P -94.084286932 Ry :3S 002: 3S -13.171699824 Ry :3PP002: 3P* -9.260646348 Ry :3P 002: 3P -8.891590369 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962761 0.000000 14883.123081 14889.085842 :RTO002: 2 39.157779 0.000000 34991.582600 35030.740379 :RTO003: 3 13.991739 0.000000 0.000000 13.991739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488090 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192013 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533872 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191753 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001261 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0001261 for atom 1 spin 1) 0.0000564 :BIG check (qbig,qrms,qtot) 0.420D-04 0.530D-04 0.564D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.540D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.272D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.263D+01 :INFO : Block 2 0.532D+00 :INFO : Block 3 0.228D+01 :INFO : Block 4 0.281D+01 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.9375 Expected 0.0220 Next 0.0236 All 0.9374 :INFO : Bounds 0.110D+00 0.200D+00 0.423D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.960 RED 0.937 PRED 0.022 NEXT 0.024 :INFO : DMIXM and Projections 0.110D+00 0.236D-01 :DIRP : |BROYD|= 0.302D-04 |PRATT|= 0.840D-04 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.461D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553357 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487934 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191749 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275485 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.111 0.000 0.000 -146.111 partial forces :FOR003: 3.ATOM 16.306 0.000 0.000 -16.306 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 -146.111 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.306 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 -146.111000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.306000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE449:449. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34414E+00 :EFG001: EFG = 0.50990 *10**21 V / m**2 V20 TOT/SRF= 0.44158 -0.00882 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25495 0.00000 0.00000 -0.25495 0.00000 0.00000 0.00000 -0.25495 0.00000 0.00000 -0.25495 0.00000 0.00000 0.00000 0.50990 0.00000 0.00000 0.50990 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75150 *10**21 V / m**2 V20 TOT/SRF= -4.11492 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37575 0.00000 0.00000 2.37575 0.00000 0.00000 0.00000 2.37575 0.00000 0.00000 2.37575 0.00000 0.00000 0.00000 -4.75150 0.00000 0.00000 -4.75150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11044 *10**21 V / m**2 V20 TOT/SRF= -0.09565 -0.00671 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 0.05522 0.00000 0.00000 0.05522 0.00000 0.00000 0.00000 -0.11044 0.00000 0.00000 -0.11044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.101 0.000 0.000 -695.101 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058887E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058887E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545506E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545506E-02 :DEN : DENSITY INTEGRALS = -5974.760505 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60063 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36829 -0.60063 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504063 -3.5504063 -3.5424279 -3.5424279 -3.5409477 :EIG00006: -3.5391380 -2.9736867 -2.9733191 -2.1787269 -2.1786744 :EIG00011: -2.1781398 -2.1779852 -2.1772053 -2.1772053 -2.1770731 :EIG00016: -2.1770731 -2.1760845 -2.1760471 -0.4963205 -0.3971037 :EIG00021: -0.0042610 0.0928587 0.1389339 0.1389339 0.1748239 :EIG00026: 0.2345791 0.2345791 0.2747568 0.2942494 0.3494851 :EIG00031: 0.3573725 0.3573725 0.3964367 0.4764530 0.5779857 :EIG00036: 0.5779857 0.6146022 0.7296636 0.7630524 0.8250533 :EIG00041: 0.8250533 0.8257816 0.9270772 1.0975072 1.1368266 :EIG00046: 1.1368266 1.1624637 1.2066546 1.2195487 1.2195487 :EIG00051: 1.3338850 1.3739577 1.5010004 1.5082412 1.5082412 :EIG00056: 1.6336809 1.6336809 1.6419361 1.7083026 1.7083026 :EIG00061: 1.7564371 1.7744579 1.8146329 1.9698052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125088 0.178401 2.00000000 :BAN00025: 25 0.140735 0.207444 2.00000000 :BAN00026: 26 0.182013 0.245675 2.00000000 :BAN00027: 27 0.209268 0.251989 2.00000000 :BAN00028: 28 0.217506 0.298466 2.00000000 :BAN00029: 29 0.223672 0.316628 2.00000000 :BAN00030: 30 0.232008 0.349486 1.95519949 :BAN00031: 31 0.288365 0.367030 1.88902878 :BAN00032: 32 0.288455 0.371059 1.86205045 :BAN00033: 33 0.323886 0.460601 0.18062012 :BAN00034: 34 0.324636 0.484730 0.11310116 :BAN00035: 35 0.404327 0.577986 0.00000000 :BAN00036: 36 0.404351 0.578116 0.00000000 :BAN00037: 37 0.614602 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816528 0.00000000 :BAN00039: 39 0.691333 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43081 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3546 1.2639 1.2171 2.3916 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.570441 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849520 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1384 0.0584 0.2461 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.782440 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619200 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130992 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526262601 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443731779 Ry :2S 001: 2S -59.370436104 Ry :2PP001: 2P* -51.072406704 Ry :2P 001: 2P -50.155004098 Ry :3S 001: 3S -6.037993526 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.992 0.000 0.000 548.992 :1S 002: 1S -860.283033066 Ry :2S 002: 2S -108.414967499 Ry :2PP002: 2P* -96.771579157 Ry :2P 002: 2P -94.084286998 Ry :3S 002: 3S -13.171699564 Ry :3PP002: 3P* -9.260646088 Ry :3P 002: 3P -8.891590105 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962761 0.000000 14883.123134 14889.085895 :RTO002: 2 39.157771 0.000000 34991.582618 35030.740389 :RTO003: 3 13.991739 0.000000 0.000000 13.991739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504410 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552225 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488064 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553357 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191749 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001183 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000163 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DIS : CHARGE DISTANCE ( 0.0001183 for atom 1 spin 1) 0.0000529 :BIG check (qbig,qrms,qtot) 0.394D-04 0.497D-04 0.529D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88597 DISTAN 0.517D-03 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.260D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.271D+01 :INFO : Block 2 0.527D+00 :INFO : Block 3 0.269D+01 :INFO : Block 4 0.283D+01 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 0.9566 Expected 0.0236 Next 0.0748 All 0.9550 :INFO : Bounds 0.115D+00 0.200D+00 0.134D+01 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 5.138 RED 0.957 PRED 0.024 NEXT 0.075 :INFO : DMIXM and Projections 0.115D+00 0.748D-01 :DIRP : |BROYD|= 0.690D-03 |PRATT|= 0.873D-04 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.354D-02 |PRATT|= 0.462D-03 ANGLE= 23.6 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534765 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553075 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487869 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275487 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.109 0.000 0.000 -146.109 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.109 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.109000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE450:450. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52547 *10**21 V / m**2 V20 TOT/SRF= 0.45507 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26273 0.00000 0.00000 -0.26273 0.00000 0.00000 0.00000 -0.26273 0.00000 0.00000 -0.26273 0.00000 0.00000 0.00000 0.52547 0.00000 0.00000 0.52547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14709E+00 :EFG002: EFG = -4.75402 *10**21 V / m**2 V20 TOT/SRF= -4.11710 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37701 0.00000 0.00000 2.37701 0.00000 0.00000 0.00000 2.37701 0.00000 0.00000 2.37701 0.00000 0.00000 0.00000 -4.75402 0.00000 0.00000 -4.75402 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.547 0.000 0.000 -695.547 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391356E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391356E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058116E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058116E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545410E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545410E-02 :DEN : DENSITY INTEGRALS = -5974.759526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46611 v5,v5c,v5x -1.36826 -0.60061 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00278 0.67822 -0.67544 v5,v5c,v5x 0.00278 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503936 -3.5503936 -3.5424153 -3.5424153 -3.5410182 :EIG00006: -3.5392086 -2.9736852 -2.9733176 -2.1787277 -2.1786752 :EIG00011: -2.1781404 -2.1779858 -2.1772048 -2.1772048 -2.1770726 :EIG00016: -2.1770726 -2.1760838 -2.1760465 -0.4963184 -0.3971030 :EIG00021: -0.0042583 0.0928725 0.1389183 0.1389183 0.1748498 :EIG00026: 0.2345711 0.2345711 0.2747218 0.2942056 0.3495040 :EIG00031: 0.3573562 0.3573562 0.3964639 0.4764580 0.5779747 :EIG00036: 0.5779747 0.6146046 0.7296688 0.7630370 0.8250632 :EIG00041: 0.8250632 0.8257680 0.9270748 1.0975103 1.1368279 :EIG00046: 1.1368279 1.1624613 1.2066576 1.2195508 1.2195508 :EIG00051: 1.3338892 1.3739596 1.5010053 1.5082464 1.5082464 :EIG00056: 1.6336861 1.6336861 1.6419326 1.7083045 1.7083045 :EIG00061: 1.7564271 1.7744477 1.8146439 1.9698066 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125097 0.178400 2.00000000 :BAN00025: 25 0.140726 0.207432 2.00000000 :BAN00026: 26 0.182013 0.245664 2.00000000 :BAN00027: 27 0.209285 0.251995 2.00000000 :BAN00028: 28 0.217491 0.298428 2.00000000 :BAN00029: 29 0.223666 0.316599 2.00000000 :BAN00030: 30 0.232013 0.349505 1.95525711 :BAN00031: 31 0.288345 0.367016 1.88884920 :BAN00032: 32 0.288444 0.371046 1.86202284 :BAN00033: 33 0.323858 0.460592 0.18076288 :BAN00034: 34 0.324609 0.484734 0.11310797 :BAN00035: 35 0.404313 0.577975 0.00000000 :BAN00036: 36 0.404337 0.578106 0.00000000 :BAN00037: 37 0.614605 0.793000 0.00000000 :BAN00038: 38 0.626747 0.816530 0.00000000 :BAN00039: 39 0.691326 0.863247 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43080 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2273 0.0302 2.1447 4.3349 0.0000 1.3548 1.2636 1.2170 2.3919 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2692 0.0242 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.545581 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5594 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1238 1.6054 0.1383 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.781851 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619184 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1208 0.3113 0.1606 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.130981 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526562223 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5442288611 = 26.165526852 sum_i Sigma_oo(i)*n(i)/2= 81.8186872211 *n/2= 81.8687698042 :EORB -0.635695849262 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443757200 Ry :2S 001: 2S -59.370461287 Ry :2PP001: 2P* -51.072432040 Ry :2P 001: 2P -50.155029415 Ry :3S 001: 3S -6.038009552 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.392 0.000 0.000 549.392 :1S 002: 1S -860.283041755 Ry :2S 002: 2S -108.414973183 Ry :2PP002: 2P* -96.771585396 Ry :2P 002: 2P -94.084293164 Ry :3S 002: 3S -13.171699650 Ry :3PP002: 3P* -9.260646187 Ry :3P 002: 3P -8.891590132 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962734 0.000000 14883.124189 14889.086924 :RTO002: 2 39.157705 0.000000 34991.582929 35030.740634 :RTO003: 3 13.991727 0.000000 0.000000 13.991727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553241 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534765 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553075 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487869 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000164 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000128 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000160 :DIS : CHARGE DISTANCE ( 0.0000164 for atom 1 spin 1) 0.0000150 :BIG check (qbig,qrms,qtot) 0.545D-05 0.107D-04 0.150D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.115D-03 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.147D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.245D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.177D+01 :INFO : Block 4 0.188D+01 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.1619 Expected 0.0748 Next 0.9779 All 0.0669 :INFO : Bounds 0.230D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.484 RED 0.162 PRED 0.075 NEXT 0.978 :INFO : DMIXM and Projections 0.102D+00 0.978D+00 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.150D-04 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.370D-04 |PRATT|= 0.273D-04 ANGLE= 42.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534718 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553094 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487856 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191692 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.275511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.155 0.000 0.000 -146.155 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.155 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.155000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE451:451. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52528 *10**21 V / m**2 V20 TOT/SRF= 0.45490 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26264 0.00000 0.00000 -0.26264 0.00000 0.00000 0.00000 -0.26264 0.00000 0.00000 -0.26264 0.00000 0.00000 0.00000 0.52528 0.00000 0.00000 0.52528 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75391 *10**21 V / m**2 V20 TOT/SRF= -4.11700 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37695 0.00000 0.00000 2.37695 0.00000 0.00000 0.00000 2.37695 0.00000 0.00000 2.37695 0.00000 0.00000 0.00000 -4.75391 0.00000 0.00000 -4.75391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.574 0.000 0.000 -695.574 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.306 0.000 0.000 -16.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391331E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391331E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545378E-02 :DEN : DENSITY INTEGRALS = -5974.759485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46611 v5,v5c,v5x -1.36826 -0.60061 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503934 -3.5503934 -3.5424151 -3.5424151 -3.5410173 :EIG00006: -3.5392076 -2.9736850 -2.9733173 -2.1787293 -2.1786769 :EIG00011: -2.1781421 -2.1779875 -2.1772065 -2.1772065 -2.1770743 :EIG00016: -2.1770743 -2.1760855 -2.1760482 -0.4963194 -0.3971041 :EIG00021: -0.0042587 0.0928721 0.1389181 0.1389181 0.1748497 :EIG00026: 0.2345706 0.2345706 0.2747221 0.2942060 0.3495040 :EIG00031: 0.3573562 0.3573562 0.3964640 0.4764574 0.5779744 :EIG00036: 0.5779744 0.6146039 0.7296684 0.7630368 0.8250628 :EIG00041: 0.8250628 0.8257675 0.9270744 1.0975102 1.1368275 :EIG00046: 1.1368275 1.1624611 1.2066571 1.2195503 1.2195503 :EIG00051: 1.3338887 1.3739590 1.5010048 1.5082459 1.5082459 :EIG00056: 1.6336859 1.6336859 1.6419320 1.7083042 1.7083042 :EIG00061: 1.7564268 1.7744473 1.8146436 1.9698064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125097 0.178399 2.00000000 :BAN00025: 25 0.140726 0.207432 2.00000000 :BAN00026: 26 0.182012 0.245663 2.00000000 :BAN00027: 27 0.209285 0.251995 2.00000000 :BAN00028: 28 0.217491 0.298428 2.00000000 :BAN00029: 29 0.223666 0.316599 2.00000000 :BAN00030: 30 0.232013 0.349505 1.95525732 :BAN00031: 31 0.288346 0.367015 1.88884921 :BAN00032: 32 0.288444 0.371046 1.86202269 :BAN00033: 33 0.323858 0.460592 0.18076222 :BAN00034: 34 0.324609 0.484734 0.11310856 :BAN00035: 35 0.404314 0.577974 0.00000000 :BAN00036: 36 0.404338 0.578105 0.00000000 :BAN00037: 37 0.614604 0.793000 0.00000000 :BAN00038: 38 0.626747 0.816530 0.00000000 :BAN00039: 39 0.691326 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2643 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.502815 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849491 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768522 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131009 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526528220 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443754695 Ry :2S 001: 2S -59.370459511 Ry :2PP001: 2P* -51.072430161 Ry :2P 001: 2P -50.155027545 Ry :3S 001: 3S -6.038009007 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.406 0.000 0.000 549.406 :1S 002: 1S -860.283042532 Ry :2S 002: 2S -108.414974249 Ry :2PP002: 2P* -96.771586402 Ry :2P 002: 2P -94.084294178 Ry :3S 002: 3S -13.171701356 Ry :3PP002: 3P* -9.260647885 Ry :3P 002: 3P -8.891591836 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963160 0.000000 14883.124061 14889.087221 :RTO002: 2 39.158845 0.000000 34991.582900 35030.741745 :RTO003: 3 13.991734 0.000000 0.000000 13.991734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552742 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534718 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553094 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487856 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191692 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001607 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000157 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000038 :DIS : CHARGE DISTANCE ( 0.0001607 for atom 1 spin 1) 0.0000600 :BIG check (qbig,qrms,qtot) 0.536D-04 0.659D-04 0.600D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.135D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.490D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.241D+01 :INFO : Block 2 0.556D+00 :INFO : Block 3 0.178D+01 :INFO : Block 4 0.191D+01 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 24.9696 Expected 0.9779 Next 0.0328 All 28.6621 :INFO : Bounds 0.511D-01 0.200D+00 0.305D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.422 RED 24.970 PRED 0.978 NEXT 0.033 :INFO : DMIXM and Projections 0.511D-01 0.328D-01 :DIRP : |BROYD|= 0.194D-04 |PRATT|= 0.868D-04 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.390D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534711 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553093 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487865 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.168 0.000 0.000 -146.168 partial forces :FOR003: 3.ATOM 16.306 0.000 0.000 -16.306 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 -146.168 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.306 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 -146.168000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.306000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE452:452. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52499 *10**21 V / m**2 V20 TOT/SRF= 0.45466 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26250 0.00000 0.00000 -0.26250 0.00000 0.00000 0.00000 -0.26250 0.00000 0.00000 -0.26250 0.00000 0.00000 0.00000 0.52499 0.00000 0.00000 0.52499 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75386 *10**21 V / m**2 V20 TOT/SRF= -4.11697 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37693 0.00000 0.00000 2.37693 0.00000 0.00000 0.00000 2.37693 0.00000 0.00000 2.37693 0.00000 0.00000 0.00000 -4.75386 0.00000 0.00000 -4.75386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.546 0.000 0.000 -695.546 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.306 0.000 0.000 -16.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391288E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391288E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058146E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058146E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545389E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545389E-02 :DEN : DENSITY INTEGRALS = -5974.759506 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46611 v5,v5c,v5x -1.36827 -0.60061 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503942 -3.5503942 -3.5424159 -3.5424159 -3.5410161 :EIG00006: -3.5392065 -2.9736851 -2.9733175 -2.1787286 -2.1786761 :EIG00011: -2.1781413 -2.1779867 -2.1772058 -2.1772058 -2.1770736 :EIG00016: -2.1770736 -2.1760848 -2.1760474 -0.4963190 -0.3971036 :EIG00021: -0.0042586 0.0928718 0.1389185 0.1389185 0.1748487 :EIG00026: 0.2345709 0.2345709 0.2747227 0.2942067 0.3495032 :EIG00031: 0.3573564 0.3573564 0.3964629 0.4764575 0.5779747 :EIG00036: 0.5779747 0.6146041 0.7296683 0.7630372 0.8250627 :EIG00041: 0.8250627 0.8257681 0.9270746 1.0975101 1.1368276 :EIG00046: 1.1368276 1.1624613 1.2066572 1.2195504 1.2195504 :EIG00051: 1.3338888 1.3739592 1.5010048 1.5082459 1.5082459 :EIG00056: 1.6336858 1.6336858 1.6419323 1.7083042 1.7083042 :EIG00061: 1.7564271 1.7744477 1.8146433 1.9698065 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125097 0.178400 2.00000000 :BAN00025: 25 0.140726 0.207432 2.00000000 :BAN00026: 26 0.182013 0.245664 2.00000000 :BAN00027: 27 0.209284 0.251995 2.00000000 :BAN00028: 28 0.217491 0.298429 2.00000000 :BAN00029: 29 0.223666 0.316600 2.00000000 :BAN00030: 30 0.232013 0.349504 1.95525539 :BAN00031: 31 0.288346 0.367016 1.88885461 :BAN00032: 32 0.288444 0.371046 1.86202375 :BAN00033: 33 0.323858 0.460592 0.18075839 :BAN00034: 34 0.324609 0.484734 0.11310786 :BAN00035: 35 0.404314 0.577975 0.00000000 :BAN00036: 36 0.404338 0.578105 0.00000000 :BAN00037: 37 0.614604 0.793000 0.00000000 :BAN00038: 38 0.626747 0.816530 0.00000000 :BAN00039: 39 0.691326 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2643 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.503409 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849489 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768533 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131009 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526513392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443755573 Ry :2S 001: 2S -59.370460118 Ry :2PP001: 2P* -51.072430806 Ry :2P 001: 2P -50.155028186 Ry :3S 001: 3S -6.038009199 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.386 0.000 0.000 549.386 :1S 002: 1S -860.283042146 Ry :2S 002: 2S -108.414973773 Ry :2PP002: 2P* -96.771585947 Ry :2P 002: 2P -94.084293720 Ry :3S 002: 3S -13.171700604 Ry :3PP002: 3P* -9.260647136 Ry :3P 002: 3P -8.891591083 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963161 0.000000 14883.124091 14889.087252 :RTO002: 2 39.158832 0.000000 34991.582913 35030.741745 :RTO003: 3 13.991734 0.000000 0.000000 13.991734 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487759 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191713 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534711 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553093 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487865 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001591 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000171 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000041 :DIS : CHARGE DISTANCE ( 0.0001591 for atom 1 spin 1) 0.0000601 :BIG check (qbig,qrms,qtot) 0.530D-04 0.654D-04 0.601D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88590 DISTAN 0.133D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.484D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.238D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.178D+01 :INFO : Block 4 0.193D+01 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 0.9885 Expected 0.0328 Next 0.0267 All 0.9873 :INFO : Bounds 0.518D-01 0.200D+00 0.374D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.358 RED 0.988 PRED 0.033 NEXT 0.027 :INFO : DMIXM and Projections 0.518D-01 0.267D-01 :DIRP : |BROYD|= 0.538D-04 |PRATT|= 0.858D-04 ANGLE= 150.7 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.389D-03 ANGLE= 157.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279409 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.160 0.000 0.000 -146.160 partial forces :FOR003: 3.ATOM 16.306 0.000 0.000 -16.306 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 -146.160 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.306 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 -146.160000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.306000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE453:453. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52540 *10**21 V / m**2 V20 TOT/SRF= 0.45501 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26270 0.00000 0.00000 -0.26270 0.00000 0.00000 0.00000 -0.26270 0.00000 0.00000 -0.26270 0.00000 0.00000 0.00000 0.52540 0.00000 0.00000 0.52540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75397 *10**21 V / m**2 V20 TOT/SRF= -4.11706 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37698 0.00000 0.00000 2.37698 0.00000 0.00000 0.00000 2.37698 0.00000 0.00000 2.37698 0.00000 0.00000 0.00000 -4.75397 0.00000 0.00000 -4.75397 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.633 0.000 0.000 -695.633 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391427E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391427E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058135E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058135E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545365E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545365E-02 :DEN : DENSITY INTEGRALS = -5974.759458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46611 v5,v5c,v5x -1.36826 -0.60061 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503923 -3.5503923 -3.5424140 -3.5424140 -3.5410184 :EIG00006: -3.5392088 -2.9736845 -2.9733169 -2.1787307 -2.1786783 :EIG00011: -2.1781435 -2.1779889 -2.1772078 -2.1772078 -2.1770757 :EIG00016: -2.1770757 -2.1760869 -2.1760495 -0.4963203 -0.3971051 :EIG00021: -0.0042589 0.0928723 0.1389176 0.1389176 0.1748506 :EIG00026: 0.2345700 0.2345700 0.2747214 0.2942051 0.3495050 :EIG00031: 0.3573560 0.3573560 0.3964653 0.4764572 0.5779739 :EIG00036: 0.5779739 0.6146034 0.7296684 0.7630362 0.8250629 :EIG00041: 0.8250629 0.8257667 0.9270742 1.0975104 1.1368273 :EIG00046: 1.1368273 1.1624609 1.2066568 1.2195500 1.2195500 :EIG00051: 1.3338886 1.3739584 1.5010046 1.5082457 1.5082457 :EIG00056: 1.6336859 1.6336859 1.6419315 1.7083042 1.7083042 :EIG00061: 1.7564262 1.7744467 1.8146439 1.9698064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125097 0.178399 2.00000000 :BAN00025: 25 0.140725 0.207432 2.00000000 :BAN00026: 26 0.182012 0.245663 2.00000000 :BAN00027: 27 0.209286 0.251996 2.00000000 :BAN00028: 28 0.217491 0.298428 2.00000000 :BAN00029: 29 0.223666 0.316599 2.00000000 :BAN00030: 30 0.232013 0.349506 1.95525960 :BAN00031: 31 0.288345 0.367015 1.88884319 :BAN00032: 32 0.288444 0.371045 1.86202143 :BAN00033: 33 0.323858 0.460591 0.18076624 :BAN00034: 34 0.324609 0.484734 0.11310954 :BAN00035: 35 0.404314 0.577974 0.00000000 :BAN00036: 36 0.404338 0.578105 0.00000000 :BAN00037: 37 0.614603 0.793000 0.00000000 :BAN00038: 38 0.626747 0.816529 0.00000000 :BAN00039: 39 0.691326 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2643 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.502179 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768510 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131009 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526557678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443752908 Ry :2S 001: 2S -59.370458193 Ry :2PP001: 2P* -51.072428778 Ry :2P 001: 2P -50.155026168 Ry :3S 001: 3S -6.038008590 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.447 0.000 0.000 549.447 :1S 002: 1S -860.283042500 Ry :2S 002: 2S -108.414974596 Ry :2PP002: 2P* -96.771586665 Ry :2P 002: 2P -94.084294452 Ry :3S 002: 3S -13.171702744 Ry :3PP002: 3P* -9.260649268 Ry :3P 002: 3P -8.891593232 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963161 0.000000 14883.123966 14889.087127 :RTO002: 2 39.158873 0.000000 34991.582848 35030.741721 :RTO003: 3 13.991733 0.000000 0.000000 13.991733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504554 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191704 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001652 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0001652 for atom 1 spin 1) 0.0000607 :BIG check (qbig,qrms,qtot) 0.551D-04 0.677D-04 0.607D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.137D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.501D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.234D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.179D+01 :INFO : Block 4 0.196D+01 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 1.0319 Expected 0.0267 Next 0.0220 All 1.0342 :INFO : Bounds 0.501D-01 0.200D+00 0.454D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.295 RED 1.032 PRED 0.027 NEXT 0.022 :INFO : DMIXM and Projections 0.501D-01 0.220D-01 :DIRP : |BROYD|= 0.460D-04 |PRATT|= 0.841D-04 ANGLE= 157.8 DEGREES :DIRB : |BROYD|= 0.185D-03 |PRATT|= 0.389D-03 ANGLE= 161.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534714 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553100 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487826 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.186 0.000 0.000 -146.186 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.186 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.186000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE454:454. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52515 *10**21 V / m**2 V20 TOT/SRF= 0.45479 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26258 0.00000 0.00000 -0.26258 0.00000 0.00000 0.00000 -0.26258 0.00000 0.00000 -0.26258 0.00000 0.00000 0.00000 0.52515 0.00000 0.00000 0.52515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75409 *10**21 V / m**2 V20 TOT/SRF= -4.11717 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37705 0.00000 0.00000 2.37705 0.00000 0.00000 0.00000 2.37705 0.00000 0.00000 2.37705 0.00000 0.00000 0.00000 -4.75409 0.00000 0.00000 -4.75409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.701 0.000 0.000 -695.701 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391588E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391588E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058152E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058152E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545375E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545375E-02 :DEN : DENSITY INTEGRALS = -5974.759452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46611 v5,v5c,v5x -1.36826 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503920 -3.5503920 -3.5424137 -3.5424137 -3.5410193 :EIG00006: -3.5392097 -2.9736841 -2.9733164 -2.1787314 -2.1786790 :EIG00011: -2.1781442 -2.1779896 -2.1772085 -2.1772085 -2.1770763 :EIG00016: -2.1770763 -2.1760875 -2.1760502 -0.4963211 -0.3971059 :EIG00021: -0.0042592 0.0928720 0.1389169 0.1389169 0.1748508 :EIG00026: 0.2345693 0.2345693 0.2747208 0.2942041 0.3495051 :EIG00031: 0.3573556 0.3573556 0.3964657 0.4764571 0.5779735 :EIG00036: 0.5779735 0.6146030 0.7296680 0.7630356 0.8250630 :EIG00041: 0.8250630 0.8257660 0.9270740 1.0975108 1.1368271 :EIG00046: 1.1368271 1.1624606 1.2066566 1.2195497 1.2195497 :EIG00051: 1.3338885 1.3739580 1.5010043 1.5082456 1.5082456 :EIG00056: 1.6336861 1.6336861 1.6419308 1.7083040 1.7083040 :EIG00061: 1.7564257 1.7744463 1.8146441 1.9698065 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125096 0.178398 2.00000000 :BAN00025: 25 0.140724 0.207431 2.00000000 :BAN00026: 26 0.182012 0.245662 2.00000000 :BAN00027: 27 0.209286 0.251996 2.00000000 :BAN00028: 28 0.217490 0.298427 2.00000000 :BAN00029: 29 0.223666 0.316598 2.00000000 :BAN00030: 30 0.232012 0.349506 1.95526049 :BAN00031: 31 0.288345 0.367015 1.88884112 :BAN00032: 32 0.288443 0.371045 1.86202100 :BAN00033: 33 0.323857 0.460591 0.18076757 :BAN00034: 34 0.324608 0.484734 0.11310981 :BAN00035: 35 0.404313 0.577974 0.00000000 :BAN00036: 36 0.404337 0.578104 0.00000000 :BAN00037: 37 0.614603 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816529 0.00000000 :BAN00039: 39 0.691326 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156078 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2643 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.501845 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768508 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131008 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526583909 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443752384 Ry :2S 001: 2S -59.370457805 Ry :2PP001: 2P* -51.072428374 Ry :2P 001: 2P -50.155025766 Ry :3S 001: 3S -6.038008653 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.493 0.000 0.000 549.493 :1S 002: 1S -860.283040954 Ry :2S 002: 2S -108.414973642 Ry :2PP002: 2P* -96.771585586 Ry :2P 002: 2P -94.084293390 Ry :3S 002: 3S -13.171703416 Ry :3PP002: 3P* -9.260649937 Ry :3P 002: 3P -8.891593924 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963164 0.000000 14883.123861 14889.087025 :RTO002: 2 39.158894 0.000000 34991.582761 35030.741655 :RTO003: 3 13.991731 0.000000 0.000000 13.991731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504545 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552705 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487827 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534714 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553100 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487826 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000129 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000046 :DIS : CHARGE DISTANCE ( 0.0001691 for atom 1 spin 1) 0.0000622 :BIG check (qbig,qrms,qtot) 0.564D-04 0.693D-04 0.622D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.141D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.513D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.555D+00 :INFO : Block 3 0.180D+01 :INFO : Block 4 0.200D+01 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 1.0248 Expected 0.0220 Next 0.0210 All 1.0237 :INFO : Bounds 0.489D-01 0.200D+00 0.476D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.234 RED 1.025 PRED 0.022 NEXT 0.021 :INFO : DMIXM and Projections 0.489D-01 0.210D-01 :DIRP : |BROYD|= 0.245D-04 |PRATT|= 0.831D-04 ANGLE= 163.4 DEGREES :DIRB : |BROYD|= 0.101D-03 |PRATT|= 0.389D-03 ANGLE= 163.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553099 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487823 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279408 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.208 0.000 0.000 -146.208 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.208 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.208000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE455:455. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52506 *10**21 V / m**2 V20 TOT/SRF= 0.45472 -0.00873 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26253 0.00000 0.00000 -0.26253 0.00000 0.00000 0.00000 -0.26253 0.00000 0.00000 -0.26253 0.00000 0.00000 0.00000 0.52506 0.00000 0.00000 0.52506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75419 *10**21 V / m**2 V20 TOT/SRF= -4.11725 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37710 0.00000 0.00000 2.37710 0.00000 0.00000 0.00000 2.37710 0.00000 0.00000 2.37710 0.00000 0.00000 0.00000 -4.75419 0.00000 0.00000 -4.75419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.728 0.000 0.000 -695.728 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.308 0.000 0.000 -16.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391682E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391682E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058159E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545389E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545389E-02 :DEN : DENSITY INTEGRALS = -5974.759468 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54082 -0.46611 v5,v5c,v5x -1.36826 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503917 -3.5503917 -3.5424134 -3.5424134 -3.5410197 :EIG00006: -3.5392101 -2.9736840 -2.9733163 -2.1787314 -2.1786790 :EIG00011: -2.1781442 -2.1779896 -2.1772085 -2.1772085 -2.1770763 :EIG00016: -2.1770763 -2.1760875 -2.1760502 -0.4963213 -0.3971061 :EIG00021: -0.0042592 0.0928720 0.1389168 0.1389168 0.1748511 :EIG00026: 0.2345692 0.2345692 0.2747205 0.2942037 0.3495053 :EIG00031: 0.3573556 0.3573556 0.3964661 0.4764571 0.5779735 :EIG00036: 0.5779735 0.6146029 0.7296680 0.7630354 0.8250631 :EIG00041: 0.8250631 0.8257658 0.9270740 1.0975110 1.1368271 :EIG00046: 1.1368271 1.1624605 1.2066566 1.2195497 1.2195497 :EIG00051: 1.3338886 1.3739580 1.5010043 1.5082456 1.5082456 :EIG00056: 1.6336862 1.6336862 1.6419307 1.7083040 1.7083040 :EIG00061: 1.7564255 1.7744462 1.8146442 1.9698066 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125096 0.178398 2.00000000 :BAN00025: 25 0.140724 0.207431 2.00000000 :BAN00026: 26 0.182012 0.245662 2.00000000 :BAN00027: 27 0.209286 0.251996 2.00000000 :BAN00028: 28 0.217490 0.298427 2.00000000 :BAN00029: 29 0.223666 0.316598 2.00000000 :BAN00030: 30 0.232012 0.349506 1.95526107 :BAN00031: 31 0.288345 0.367015 1.88883970 :BAN00032: 32 0.288443 0.371045 1.86202067 :BAN00033: 33 0.323857 0.460591 0.18076855 :BAN00034: 34 0.324608 0.484734 0.11311000 :BAN00035: 35 0.404313 0.577973 0.00000000 :BAN00036: 36 0.404337 0.578104 0.00000000 :BAN00037: 37 0.614603 0.792999 0.00000000 :BAN00038: 38 0.626747 0.816529 0.00000000 :BAN00039: 39 0.691326 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2643 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.501649 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849497 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768503 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131008 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000003 :SUM : SUM OF EIGENVALUES = -94.526583860 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443752320 Ry :2S 001: 2S -59.370457665 Ry :2PP001: 2P* -51.072428245 Ry :2P 001: 2P -50.155025636 Ry :3S 001: 3S -6.038008566 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.512 0.000 0.000 549.512 :1S 002: 1S -860.283040076 Ry :2S 002: 2S -108.414972993 Ry :2PP002: 2P* -96.771584888 Ry :2P 002: 2P -94.084292698 Ry :3S 002: 3S -13.171703417 Ry :3PP002: 3P* -9.260649938 Ry :3P 002: 3P -8.891593935 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963165 0.000000 14883.123824 14889.086989 :RTO002: 2 39.158898 0.000000 34991.582725 35030.741623 :RTO003: 3 13.991731 0.000000 0.000000 13.991731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504550 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191690 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553099 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487823 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001704 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000132 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0001704 for atom 1 spin 1) 0.0000629 :BIG check (qbig,qrms,qtot) 0.568D-04 0.698D-04 0.629D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.143D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.519D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.227D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.181D+01 :INFO : Block 4 0.203D+01 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 1.0132 Expected 0.0210 Next 0.0188 All 1.0125 :INFO : Bounds 0.483D-01 0.200D+00 0.531D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.174 RED 1.013 PRED 0.021 NEXT 0.019 :INFO : DMIXM and Projections 0.483D-01 0.188D-01 :DIRP : |BROYD|= 0.404D-04 |PRATT|= 0.821D-04 ANGLE= 11.6 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.388D-03 ANGLE= 12.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553097 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487818 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191724 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279407 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.216 0.000 0.000 -146.216 partial forces :FOR003: 3.ATOM 16.308 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.216 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.308 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.216000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.308000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE456:456. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52490 *10**21 V / m**2 V20 TOT/SRF= 0.45458 -0.00874 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26245 0.00000 0.00000 -0.26245 0.00000 0.00000 0.00000 -0.26245 0.00000 0.00000 -0.26245 0.00000 0.00000 0.00000 0.52490 0.00000 0.00000 0.52490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75394 *10**21 V / m**2 V20 TOT/SRF= -4.11703 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37697 0.00000 0.00000 2.37697 0.00000 0.00000 0.00000 2.37697 0.00000 0.00000 2.37697 0.00000 0.00000 0.00000 -4.75394 0.00000 0.00000 -4.75394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 0.05523 0.00000 0.00000 0.05523 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.715 0.000 0.000 -695.715 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.306 0.000 0.000 -16.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391518E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4391518E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058157E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058157E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545356E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545356E-02 :DEN : DENSITY INTEGRALS = -5974.759362 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60062 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54083 -0.46611 v5,v5c,v5x -1.36826 -0.60062 -0.76765 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503940 -3.5503940 -3.5424157 -3.5424157 -3.5410200 :EIG00006: -3.5392104 -2.9736835 -2.9733158 -2.1787317 -2.1786793 :EIG00011: -2.1781445 -2.1779899 -2.1772089 -2.1772089 -2.1770767 :EIG00016: -2.1770767 -2.1760879 -2.1760506 -0.4963216 -0.3971063 :EIG00021: -0.0042595 0.0928708 0.1389161 0.1389161 0.1748490 :EIG00026: 0.2345687 0.2345687 0.2747203 0.2942035 0.3495031 :EIG00031: 0.3573548 0.3573548 0.3964636 0.4764568 0.5779730 :EIG00036: 0.5779730 0.6146028 0.7296672 0.7630355 0.8250628 :EIG00041: 0.8250628 0.8257661 0.9270739 1.0975111 1.1368271 :EIG00046: 1.1368271 1.1624606 1.2066565 1.2195496 1.2195496 :EIG00051: 1.3338884 1.3739578 1.5010040 1.5082454 1.5082454 :EIG00056: 1.6336860 1.6336860 1.6419304 1.7083037 1.7083037 :EIG00061: 1.7564258 1.7744462 1.8146435 1.9698067 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125095 0.178398 2.00000000 :BAN00025: 25 0.140724 0.207431 2.00000000 :BAN00026: 26 0.182011 0.245661 2.00000000 :BAN00027: 27 0.209284 0.251994 2.00000000 :BAN00028: 28 0.217489 0.298426 2.00000000 :BAN00029: 29 0.223665 0.316597 2.00000000 :BAN00030: 30 0.232012 0.349504 1.95525827 :BAN00031: 31 0.288344 0.367014 1.88884690 :BAN00032: 32 0.288442 0.371044 1.86202256 :BAN00033: 33 0.323856 0.460590 0.18076386 :BAN00034: 34 0.324607 0.484733 0.11310841 :BAN00035: 35 0.404312 0.577973 0.00000000 :BAN00036: 36 0.404336 0.578104 0.00000000 :BAN00037: 37 0.614603 0.792999 0.00000000 :BAN00038: 38 0.626746 0.816529 0.00000000 :BAN00039: 39 0.691326 0.863245 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43074 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2643 1.2158 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.502197 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768512 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619167 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131008 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526631414 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443753999 Ry :2S 001: 2S -59.370459656 Ry :2PP001: 2P* -51.072430201 Ry :2P 001: 2P -50.155027596 Ry :3S 001: 3S -6.038010271 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.498 0.000 0.000 549.498 :1S 002: 1S -860.283040623 Ry :2S 002: 2S -108.414973509 Ry :2PP002: 2P* -96.771585413 Ry :2P 002: 2P -94.084293222 Ry :3S 002: 3S -13.171703769 Ry :3PP002: 3P* -9.260650290 Ry :3P 002: 3P -8.891594284 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963167 0.000000 14883.123852 14889.087019 :RTO002: 2 39.158902 0.000000 34991.582739 35030.741641 :RTO003: 3 13.991729 0.000000 0.000000 13.991729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504459 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552785 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487808 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191675 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553097 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487818 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191724 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001631 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000135 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0001631 for atom 1 spin 1) 0.0000610 :BIG check (qbig,qrms,qtot) 0.544D-04 0.669D-04 0.610D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.139D-02 % :CHARG: CLM CHARGE TOTAL 3.07252 DISTAN 0.507D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.554D+00 :INFO : Block 3 0.182D+01 :INFO : Block 4 0.207D+01 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 0.9766 Expected 0.0188 Next 0.0180 All 0.9765 :INFO : Bounds 0.495D-01 0.200D+00 0.556D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 4.117 RED 0.977 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.495D-01 0.180D-01 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.809D-04 ANGLE= 11.7 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.388D-03 ANGLE= 12.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534669 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553133 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487767 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.217 0.000 0.000 -146.217 partial forces :FOR003: 3.ATOM 16.306 0.000 0.000 -16.306 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 -146.217 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.306 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 -146.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.306000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE457:457. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52347 *10**21 V / m**2 V20 TOT/SRF= 0.45334 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26174 0.00000 0.00000 -0.26174 0.00000 0.00000 0.00000 -0.26174 0.00000 0.00000 -0.26174 0.00000 0.00000 0.00000 0.52347 0.00000 0.00000 0.52347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75238 *10**21 V / m**2 V20 TOT/SRF= -4.11568 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37619 0.00000 0.00000 2.37619 0.00000 0.00000 0.00000 2.37619 0.00000 0.00000 2.37619 0.00000 0.00000 0.00000 -4.75238 0.00000 0.00000 -4.75238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.631 0.000 0.000 -695.631 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.300 0.000 0.000 -16.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058192E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058192E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545157E-02 :DEN : DENSITY INTEGRALS = -5974.758963 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54083 -0.46611 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504021 -3.5504021 -3.5424238 -3.5424238 -3.5410150 :EIG00006: -3.5392054 -2.9736818 -2.9733141 -2.1787356 -2.1786832 :EIG00011: -2.1781484 -2.1779938 -2.1772133 -2.1772133 -2.1770811 :EIG00016: -2.1770811 -2.1760924 -2.1760550 -0.4963236 -0.3971082 :EIG00021: -0.0042611 0.0928658 0.1389148 0.1389148 0.1748402 :EIG00026: 0.2345670 0.2345670 0.2747225 0.2942065 0.3494950 :EIG00031: 0.3573533 0.3573533 0.3964538 0.4764543 0.5779716 :EIG00036: 0.5779716 0.6146014 0.7296637 0.7630372 0.8250606 :EIG00041: 0.8250606 0.8257677 0.9270732 1.0975109 1.1368267 :EIG00046: 1.1368267 1.1624613 1.2066552 1.2195483 1.2195483 :EIG00051: 1.3338866 1.3739564 1.5010024 1.5082436 1.5082436 :EIG00056: 1.6336846 1.6336846 1.6419293 1.7083024 1.7083024 :EIG00061: 1.7564277 1.7744463 1.8146400 1.9698067 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125092 0.178396 2.00000000 :BAN00025: 25 0.140723 0.207429 2.00000000 :BAN00026: 26 0.182008 0.245660 2.00000000 :BAN00027: 27 0.209277 0.251989 2.00000000 :BAN00028: 28 0.217488 0.298428 2.00000000 :BAN00029: 29 0.223661 0.316599 2.00000000 :BAN00030: 30 0.232009 0.349496 1.95524563 :BAN00031: 31 0.288342 0.367012 1.88888162 :BAN00032: 32 0.288439 0.371042 1.86203021 :BAN00033: 33 0.323855 0.460589 0.18073893 :BAN00034: 34 0.324606 0.484730 0.11310361 :BAN00035: 35 0.404311 0.577972 0.00000000 :BAN00036: 36 0.404334 0.578102 0.00000000 :BAN00037: 37 0.614601 0.792998 0.00000000 :BAN00038: 38 0.626746 0.816526 0.00000000 :BAN00039: 39 0.691325 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156098 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2644 1.2159 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.505966 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849494 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768601 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619164 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131010 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526821690 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443753763 Ry :2S 001: 2S -59.370462115 Ry :2PP001: 2P* -51.072432307 Ry :2P 001: 2P -50.155029732 Ry :3S 001: 3S -6.038014165 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.411 0.000 0.000 549.411 :1S 002: 1S -860.283045200 Ry :2S 002: 2S -108.414978160 Ry :2PP002: 2P* -96.771590061 Ry :2P 002: 2P -94.084297870 Ry :3S 002: 3S -13.171708059 Ry :3PP002: 3P* -9.260654568 Ry :3P 002: 3P -8.891598549 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963169 0.000000 14883.123802 14889.086970 :RTO002: 2 39.158970 0.000000 34991.582792 35030.741761 :RTO003: 3 13.991720 0.000000 0.000000 13.991720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504286 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487810 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534669 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553133 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487767 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000117 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000123 :DIS : CHARGE DISTANCE ( 0.0001432 for atom 1 spin 1) 0.0000557 :BIG check (qbig,qrms,qtot) 0.477D-04 0.589D-04 0.557D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.120D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.438D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.182D+01 :INFO : Block 4 0.211D+01 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 0.8617 Expected 0.0180 Next 0.0210 All 0.8632 :INFO : Bounds 0.573D-01 0.200D+00 0.476D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 4.063 RED 0.862 PRED 0.018 NEXT 0.021 :INFO : DMIXM and Projections 0.573D-01 0.210D-01 :DIRP : |BROYD|= 0.676D-05 |PRATT|= 0.796D-04 ANGLE= 15.7 DEGREES :DIRB : |BROYD|= 0.347D-04 |PRATT|= 0.388D-03 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534659 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487768 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.220 0.000 0.000 -146.220 partial forces :FOR003: 3.ATOM 16.300 0.000 0.000 -16.300 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.220 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.300 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.220000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.300000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE458:458. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52334 *10**21 V / m**2 V20 TOT/SRF= 0.45322 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26167 0.00000 0.00000 -0.26167 0.00000 0.00000 0.00000 -0.26167 0.00000 0.00000 -0.26167 0.00000 0.00000 0.00000 0.52334 0.00000 0.00000 0.52334 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75231 *10**21 V / m**2 V20 TOT/SRF= -4.11562 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37615 0.00000 0.00000 2.37615 0.00000 0.00000 0.00000 2.37615 0.00000 0.00000 2.37615 0.00000 0.00000 0.00000 -4.75231 0.00000 0.00000 -4.75231 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.610 0.000 0.000 -695.610 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390547E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390547E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058199E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058199E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545162E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545162E-02 :DEN : DENSITY INTEGRALS = -5974.759029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07472 0.54083 -0.46611 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504013 -3.5504013 -3.5424230 -3.5424230 -3.5410136 :EIG00006: -3.5392040 -2.9736825 -2.9733148 -2.1787354 -2.1786830 :EIG00011: -2.1781482 -2.1779936 -2.1772131 -2.1772131 -2.1770809 :EIG00016: -2.1770809 -2.1760922 -2.1760548 -0.4963233 -0.3971081 :EIG00021: -0.0042609 0.0928664 0.1389155 0.1389155 0.1748410 :EIG00026: 0.2345675 0.2345675 0.2747232 0.2942076 0.3494958 :EIG00031: 0.3573540 0.3573540 0.3964546 0.4764543 0.5779720 :EIG00036: 0.5779720 0.6146015 0.7296642 0.7630375 0.8250606 :EIG00041: 0.8250606 0.8257679 0.9270733 1.0975105 1.1368267 :EIG00046: 1.1368267 1.1624613 1.2066551 1.2195483 1.2195483 :EIG00051: 1.3338865 1.3739565 1.5010025 1.5082435 1.5082435 :EIG00056: 1.6336845 1.6336845 1.6419298 1.7083026 1.7083026 :EIG00061: 1.7564277 1.7744465 1.8146401 1.9698064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125092 0.178397 2.00000000 :BAN00025: 25 0.140723 0.207429 2.00000000 :BAN00026: 26 0.182009 0.245660 2.00000000 :BAN00027: 27 0.209278 0.251989 2.00000000 :BAN00028: 28 0.217489 0.298429 2.00000000 :BAN00029: 29 0.223662 0.316599 2.00000000 :BAN00030: 30 0.232009 0.349497 1.95524799 :BAN00031: 31 0.288343 0.367013 1.88888706 :BAN00032: 32 0.288440 0.371043 1.86203447 :BAN00033: 33 0.323856 0.460589 0.18074358 :BAN00034: 34 0.324607 0.484730 0.11310646 :BAN00035: 35 0.404311 0.577972 0.00000000 :BAN00036: 36 0.404335 0.578103 0.00000000 :BAN00037: 37 0.614602 0.792998 0.00000000 :BAN00038: 38 0.626745 0.816527 0.00000000 :BAN00039: 39 0.691325 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84241 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156091 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2644 1.2159 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.506126 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768610 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131010 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526792635 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443752544 Ry :2S 001: 2S -59.370460973 Ry :2PP001: 2P* -51.072431155 Ry :2P 001: 2P -50.155028581 Ry :3S 001: 3S -6.038013118 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.399 0.000 0.000 549.399 :1S 002: 1S -860.283044770 Ry :2S 002: 2S -108.414977785 Ry :2PP002: 2P* -96.771589674 Ry :2P 002: 2P -94.084297485 Ry :3S 002: 3S -13.171707862 Ry :3PP002: 3P* -9.260654372 Ry :3P 002: 3P -8.891598357 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963165 0.000000 14883.123785 14889.086949 :RTO002: 2 39.158968 0.000000 34991.582782 35030.741750 :RTO003: 3 13.991724 0.000000 0.000000 13.991724 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552835 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487830 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534659 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487768 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001458 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000116 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000107 :DIS : CHARGE DISTANCE ( 0.0001458 for atom 1 spin 1) 0.0000560 :BIG check (qbig,qrms,qtot) 0.486D-04 0.599D-04 0.560D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.119D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.436D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.553D+00 :INFO : Block 3 0.183D+01 :INFO : Block 4 0.215D+01 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.9955 Expected 0.0210 Next 0.0179 All 0.9961 :INFO : Bounds 0.575D-01 0.200D+00 0.559D+01 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 4.011 RED 0.996 PRED 0.021 NEXT 0.018 :INFO : DMIXM and Projections 0.575D-01 0.179D-01 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.785D-04 ANGLE= 9.7 DEGREES :DIRB : |BROYD|= 0.515D-03 |PRATT|= 0.388D-03 ANGLE= 11.8 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534655 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487758 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.211 0.000 0.000 -146.211 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.211 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.211000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE459:459. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34415E+00 :EFG001: EFG = 0.52243 *10**21 V / m**2 V20 TOT/SRF= 0.45244 -0.00875 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26121 0.00000 0.00000 -0.26121 0.00000 0.00000 0.00000 -0.26121 0.00000 0.00000 -0.26121 0.00000 0.00000 0.00000 0.52243 0.00000 0.00000 0.52243 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.75147 *10**21 V / m**2 V20 TOT/SRF= -4.11490 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37574 0.00000 0.00000 2.37574 0.00000 0.00000 0.00000 2.37574 0.00000 0.00000 2.37574 0.00000 0.00000 0.00000 -4.75147 0.00000 0.00000 -4.75147 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51434E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.519 0.000 0.000 -695.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.302 0.000 0.000 -16.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390091E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4390091E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058217E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058217E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545109E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545109E-02 :DEN : DENSITY INTEGRALS = -5974.758977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54082 -0.60061 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54082 -0.46611 v5,v5c,v5x -1.36827 -0.60061 -0.76766 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504045 -3.5504045 -3.5424263 -3.5424263 -3.5410106 :EIG00006: -3.5392009 -2.9736836 -2.9733160 -2.1787351 -2.1786826 :EIG00011: -2.1781479 -2.1779933 -2.1772131 -2.1772131 -2.1770809 :EIG00016: -2.1770809 -2.1760922 -2.1760548 -0.4963230 -0.3971079 :EIG00021: -0.0042612 0.0928652 0.1389160 0.1389160 0.1748380 :EIG00026: 0.2345678 0.2345678 0.2747248 0.2942098 0.3494928 :EIG00031: 0.3573541 0.3573541 0.3964507 0.4764534 0.5779719 :EIG00036: 0.5779719 0.6146015 0.7296634 0.7630386 0.8250597 :EIG00041: 0.8250597 0.8257692 0.9270732 1.0975096 1.1368268 :EIG00046: 1.1368268 1.1624615 1.2066546 1.2195480 1.2195480 :EIG00051: 1.3338859 1.3739567 1.5010022 1.5082428 1.5082428 :EIG00056: 1.6336838 1.6336838 1.6419306 1.7083024 1.7083024 :EIG00061: 1.7564286 1.7744473 1.8146386 1.9698059 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125092 0.178397 2.00000000 :BAN00025: 25 0.140724 0.207429 2.00000000 :BAN00026: 26 0.182008 0.245661 2.00000000 :BAN00027: 27 0.209275 0.251988 2.00000000 :BAN00028: 28 0.217489 0.298430 2.00000000 :BAN00029: 29 0.223661 0.316601 2.00000000 :BAN00030: 30 0.232009 0.349494 1.95524047 :BAN00031: 31 0.288344 0.367013 1.88889611 :BAN00032: 32 0.288440 0.371043 1.86203215 :BAN00033: 33 0.323856 0.460589 0.18072890 :BAN00034: 34 0.324607 0.484729 0.11310238 :BAN00035: 35 0.404311 0.577972 0.00000000 :BAN00036: 36 0.404335 0.578103 0.00000000 :BAN00037: 37 0.614602 0.792998 0.00000000 :BAN00038: 38 0.626745 0.816526 0.00000000 :BAN00039: 39 0.691324 0.863244 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84240 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156094 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3570 1.2644 1.2159 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1567 0.2692 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.507957 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849495 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.768661 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131011 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526814700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443753769 Ry :2S 001: 2S -59.370463068 Ry :2PP001: 2P* -51.072433160 Ry :2P 001: 2P -50.155030593 Ry :3S 001: 3S -6.038014435 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.331 0.000 0.000 549.331 :1S 002: 1S -860.283044132 Ry :2S 002: 2S -108.414977294 Ry :2PP002: 2P* -96.771589159 Ry :2P 002: 2P -94.084296973 Ry :3S 002: 3S -13.171707705 Ry :3PP002: 3P* -9.260654221 Ry :3P 002: 3P -8.891598213 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963156 0.000000 14883.123803 14889.086960 :RTO002: 2 39.158968 0.000000 34991.582776 35030.741744 :RTO003: 3 13.991729 0.000000 0.000000 13.991729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1552861 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534655 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487758 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191761 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001326 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000105 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000098 :DIS : CHARGE DISTANCE ( 0.0001326 for atom 1 spin 1) 0.0000510 :BIG check (qbig,qrms,qtot) 0.442D-04 0.545D-04 0.510D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.110D-02 % :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.401D-02 % :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Block 1 0.230D+01 :INFO : Block 2 0.523D+00 :INFO : Block 3 0.300D+01 :INFO : Block 4 0.488D+01 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 0.9200 Expected 0.0179 Next 0.0388 All 0.9208 :INFO : Bounds 0.625D-01 0.200D+00 0.258D+01 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 0.920 PRED 0.018 NEXT 0.039 :INFO : DMIXM and Projections 0.625D-01 0.388D-01 :DIRP : |BROYD|= 0.140D-02 |PRATT|= 0.859D-04 ANGLE= 10.2 DEGREES :DIRB : |BROYD|= 0.602D-02 |PRATT|= 0.389D-03 ANGLE= 12.0 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553302 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487626 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191785 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279410 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.188 0.000 0.000 -146.188 partial forces :FOR003: 3.ATOM 16.302 0.000 0.000 -16.302 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.188 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.302 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.188000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.302000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE460:460. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51221 *10**21 V / m**2 V20 TOT/SRF= 0.44359 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25611 0.00000 0.00000 -0.25611 0.00000 0.00000 0.00000 -0.25611 0.00000 0.00000 -0.25611 0.00000 0.00000 0.00000 0.51221 0.00000 0.00000 0.51221 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74195 *10**21 V / m**2 V20 TOT/SRF= -4.10665 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37098 0.00000 0.00000 2.37098 0.00000 0.00000 0.00000 2.37098 0.00000 0.00000 2.37098 0.00000 0.00000 0.00000 -4.74195 0.00000 0.00000 -4.74195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11050 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11050 0.00000 0.00000 -0.11050 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.570 0.000 0.000 -694.570 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058435E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058435E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544428E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544428E-02 :DEN : DENSITY INTEGRALS = -5974.758088 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36829 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504443 -3.5504443 -3.5424662 -3.5424662 -3.5409760 :EIG00006: -3.5391664 -2.9736923 -2.9733246 -2.1787355 -2.1786831 :EIG00011: -2.1781487 -2.1779941 -2.1772168 -2.1772168 -2.1770846 :EIG00016: -2.1770846 -2.1760962 -2.1760589 -0.4963215 -0.3971072 :EIG00021: -0.0042651 0.0928484 0.1389192 0.1389192 0.1748002 :EIG00026: 0.2345688 0.2345688 0.2747418 0.2942348 0.3494553 :EIG00031: 0.3573531 0.3573531 0.3964031 0.4764430 0.5779697 :EIG00036: 0.5779697 0.6146003 0.7296529 0.7630514 0.8250495 :EIG00041: 0.8250495 0.8257835 0.9270718 1.0975008 1.1368272 :EIG00046: 1.1368272 1.1624641 1.2066487 1.2195443 1.2195443 :EIG00051: 1.3338780 1.3739566 1.5009982 1.5082347 1.5082347 :EIG00056: 1.6336759 1.6336759 1.6419375 1.7082993 1.7082993 :EIG00061: 1.7564395 1.7744548 1.8146207 1.9698009 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178397 2.00000000 :BAN00025: 25 0.140726 0.207425 2.00000000 :BAN00026: 26 0.182002 0.245662 2.00000000 :BAN00027: 27 0.209246 0.251964 2.00000000 :BAN00028: 28 0.217489 0.298447 2.00000000 :BAN00029: 29 0.223659 0.316615 2.00000000 :BAN00030: 30 0.232004 0.349456 1.95517330 :BAN00031: 31 0.288346 0.367012 1.88908072 :BAN00032: 32 0.288434 0.371043 1.86206483 :BAN00033: 33 0.323856 0.460584 0.18060281 :BAN00034: 34 0.324607 0.484716 0.11307834 :BAN00035: 35 0.404306 0.577970 0.00000000 :BAN00036: 36 0.404330 0.578100 0.00000000 :BAN00037: 37 0.614600 0.792995 0.00000000 :BAN00038: 38 0.626740 0.816521 0.00000000 :BAN00039: 39 0.691319 0.863241 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156133 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3568 1.2646 1.2160 2.3898 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0974 0.4138 0.1356 6.1568 0.2691 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.529326 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849482 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6053 0.1385 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.769214 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1211 0.3113 0.1606 0.0644 0.1868 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131022 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527204528 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5426856942 = 26.1650978198 sum_i Sigma_oo(i)*n(i)/2= 81.815877524 *n/2= 81.8942255024 :EORB -0.639664609572 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443765791 Ry :2S 001: 2S -59.370485813 Ry :2PP001: 2P* -51.072454721 Ry :2P 001: 2P -50.155052255 Ry :3S 001: 3S -6.038031032 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.598 0.000 0.000 548.598 :1S 002: 1S -860.283043472 Ry :2S 002: 2S -108.414977727 Ry :2PP002: 2P* -96.771589430 Ry :2P 002: 2P -94.084297268 Ry :3S 002: 3S -13.171710020 Ry :3PP002: 3P* -9.260656583 Ry :3P 002: 3P -8.891600613 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963082 0.000000 14883.123940 14889.087022 :RTO002: 2 39.159023 0.000000 34991.582800 35030.741822 :RTO003: 3 13.991767 0.000000 0.000000 13.991767 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503721 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553249 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487689 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553302 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487626 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191785 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000148 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000086 :DIS : CHARGE DISTANCE ( 0.0000148 for atom 1 spin 1) 0.0000106 :BIG check (qbig,qrms,qtot) 0.494D-05 0.778D-05 0.106D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.105D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.121D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.214D+01 :INFO : Block 2 0.544D+00 :INFO : Block 3 0.210D+01 :INFO : Block 4 0.235D+01 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.0711 Expected 0.0388 Next 0.9971 All 0.0353 :INFO : Bounds 0.125D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.956 RED 0.071 PRED 0.039 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.119D-04 ANGLE= 4.9 DEGREES :DIRB : |BROYD|= 0.234D-04 |PRATT|= 0.220D-04 ANGLE= 6.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534591 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487634 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.279417 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.972 0.000 0.000 -145.972 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.972 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.972000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE461:461. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51181 *10**21 V / m**2 V20 TOT/SRF= 0.44324 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25590 0.00000 0.00000 -0.25590 0.00000 0.00000 0.00000 -0.25590 0.00000 0.00000 -0.25590 0.00000 0.00000 0.00000 0.51181 0.00000 0.00000 0.51181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74181 *10**21 V / m**2 V20 TOT/SRF= -4.10653 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37091 0.00000 0.00000 2.37091 0.00000 0.00000 0.00000 2.37091 0.00000 0.00000 2.37091 0.00000 0.00000 0.00000 -4.74181 0.00000 0.00000 -4.74181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.599 0.000 0.000 -694.599 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058456E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058456E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544466E-02 :DEN : DENSITY INTEGRALS = -5974.758115 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36829 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504442 -3.5504442 -3.5424661 -3.5424661 -3.5409759 :EIG00006: -3.5391663 -2.9736923 -2.9733247 -2.1787350 -2.1786826 :EIG00011: -2.1781482 -2.1779936 -2.1772163 -2.1772163 -2.1770841 :EIG00016: -2.1770841 -2.1760958 -2.1760584 -0.4963213 -0.3971070 :EIG00021: -0.0042649 0.0928485 0.1389192 0.1389192 0.1748002 :EIG00026: 0.2345689 0.2345689 0.2747419 0.2942348 0.3494554 :EIG00031: 0.3573532 0.3573532 0.3964032 0.4764432 0.5779699 :EIG00036: 0.5779699 0.6146005 0.7296530 0.7630515 0.8250497 :EIG00041: 0.8250497 0.8257835 0.9270720 1.0975009 1.1368273 :EIG00046: 1.1368273 1.1624641 1.2066489 1.2195445 1.2195445 :EIG00051: 1.3338781 1.3739567 1.5009984 1.5082349 1.5082349 :EIG00056: 1.6336761 1.6336761 1.6419376 1.7082993 1.7082993 :EIG00061: 1.7564395 1.7744549 1.8146208 1.9698010 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178397 2.00000000 :BAN00025: 25 0.140726 0.207425 2.00000000 :BAN00026: 26 0.182002 0.245662 2.00000000 :BAN00027: 27 0.209246 0.251965 2.00000000 :BAN00028: 28 0.217489 0.298447 2.00000000 :BAN00029: 29 0.223659 0.316615 2.00000000 :BAN00030: 30 0.232004 0.349456 1.95517320 :BAN00031: 31 0.288346 0.367012 1.88908085 :BAN00032: 32 0.288434 0.371043 1.86206493 :BAN00033: 33 0.323856 0.460584 0.18060278 :BAN00034: 34 0.324607 0.484716 0.11307824 :BAN00035: 35 0.404306 0.577970 0.00000000 :BAN00036: 36 0.404330 0.578100 0.00000000 :BAN00037: 37 0.614600 0.792995 0.00000000 :BAN00038: 38 0.626740 0.816521 0.00000000 :BAN00039: 39 0.691319 0.863242 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2652 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1575 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.563425 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.767047 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529302586 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443765915 Ry :2S 001: 2S -59.370485859 Ry :2PP001: 2P* -51.072454786 Ry :2P 001: 2P -50.155052318 Ry :3S 001: 3S -6.038030922 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.618 0.000 0.000 548.618 :1S 002: 1S -860.283043260 Ry :2S 002: 2S -108.414977389 Ry :2PP002: 2P* -96.771589110 Ry :2P 002: 2P -94.084296946 Ry :3S 002: 3S -13.171709554 Ry :3PP002: 3P* -9.260656116 Ry :3P 002: 3P -8.891600144 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962880 0.000000 14883.123880 14889.086760 :RTO002: 2 39.155223 0.000000 34991.582786 35030.738009 :RTO003: 3 13.991740 0.000000 0.000000 13.991740 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501241 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484134 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534591 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487634 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DIS : CHARGE DISTANCE ( 0.0005043 for atom 1 spin 1) 0.0002924 :BIG check (qbig,qrms,qtot) 0.168D-03 0.243D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.200D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.384D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.209D+01 :INFO : Block 2 0.558D+00 :INFO : Block 3 0.169D+01 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 26.0997 Expected 0.9971 Next 0.0320 All 28.6859 :INFO : Bounds 0.501D-01 0.200D+00 0.313D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.806 RED 26.100 PRED 0.997 NEXT 0.032 :INFO : DMIXM and Projections 0.501D-01 0.320D-01 :DIRP : |BROYD|= 0.971D-05 |PRATT|= 0.109D-03 ANGLE= 60.5 DEGREES :DIRB : |BROYD|= 0.477D-04 |PRATT|= 0.311D-03 ANGLE= 52.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487628 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191780 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.981 0.000 0.000 -145.981 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.981 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.981000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE462:462. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51210 *10**21 V / m**2 V20 TOT/SRF= 0.44350 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25605 0.00000 0.00000 -0.25605 0.00000 0.00000 0.00000 -0.25605 0.00000 0.00000 -0.25605 0.00000 0.00000 0.00000 0.51210 0.00000 0.00000 0.51210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74195 *10**21 V / m**2 V20 TOT/SRF= -4.10665 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37097 0.00000 0.00000 2.37097 0.00000 0.00000 0.00000 2.37097 0.00000 0.00000 2.37097 0.00000 0.00000 0.00000 -4.74195 0.00000 0.00000 -4.74195 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.585 0.000 0.000 -694.585 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384853E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384853E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058447E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058447E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544453E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544453E-02 :DEN : DENSITY INTEGRALS = -5974.758114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36829 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504434 -3.5504434 -3.5424654 -3.5424654 -3.5409758 :EIG00006: -3.5391661 -2.9736924 -2.9733247 -2.1787356 -2.1786831 :EIG00011: -2.1781488 -2.1779942 -2.1772168 -2.1772168 -2.1770846 :EIG00016: -2.1770846 -2.1760963 -2.1760589 -0.4963214 -0.3971072 :EIG00021: -0.0042650 0.0928489 0.1389195 0.1389195 0.1748010 :EIG00026: 0.2345690 0.2345690 0.2747420 0.2942350 0.3494561 :EIG00031: 0.3573535 0.3573535 0.3964040 0.4764431 0.5779699 :EIG00036: 0.5779699 0.6146004 0.7296533 0.7630514 0.8250497 :EIG00041: 0.8250497 0.8257834 0.9270719 1.0975008 1.1368272 :EIG00046: 1.1368272 1.1624640 1.2066488 1.2195444 1.2195444 :EIG00051: 1.3338781 1.3739566 1.5009984 1.5082348 1.5082348 :EIG00056: 1.6336760 1.6336760 1.6419377 1.7082995 1.7082995 :EIG00061: 1.7564393 1.7744549 1.8146209 1.9698009 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125082 0.178397 2.00000000 :BAN00025: 25 0.140726 0.207426 2.00000000 :BAN00026: 26 0.182002 0.245662 2.00000000 :BAN00027: 27 0.209247 0.251965 2.00000000 :BAN00028: 28 0.217490 0.298448 2.00000000 :BAN00029: 29 0.223660 0.316615 2.00000000 :BAN00030: 30 0.232005 0.349457 1.95517427 :BAN00031: 31 0.288346 0.367013 1.88907815 :BAN00032: 32 0.288434 0.371043 1.86206414 :BAN00033: 33 0.323857 0.460584 0.18060450 :BAN00034: 34 0.324608 0.484716 0.11307893 :BAN00035: 35 0.404306 0.577970 0.00000000 :BAN00036: 36 0.404331 0.578100 0.00000000 :BAN00037: 37 0.614600 0.792995 0.00000000 :BAN00038: 38 0.626740 0.816521 0.00000000 :BAN00039: 39 0.691319 0.863242 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2652 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1575 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.563258 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849129 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.767047 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529300330 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443765269 Ry :2S 001: 2S -59.370485172 Ry :2PP001: 2P* -51.072454099 Ry :2P 001: 2P -50.155051632 Ry :3S 001: 3S -6.038030345 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.610 0.000 0.000 548.610 :1S 002: 1S -860.283043723 Ry :2S 002: 2S -108.414977885 Ry :2PP002: 2P* -96.771589602 Ry :2P 002: 2P -94.084297438 Ry :3S 002: 3S -13.171710060 Ry :3PP002: 3P* -9.260656621 Ry :3P 002: 3P -8.891600648 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962877 0.000000 14883.123909 14889.086787 :RTO002: 2 39.155231 0.000000 34991.582794 35030.738025 :RTO003: 3 13.991741 0.000000 0.000000 13.991741 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501276 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191114 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487628 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191780 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003075 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000630 :DIS : CHARGE DISTANCE ( 0.0005029 for atom 1 spin 1) 0.0002912 :BIG check (qbig,qrms,qtot) 0.168D-03 0.242D-03 0.291D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.199D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.382D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.571D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.208D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 0.9949 Expected 0.0320 Next 0.0309 All 0.9939 :INFO : Bounds 0.505D-01 0.200D+00 0.323D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.671 RED 0.995 PRED 0.032 NEXT 0.031 :INFO : DMIXM and Projections 0.505D-01 0.309D-01 :DIRP : |BROYD|= 0.741D-05 |PRATT|= 0.105D-03 ANGLE= 95.2 DEGREES :DIRB : |BROYD|= 0.210D-04 |PRATT|= 0.310D-03 ANGLE= 134.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534593 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487637 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273579 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.975 0.000 0.000 -145.975 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.975 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.975000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE463:463. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.51179 *10**21 V / m**2 V20 TOT/SRF= 0.44323 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25590 0.00000 0.00000 -0.25590 0.00000 0.00000 0.00000 -0.25590 0.00000 0.00000 -0.25590 0.00000 0.00000 0.00000 0.51179 0.00000 0.00000 0.51179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74185 *10**21 V / m**2 V20 TOT/SRF= -4.10656 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37093 0.00000 0.00000 2.37093 0.00000 0.00000 0.00000 2.37093 0.00000 0.00000 2.37093 0.00000 0.00000 0.00000 -4.74185 0.00000 0.00000 -4.74185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 0.05525 0.00000 0.00000 0.05525 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.614 0.000 0.000 -694.614 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384855E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384855E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544476E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544476E-02 :DEN : DENSITY INTEGRALS = -5974.758135 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36829 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504438 -3.5504438 -3.5424657 -3.5424657 -3.5409760 :EIG00006: -3.5391663 -2.9736922 -2.9733245 -2.1787350 -2.1786826 :EIG00011: -2.1781482 -2.1779936 -2.1772162 -2.1772162 -2.1770841 :EIG00016: -2.1770841 -2.1760957 -2.1760583 -0.4963213 -0.3971070 :EIG00021: -0.0042649 0.0928486 0.1389193 0.1389193 0.1748005 :EIG00026: 0.2345690 0.2345690 0.2747419 0.2942348 0.3494557 :EIG00031: 0.3573533 0.3573533 0.3964036 0.4764433 0.5779700 :EIG00036: 0.5779700 0.6146005 0.7296531 0.7630515 0.8250498 :EIG00041: 0.8250498 0.8257835 0.9270720 1.0975011 1.1368272 :EIG00046: 1.1368272 1.1624641 1.2066490 1.2195446 1.2195446 :EIG00051: 1.3338782 1.3739567 1.5009985 1.5082350 1.5082350 :EIG00056: 1.6336762 1.6336762 1.6419375 1.7082993 1.7082993 :EIG00061: 1.7564394 1.7744548 1.8146210 1.9698011 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178397 2.00000000 :BAN00025: 25 0.140726 0.207426 2.00000000 :BAN00026: 26 0.182002 0.245662 2.00000000 :BAN00027: 27 0.209246 0.251965 2.00000000 :BAN00028: 28 0.217489 0.298447 2.00000000 :BAN00029: 29 0.223659 0.316615 2.00000000 :BAN00030: 30 0.232004 0.349456 1.95517367 :BAN00031: 31 0.288346 0.367013 1.88907960 :BAN00032: 32 0.288434 0.371043 1.86206476 :BAN00033: 33 0.323857 0.460584 0.18060351 :BAN00034: 34 0.324608 0.484716 0.11307846 :BAN00035: 35 0.404306 0.577970 0.00000000 :BAN00036: 36 0.404330 0.578101 0.00000000 :BAN00037: 37 0.614600 0.792995 0.00000000 :BAN00038: 38 0.626740 0.816521 0.00000000 :BAN00039: 39 0.691319 0.863242 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2652 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1575 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.563299 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849127 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.767046 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619111 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529295771 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443765406 Ry :2S 001: 2S -59.370485320 Ry :2PP001: 2P* -51.072454248 Ry :2P 001: 2P -50.155051781 Ry :3S 001: 3S -6.038030639 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.628 0.000 0.000 548.628 :1S 002: 1S -860.283043256 Ry :2S 002: 2S -108.414977362 Ry :2PP002: 2P* -96.771589087 Ry :2P 002: 2P -94.084296922 Ry :3S 002: 3S -13.171709493 Ry :3PP002: 3P* -9.260656055 Ry :3P 002: 3P -8.891600083 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962882 0.000000 14883.123860 14889.086742 :RTO002: 2 39.155222 0.000000 34991.582784 35030.738007 :RTO003: 3 13.991739 0.000000 0.000000 13.991739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501252 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558627 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484135 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534593 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487637 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000629 :DIS : CHARGE DISTANCE ( 0.0005056 for atom 1 spin 1) 0.0002928 :BIG check (qbig,qrms,qtot) 0.169D-03 0.243D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.200D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.383D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.584D+00 :INFO : Block 3 0.132D+01 :INFO : Block 4 0.199D+01 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 1.0032 Expected 0.0309 Next 0.0139 All 1.0042 :INFO : Bounds 0.502D-01 0.200D+00 0.718D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.549 RED 1.003 PRED 0.031 NEXT 0.014 :INFO : DMIXM and Projections 0.502D-01 0.139D-01 :DIRP : |BROYD|= 0.638D-04 |PRATT|= 0.102D-03 ANGLE= 105.1 DEGREES :DIRB : |BROYD|= 0.234D-03 |PRATT|= 0.309D-03 ANGLE= 138.9 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553236 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487706 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.986 0.000 0.000 -145.986 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.986 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.986000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE464:464. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.50878 *10**21 V / m**2 V20 TOT/SRF= 0.44062 -0.00881 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25439 0.00000 0.00000 -0.25439 0.00000 0.00000 0.00000 -0.25439 0.00000 0.00000 -0.25439 0.00000 0.00000 0.00000 0.50878 0.00000 0.00000 0.50878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74087 *10**21 V / m**2 V20 TOT/SRF= -4.10571 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37044 0.00000 0.00000 2.37044 0.00000 0.00000 0.00000 2.37044 0.00000 0.00000 2.37044 0.00000 0.00000 0.00000 -4.74087 0.00000 0.00000 -4.74087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.870 0.000 0.000 -694.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.296 0.000 0.000 -16.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384774E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384774E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544662E-02 :DEN : DENSITY INTEGRALS = -5974.758404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46611 v5,v5c,v5x -1.36830 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504452 -3.5504452 -3.5424671 -3.5424671 -3.5409747 :EIG00006: -3.5391650 -2.9736902 -2.9733225 -2.1787309 -2.1786785 :EIG00011: -2.1781441 -2.1779895 -2.1772125 -2.1772125 -2.1770803 :EIG00016: -2.1770803 -2.1760920 -2.1760546 -0.4963212 -0.3971057 :EIG00021: -0.0042640 0.0928464 0.1389183 0.1389183 0.1747975 :EIG00026: 0.2345687 0.2345687 0.2747428 0.2942349 0.3494533 :EIG00031: 0.3573528 0.3573528 0.3964013 0.4764452 0.5779718 :EIG00036: 0.5779718 0.6146008 0.7296519 0.7630524 0.8250504 :EIG00041: 0.8250504 0.8257842 0.9270731 1.0975036 1.1368272 :EIG00046: 1.1368272 1.1624649 1.2066513 1.2195458 1.2195458 :EIG00051: 1.3338797 1.3739567 1.5009991 1.5082367 1.5082367 :EIG00056: 1.6336772 1.6336772 1.6419352 1.7082983 1.7082983 :EIG00061: 1.7564406 1.7744542 1.8146215 1.9698035 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178397 2.00000000 :BAN00025: 25 0.140726 0.207426 2.00000000 :BAN00026: 26 0.182002 0.245662 2.00000000 :BAN00027: 27 0.209243 0.251963 2.00000000 :BAN00028: 28 0.217488 0.298447 2.00000000 :BAN00029: 29 0.223658 0.316616 2.00000000 :BAN00030: 30 0.232004 0.349454 1.95516911 :BAN00031: 31 0.288345 0.367012 1.88909158 :BAN00032: 32 0.288433 0.371042 1.86206967 :BAN00033: 33 0.323856 0.460585 0.18059387 :BAN00034: 34 0.324607 0.484717 0.11307577 :BAN00035: 35 0.404306 0.577972 0.00000000 :BAN00036: 36 0.404330 0.578102 0.00000000 :BAN00037: 37 0.614601 0.792996 0.00000000 :BAN00038: 38 0.626741 0.816521 0.00000000 :BAN00039: 39 0.691320 0.863241 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156689 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2652 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1575 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.564062 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849116 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.767047 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529231135 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443761266 Ry :2S 001: 2S -59.370481914 Ry :2PP001: 2P* -51.072450735 Ry :2P 001: 2P -50.155048279 Ry :3S 001: 3S -6.038030808 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.782 0.000 0.000 548.782 :1S 002: 1S -860.283040272 Ry :2S 002: 2S -108.414973905 Ry :2PP002: 2P* -96.771585704 Ry :2P 002: 2P -94.084293529 Ry :3S 002: 3S -13.171705579 Ry :3PP002: 3P* -9.260652145 Ry :3P 002: 3P -8.891596168 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962924 0.000000 14883.123334 14889.086258 :RTO002: 2 39.155171 0.000000 34991.582701 35030.737872 :RTO003: 3 13.991727 0.000000 0.000000 13.991727 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501166 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558812 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484028 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191074 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553236 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487706 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005315 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003265 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000609 :DIS : CHARGE DISTANCE ( 0.0005315 for atom 1 spin 1) 0.0003063 :BIG check (qbig,qrms,qtot) 0.177D-03 0.256D-03 0.306D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.204D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.402D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.597D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.191D+01 :INFO : Dynamic rescale 0.345D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 1.0345 Expected 0.0139 Next 0.0128 All 1.0454 :INFO : Bounds 0.481D-01 0.200D+00 0.780D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 3.445 RED 1.034 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.481D-01 0.128D-01 :DIRP : |BROYD|= 0.887D-05 |PRATT|= 0.963D-04 ANGLE= 135.1 DEGREES :DIRB : |BROYD|= 0.376D-04 |PRATT|= 0.308D-03 ANGLE= 146.8 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553227 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487716 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191708 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.088 0.000 0.000 -146.088 partial forces :FOR003: 3.ATOM 16.296 0.000 0.000 -16.296 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.088 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.296 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.296000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE465:465. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34416E+00 :EFG001: EFG = 0.50841 *10**21 V / m**2 V20 TOT/SRF= 0.44030 -0.00881 V22 TOT/SRF= 0.00000 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 0.50841 0.00000 0.00000 0.50841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74077 *10**21 V / m**2 V20 TOT/SRF= -4.10563 0.00372 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37039 0.00000 0.00000 2.37039 0.00000 0.00000 0.00000 2.37039 0.00000 0.00000 2.37039 0.00000 0.00000 0.00000 -4.74077 0.00000 0.00000 -4.74077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11047 *10**21 V / m**2 V20 TOT/SRF= -0.09567 -0.00668 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11047 0.00000 0.00000 -0.11047 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.898 0.000 0.000 -694.898 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.295 0.000 0.000 -16.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058541E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058541E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544678E-02 :DEN : DENSITY INTEGRALS = -5974.758442 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07470 0.54081 -0.46611 v5,v5c,v5x -1.36830 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504455 -3.5504455 -3.5424674 -3.5424674 -3.5409746 :EIG00006: -3.5391649 -2.9736899 -2.9733222 -2.1787303 -2.1786779 :EIG00011: -2.1781435 -2.1779889 -2.1772119 -2.1772119 -2.1770797 :EIG00016: -2.1770797 -2.1760915 -2.1760541 -0.4963213 -0.3971056 :EIG00021: -0.0042639 0.0928459 0.1389180 0.1389180 0.1747968 :EIG00026: 0.2345686 0.2345686 0.2747429 0.2942349 0.3494528 :EIG00031: 0.3573526 0.3573526 0.3964008 0.4764455 0.5779720 :EIG00036: 0.5779720 0.6146008 0.7296516 0.7630526 0.8250505 :EIG00041: 0.8250505 0.8257843 0.9270733 1.0975040 1.1368271 :EIG00046: 1.1368271 1.1624651 1.2066516 1.2195460 1.2195460 :EIG00051: 1.3338799 1.3739567 1.5009991 1.5082369 1.5082369 :EIG00056: 1.6336773 1.6336773 1.6419347 1.7082981 1.7082981 :EIG00061: 1.7564409 1.7744541 1.8146216 1.9698039 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125080 0.178397 2.00000000 :BAN00025: 25 0.140726 0.207426 2.00000000 :BAN00026: 26 0.182001 0.245662 2.00000000 :BAN00027: 27 0.209243 0.251962 2.00000000 :BAN00028: 28 0.217488 0.298447 2.00000000 :BAN00029: 29 0.223657 0.316616 2.00000000 :BAN00030: 30 0.232003 0.349454 1.95516825 :BAN00031: 31 0.288345 0.367012 1.88909390 :BAN00032: 32 0.288432 0.371042 1.86207060 :BAN00033: 33 0.323855 0.460585 0.18059198 :BAN00034: 34 0.324606 0.484717 0.11307527 :BAN00035: 35 0.404306 0.577972 0.00000000 :BAN00036: 36 0.404330 0.578103 0.00000000 :BAN00037: 37 0.614601 0.792996 0.00000000 :BAN00038: 38 0.626742 0.816521 0.00000000 :BAN00039: 39 0.691320 0.863241 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84238 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156693 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2652 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1575 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.564199 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849114 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.767051 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619107 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131109 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529226298 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443760575 Ry :2S 001: 2S -59.370481334 Ry :2PP001: 2P* -51.072450133 Ry :2P 001: 2P -50.155047679 Ry :3S 001: 3S -6.038030949 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.797 0.000 0.000 548.797 :1S 002: 1S -860.283039697 Ry :2S 002: 2S -108.414973325 Ry :2PP002: 2P* -96.771585125 Ry :2P 002: 2P -94.084292950 Ry :3S 002: 3S -13.171705000 Ry :3PP002: 3P* -9.260651566 Ry :3P 002: 3P -8.891595590 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962932 0.000000 14883.123269 14889.086201 :RTO002: 2 39.155165 0.000000 34991.582692 35030.737856 :RTO003: 3 13.991725 0.000000 0.000000 13.991725 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501147 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558848 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484010 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553227 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487716 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191708 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005361 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003291 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0005361 for atom 1 spin 1) 0.0003087 :BIG check (qbig,qrms,qtot) 0.179D-03 0.258D-03 0.309D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.205D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.405D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.198D+01 :INFO : Block 2 0.610D+00 :INFO : Block 3 0.114D+01 :INFO : Block 4 0.185D+01 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 1.0066 Expected 0.0128 Next 0.0130 All 1.0077 :INFO : Bounds 0.477D-01 0.200D+00 0.767D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 3.350 RED 1.007 PRED 0.013 NEXT 0.013 :INFO : DMIXM and Projections 0.477D-01 0.130D-01 :DIRP : |BROYD|= 0.409D-04 |PRATT|= 0.934D-04 ANGLE= 26.2 DEGREES :DIRB : |BROYD|= 0.133D-03 |PRATT|= 0.307D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553252 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273584 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.101 0.000 0.000 -146.101 partial forces :FOR003: 3.ATOM 16.295 0.000 0.000 -16.295 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.101 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.295 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.101000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.295000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE466:466. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50903 *10**21 V / m**2 V20 TOT/SRF= 0.44083 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25452 0.00000 0.00000 -0.25452 0.00000 0.00000 0.00000 -0.25452 0.00000 0.00000 -0.25452 0.00000 0.00000 0.00000 0.50903 0.00000 0.00000 0.50903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74077 *10**21 V / m**2 V20 TOT/SRF= -4.10562 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37038 0.00000 0.00000 2.37038 0.00000 0.00000 0.00000 2.37038 0.00000 0.00000 2.37038 0.00000 0.00000 0.00000 -4.74077 0.00000 0.00000 -4.74077 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.884 0.000 0.000 -694.884 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.301 0.000 0.000 -16.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4384975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058623E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058623E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544703E-02 :DEN : DENSITY INTEGRALS = -5974.758346 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54081 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54081 -0.46611 v5,v5c,v5x -1.36829 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504437 -3.5504437 -3.5424656 -3.5424656 -3.5409746 :EIG00006: -3.5391650 -2.9736908 -2.9733231 -2.1787319 -2.1786795 :EIG00011: -2.1781451 -2.1779905 -2.1772134 -2.1772134 -2.1770812 :EIG00016: -2.1770812 -2.1760930 -2.1760556 -0.4963206 -0.3971057 :EIG00021: -0.0042636 0.0928484 0.1389193 0.1389193 0.1747999 :EIG00026: 0.2345694 0.2345694 0.2747429 0.2942353 0.3494553 :EIG00031: 0.3573536 0.3573536 0.3964032 0.4764451 0.5779716 :EIG00036: 0.5779716 0.6146011 0.7296531 0.7630521 0.8250506 :EIG00041: 0.8250506 0.8257840 0.9270730 1.0975025 1.1368273 :EIG00046: 1.1368273 1.1624642 1.2066508 1.2195456 1.2195456 :EIG00051: 1.3338793 1.3739570 1.5009996 1.5082364 1.5082364 :EIG00056: 1.6336771 1.6336771 1.6419371 1.7082990 1.7082990 :EIG00061: 1.7564399 1.7744550 1.8146217 1.9698025 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125081 0.178398 2.00000000 :BAN00025: 25 0.140727 0.207427 2.00000000 :BAN00026: 26 0.182002 0.245663 2.00000000 :BAN00027: 27 0.209246 0.251964 2.00000000 :BAN00028: 28 0.217490 0.298448 2.00000000 :BAN00029: 29 0.223659 0.316616 2.00000000 :BAN00030: 30 0.232005 0.349456 1.95517157 :BAN00031: 31 0.288346 0.367013 1.88908455 :BAN00032: 32 0.288434 0.371043 1.86206701 :BAN00033: 33 0.323857 0.460585 0.18059971 :BAN00034: 34 0.324608 0.484718 0.11307716 :BAN00035: 35 0.404307 0.577972 0.00000000 :BAN00036: 36 0.404331 0.578102 0.00000000 :BAN00037: 37 0.614601 0.792996 0.00000000 :BAN00038: 38 0.626741 0.816522 0.00000000 :BAN00039: 39 0.691320 0.863242 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156679 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2652 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1575 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.563672 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849121 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.767013 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619110 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131108 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529215015 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443762896 Ry :2S 001: 2S -59.370483336 Ry :2PP001: 2P* -51.072452225 Ry :2P 001: 2P -50.155049763 Ry :3S 001: 3S -6.038029968 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.800 0.000 0.000 548.800 :1S 002: 1S -860.283041991 Ry :2S 002: 2S -108.414975276 Ry :2PP002: 2P* -96.771587124 Ry :2P 002: 2P -94.084294943 Ry :3S 002: 3S -13.171706597 Ry :3PP002: 3P* -9.260653157 Ry :3P 002: 3P -8.891597175 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962902 0.000000 14883.123370 14889.086272 :RTO002: 2 39.155175 0.000000 34991.582702 35030.737878 :RTO003: 3 13.991728 0.000000 0.000000 13.991728 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501235 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484072 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191099 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553252 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005201 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000583 :DIS : CHARGE DISTANCE ( 0.0005201 for atom 1 spin 1) 0.0002999 :BIG check (qbig,qrms,qtot) 0.173D-03 0.251D-03 0.300D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.200D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.394D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.196D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.108D+01 :INFO : Block 4 0.181D+01 :INFO : Dynamic rescale 0.326D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9730 Expected 0.0130 Next 0.0138 All 0.9720 :INFO : Bounds 0.491D-01 0.200D+00 0.725D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.262 RED 0.973 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.491D-01 0.138D-01 :DIRP : |BROYD|= 0.235D-04 |PRATT|= 0.911D-04 ANGLE= 25.3 DEGREES :DIRB : |BROYD|= 0.757D-04 |PRATT|= 0.306D-03 ANGLE= 30.3 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553266 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487672 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191715 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273582 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.084 0.000 0.000 -146.084 partial forces :FOR003: 3.ATOM 16.301 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.084 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.301 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.084000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.301000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE467:467. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50935 *10**21 V / m**2 V20 TOT/SRF= 0.44111 -0.00880 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 -0.25467 0.00000 0.00000 -0.25467 0.00000 0.00000 0.00000 0.50935 0.00000 0.00000 0.50935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74074 *10**21 V / m**2 V20 TOT/SRF= -4.10560 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37037 0.00000 0.00000 2.37037 0.00000 0.00000 0.00000 2.37037 0.00000 0.00000 2.37037 0.00000 0.00000 0.00000 -4.74074 0.00000 0.00000 -4.74074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11048 *10**21 V / m**2 V20 TOT/SRF= -0.09568 -0.00669 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11048 0.00000 0.00000 -0.11048 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.880 0.000 0.000 -694.880 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.304 0.000 0.000 -16.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385116E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385116E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058673E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058673E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544720E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544720E-02 :DEN : DENSITY INTEGRALS = -5974.758284 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60058 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36829 -0.60058 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504427 -3.5504427 -3.5424647 -3.5424647 -3.5409747 :EIG00006: -3.5391650 -2.9736912 -2.9733235 -2.1787329 -2.1786805 :EIG00011: -2.1781461 -2.1779915 -2.1772144 -2.1772144 -2.1770822 :EIG00016: -2.1770822 -2.1760939 -2.1760565 -0.4963203 -0.3971058 :EIG00021: -0.0042634 0.0928497 0.1389200 0.1389200 0.1748015 :EIG00026: 0.2345698 0.2345698 0.2747429 0.2942356 0.3494567 :EIG00031: 0.3573542 0.3573542 0.3964044 0.4764449 0.5779713 :EIG00036: 0.5779713 0.6146012 0.7296539 0.7630518 0.8250507 :EIG00041: 0.8250507 0.8257837 0.9270729 1.0975016 1.1368274 :EIG00046: 1.1368274 1.1624638 1.2066503 1.2195454 1.2195454 :EIG00051: 1.3338789 1.3739572 1.5009998 1.5082360 1.5082360 :EIG00056: 1.6336770 1.6336770 1.6419384 1.7082995 1.7082995 :EIG00061: 1.7564393 1.7744555 1.8146218 1.9698018 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125082 0.178398 2.00000000 :BAN00025: 25 0.140727 0.207427 2.00000000 :BAN00026: 26 0.182003 0.245663 2.00000000 :BAN00027: 27 0.209247 0.251966 2.00000000 :BAN00028: 28 0.217490 0.298448 2.00000000 :BAN00029: 29 0.223660 0.316616 2.00000000 :BAN00030: 30 0.232006 0.349457 1.95517338 :BAN00031: 31 0.288347 0.367013 1.88907946 :BAN00032: 32 0.288435 0.371044 1.86206504 :BAN00033: 33 0.323857 0.460585 0.18060392 :BAN00034: 34 0.324608 0.484718 0.11307820 :BAN00035: 35 0.404307 0.577971 0.00000000 :BAN00036: 36 0.404331 0.578102 0.00000000 :BAN00037: 37 0.614601 0.792996 0.00000000 :BAN00038: 38 0.626740 0.816522 0.00000000 :BAN00039: 39 0.691320 0.863242 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156671 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2652 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1575 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.563384 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766993 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619112 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529212333 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443764181 Ry :2S 001: 2S -59.370484464 Ry :2PP001: 2P* -51.072453401 Ry :2P 001: 2P -50.155050933 Ry :3S 001: 3S -6.038029447 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.805 0.000 0.000 548.805 :1S 002: 1S -860.283043393 Ry :2S 002: 2S -108.414976481 Ry :2PP002: 2P* -96.771588357 Ry :2P 002: 2P -94.084296171 Ry :3S 002: 3S -13.171707617 Ry :3PP002: 3P* -9.260654175 Ry :3P 002: 3P -8.891598189 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962886 0.000000 14883.123418 14889.086303 :RTO002: 2 39.155184 0.000000 34991.582705 35030.737888 :RTO003: 3 13.991730 0.000000 0.000000 13.991730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501282 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484108 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191117 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553266 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487672 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191715 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005113 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003165 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000570 :DIS : CHARGE DISTANCE ( 0.0005113 for atom 1 spin 1) 0.0002949 :BIG check (qbig,qrms,qtot) 0.170D-03 0.247D-03 0.295D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.197D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.387D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.636D+00 :INFO : Block 3 0.103D+01 :INFO : Block 4 0.177D+01 :INFO : Dynamic rescale 0.318D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.9840 Expected 0.0138 Next 0.0143 All 0.9837 :INFO : Bounds 0.499D-01 0.200D+00 0.699D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.180 RED 0.984 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.499D-01 0.143D-01 :DIRP : |BROYD|= 0.298D-04 |PRATT|= 0.889D-04 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 0.971D-04 |PRATT|= 0.306D-03 ANGLE= 29.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487645 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.075 0.000 0.000 -146.075 partial forces :FOR003: 3.ATOM 16.304 0.000 0.000 -16.304 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.075 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.304 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.304000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE468:468. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34417E+00 :EFG001: EFG = 0.50974 *10**21 V / m**2 V20 TOT/SRF= 0.44144 -0.00879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25487 0.00000 0.00000 -0.25487 0.00000 0.00000 0.00000 -0.25487 0.00000 0.00000 -0.25487 0.00000 0.00000 0.00000 0.50974 0.00000 0.00000 0.50974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.74070 *10**21 V / m**2 V20 TOT/SRF= -4.10556 0.00371 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37035 0.00000 0.00000 2.37035 0.00000 0.00000 0.00000 2.37035 0.00000 0.00000 2.37035 0.00000 0.00000 0.00000 -4.74070 0.00000 0.00000 -4.74070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51433E+00 :EFG003: EFG = -0.11049 *10**21 V / m**2 V20 TOT/SRF= -0.09569 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 0.05524 0.00000 0.00000 0.00000 -0.11049 0.00000 0.00000 -0.11049 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.872 0.000 0.000 -694.872 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.307 0.000 0.000 -16.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385301E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385301E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4058742E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544735E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544735E-02 :DEN : DENSITY INTEGRALS = -5974.758178 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54080 -0.60057 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07469 0.54080 -0.46611 v5,v5c,v5x -1.36829 -0.60057 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504417 -3.5504417 -3.5424636 -3.5424636 -3.5409748 :EIG00006: -3.5391651 -2.9736915 -2.9733239 -2.1787347 -2.1786822 :EIG00011: -2.1781478 -2.1779932 -2.1772160 -2.1772160 -2.1770838 :EIG00016: -2.1770838 -2.1760956 -2.1760582 -0.4963201 -0.3971062 :EIG00021: -0.0042634 0.0928511 0.1389206 0.1389206 0.1748034 :EIG00026: 0.2345701 0.2345701 0.2747428 0.2942358 0.3494582 :EIG00031: 0.3573548 0.3573548 0.3964058 0.4764444 0.5779708 :EIG00036: 0.5779708 0.6146012 0.7296547 0.7630514 0.8250507 :EIG00041: 0.8250507 0.8257834 0.9270726 1.0975006 1.1368275 :EIG00046: 1.1368275 1.1624632 1.2066495 1.2195451 1.2195451 :EIG00051: 1.3338785 1.3739573 1.5010000 1.5082355 1.5082355 :EIG00056: 1.6336769 1.6336769 1.6419399 1.7083001 1.7083001 :EIG00061: 1.7564386 1.7744560 1.8146218 1.9698008 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125083 0.178398 2.00000000 :BAN00025: 25 0.140727 0.207427 2.00000000 :BAN00026: 26 0.182003 0.245664 2.00000000 :BAN00027: 27 0.209249 0.251967 2.00000000 :BAN00028: 28 0.217491 0.298449 2.00000000 :BAN00029: 29 0.223661 0.316616 2.00000000 :BAN00030: 30 0.232007 0.349459 1.95517551 :BAN00031: 31 0.288348 0.367014 1.88907360 :BAN00032: 32 0.288436 0.371044 1.86206271 :BAN00033: 33 0.323858 0.460585 0.18060875 :BAN00034: 34 0.324609 0.484718 0.11307944 :BAN00035: 35 0.404307 0.577971 0.00000000 :BAN00036: 36 0.404332 0.578101 0.00000000 :BAN00037: 37 0.614601 0.792995 0.00000000 :BAN00038: 38 0.626740 0.816522 0.00000000 :BAN00039: 39 0.691320 0.863243 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2651 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4137 0.1355 6.1574 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.563061 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849129 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2458 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766974 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619114 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131107 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529223278 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443765718 Ry :2S 001: 2S -59.370485857 Ry :2PP001: 2P* -51.072454845 Ry :2P 001: 2P -50.155052373 Ry :3S 001: 3S -6.038028913 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.808 0.000 0.000 548.808 :1S 002: 1S -860.283045463 Ry :2S 002: 2S -108.414978344 Ry :2PP002: 2P* -96.771590244 Ry :2P 002: 2P -94.084298056 Ry :3S 002: 3S -13.171709347 Ry :3PP002: 3P* -9.260655898 Ry :3P 002: 3P -8.891599908 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962866 0.000000 14883.123466 14889.086332 :RTO002: 2 39.155202 0.000000 34991.582705 35030.737906 :RTO003: 3 13.991731 0.000000 0.000000 13.991731 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191135 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487645 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005006 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000559 :DIS : CHARGE DISTANCE ( 0.0005006 for atom 1 spin 1) 0.0002887 :BIG check (qbig,qrms,qtot) 0.167D-03 0.241D-03 0.289D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.192D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.379D-02 % :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Block 1 0.192D+01 :INFO : Block 2 0.649D+00 :INFO : Block 3 0.991D+00 :INFO : Block 4 0.173D+01 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.9789 Expected 0.0143 Next 0.0164 All 0.9788 :INFO : Bounds 0.510D-01 0.200D+00 0.608D+01 0.510D-01 :DIRM : MEMORY 8/8 RESCALE 3.103 RED 0.979 PRED 0.014 NEXT 0.016 :INFO : DMIXM and Projections 0.510D-01 0.164D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.868D-04 ANGLE= 21.9 DEGREES :DIRB : |BROYD|= 0.501D-03 |PRATT|= 0.305D-03 ANGLE= 29.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534712 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553379 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487499 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.064 0.000 0.000 -146.064 partial forces :FOR003: 3.ATOM 16.307 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.064 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.307 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE469:469. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34418E+00 :EFG001: EFG = 0.51175 *10**21 V / m**2 V20 TOT/SRF= 0.44318 -0.00877 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25587 0.00000 0.00000 -0.25587 0.00000 0.00000 0.00000 -0.25587 0.00000 0.00000 -0.25587 0.00000 0.00000 0.00000 0.51175 0.00000 0.00000 0.51175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.74043 *10**21 V / m**2 V20 TOT/SRF= -4.10533 0.00370 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.37022 0.00000 0.00000 2.37022 0.00000 0.00000 0.00000 2.37022 0.00000 0.00000 2.37022 0.00000 0.00000 0.00000 -4.74043 0.00000 0.00000 -4.74043 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51432E+00 :EFG003: EFG = -0.11051 *10**21 V / m**2 V20 TOT/SRF= -0.09571 -0.00672 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 0.05526 0.00000 0.00000 0.05526 0.00000 0.00000 0.00000 -0.11051 0.00000 0.00000 -0.11051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.822 0.000 0.000 -694.822 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.324 0.000 0.000 -16.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386264E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4386264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059100E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059100E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544815E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544815E-02 :DEN : DENSITY INTEGRALS = -5974.757620 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54079 -0.60056 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07468 0.54079 -0.46611 v5,v5c,v5x -1.36827 -0.60056 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504363 -3.5504363 -3.5424583 -3.5424583 -3.5409753 :EIG00006: -3.5391656 -2.9736934 -2.9733257 -2.1787437 -2.1786913 :EIG00011: -2.1781568 -2.1780022 -2.1772247 -2.1772247 -2.1770926 :EIG00016: -2.1770926 -2.1761043 -2.1760669 -0.4963193 -0.3971082 :EIG00021: -0.0042631 0.0928584 0.1389241 0.1389241 0.1748129 :EIG00026: 0.2345718 0.2345718 0.2747423 0.2942370 0.3494658 :EIG00031: 0.3573578 0.3573578 0.3964128 0.4764421 0.5779682 :EIG00036: 0.5779682 0.6146013 0.7296590 0.7630494 0.8250507 :EIG00041: 0.8250507 0.8257818 0.9270714 1.0974956 1.1368279 :EIG00046: 1.1368279 1.1624600 1.2066456 1.2195433 1.2195433 :EIG00051: 1.3338759 1.3739579 1.5010010 1.5082328 1.5082328 :EIG00056: 1.6336763 1.6336763 1.6419476 1.7083031 1.7083031 :EIG00061: 1.7564348 1.7744590 1.8146219 1.9697961 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125089 0.178397 2.00000000 :BAN00025: 25 0.140728 0.207428 2.00000000 :BAN00026: 26 0.182006 0.245666 2.00000000 :BAN00027: 27 0.209257 0.251974 2.00000000 :BAN00028: 28 0.217496 0.298451 2.00000000 :BAN00029: 29 0.223667 0.316617 2.00000000 :BAN00030: 30 0.232011 0.349467 1.95518642 :BAN00031: 31 0.288353 0.367017 1.88904360 :BAN00032: 32 0.288442 0.371048 1.86205066 :BAN00033: 33 0.323862 0.460585 0.18063346 :BAN00034: 34 0.324613 0.484718 0.11308587 :BAN00035: 35 0.404309 0.577968 0.00000000 :BAN00036: 36 0.404333 0.578099 0.00000000 :BAN00037: 37 0.614601 0.792994 0.00000000 :BAN00038: 38 0.626737 0.816524 0.00000000 :BAN00039: 39 0.691319 0.863246 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43072 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156612 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2279 0.0302 2.1446 4.3349 0.0000 1.3555 1.2651 1.2159 2.3914 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5045 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1356 6.1574 0.2691 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.561430 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616210.0201 0.0104 0.5592 1.0570 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5283 9.9617 -2.1774 0.0002 -2.4602 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1236 1.6050 0.1382 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766885 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619123 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131103 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529287287 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443773599 Ry :2S 001: 2S -59.370493034 Ry :2PP001: 2P* -51.072462278 Ry :2P 001: 2P -50.155059780 Ry :3S 001: 3S -6.038026181 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.819 0.000 0.000 548.819 :1S 002: 1S -860.283056189 Ry :2S 002: 2S -108.414988054 Ry :2PP002: 2P* -96.771600073 Ry :2P 002: 2P -94.084307868 Ry :3S 002: 3S -13.171718530 Ry :3PP002: 3P* -9.260665049 Ry :3P 002: 3P -8.891609042 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962763 0.000000 14883.123704 14889.086467 :RTO002: 2 39.155300 0.000000 34991.582702 35030.738002 :RTO003: 3 13.991737 0.000000 0.000000 13.991737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501603 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1558043 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8484423 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191230 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534712 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553379 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487499 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002735 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000509 :DIS : CHARGE DISTANCE ( 0.0004449 for atom 1 spin 1) 0.0002564 :BIG check (qbig,qrms,qtot) 0.148D-03 0.214D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.171D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.336D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.640D+00 :INFO : Block 3 0.977D+00 :INFO : Block 4 0.198D+01 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 0.8881 Expected 0.0164 Next 0.0467 All 0.8876 :INFO : Bounds 0.574D-01 0.200D+00 0.214D+01 0.574D-01 :DIRM : MEMORY 8/8 RESCALE 3.220 RED 0.888 PRED 0.016 NEXT 0.047 :INFO : DMIXM and Projections 0.574D-01 0.467D-01 :DIRP : |BROYD|= 0.123D-02 |PRATT|= 0.902D-04 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.396D-02 |PRATT|= 0.306D-03 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534800 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486396 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192076 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273568 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.003 0.000 0.000 -146.003 partial forces :FOR003: 3.ATOM 16.324 0.000 0.000 -16.324 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.003 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.324 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.003000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.324000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE470:470. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52792 *10**21 V / m**2 V20 TOT/SRF= 0.45719 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26396 0.00000 0.00000 -0.26396 0.00000 0.00000 0.00000 -0.26396 0.00000 0.00000 -0.26396 0.00000 0.00000 0.00000 0.52792 0.00000 0.00000 0.52792 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73856 *10**21 V / m**2 V20 TOT/SRF= -4.10372 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36928 0.00000 0.00000 2.36928 0.00000 0.00000 0.00000 2.36928 0.00000 0.00000 2.36928 0.00000 0.00000 0.00000 -4.73856 0.00000 0.00000 -4.73856 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11072 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 -0.11072 0.00000 0.00000 -0.11072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.385 0.000 0.000 -694.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.464 0.000 0.000 -16.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061888E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061888E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545473E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545473E-02 :DEN : DENSITY INTEGRALS = -5974.753451 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503925 -3.5503925 -3.5424150 -3.5424150 -3.5409790 :EIG00006: -3.5391695 -2.9737102 -2.9733425 -2.1788115 -2.1787591 :EIG00011: -2.1782242 -2.1780696 -2.1772900 -2.1772900 -2.1771579 :EIG00016: -2.1771579 -2.1761697 -2.1761323 -0.4963114 -0.3971224 :EIG00021: -0.0042606 0.0929179 0.1389526 0.1389526 0.1748897 :EIG00026: 0.2345862 0.2345862 0.2747387 0.2942469 0.3495279 :EIG00031: 0.3573823 0.3573823 0.3964700 0.4764243 0.5779485 :EIG00036: 0.5779485 0.6146029 0.7296939 0.7630333 0.8250515 :EIG00041: 0.8250515 0.8257696 0.9270620 1.0974548 1.1368312 :EIG00046: 1.1368312 1.1624348 1.2066153 1.2195296 1.2195296 :EIG00051: 1.3338558 1.3739629 1.5010098 1.5082121 1.5082121 :EIG00056: 1.6336716 1.6336716 1.6420092 1.7083271 1.7083271 :EIG00061: 1.7564051 1.7744827 1.8146228 1.9697578 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125131 0.178397 2.00000000 :BAN00025: 25 0.140734 0.207433 2.00000000 :BAN00026: 26 0.182027 0.245688 2.00000000 :BAN00027: 27 0.209328 0.252033 2.00000000 :BAN00028: 28 0.217532 0.298471 2.00000000 :BAN00029: 29 0.223721 0.316621 2.00000000 :BAN00030: 30 0.232047 0.349529 1.95527436 :BAN00031: 31 0.288393 0.367045 1.88880224 :BAN00032: 32 0.288488 0.371078 1.86195331 :BAN00033: 33 0.323895 0.460586 0.18083282 :BAN00034: 34 0.324645 0.484717 0.11313728 :BAN00035: 35 0.404321 0.577948 0.00000000 :BAN00036: 36 0.404344 0.578079 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816542 0.00000000 :BAN00039: 39 0.691312 0.863270 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43076 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156220 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3556 1.2649 1.2158 2.3913 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0976 0.4136 0.1356 6.1572 0.2692 0.0242 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.548159 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849361 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2001 1.616410.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0904 0.1236 1.6053 0.1382 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.766148 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619201 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1207 0.3113 0.1602 0.0644 0.1865 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131075 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529681065 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.566658891 = 26.16793146 sum_i Sigma_oo(i)*n(i)/2= 81.8331458659 *n/2= 81.8641210668 :EORB -0.631715343538 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443836649 Ry :2S 001: 2S -59.370549980 Ry :2PP001: 2P* -51.072521331 Ry :2P 001: 2P -50.155118620 Ry :3S 001: 3S -6.038003703 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.881 0.000 0.000 548.881 :1S 002: 1S -860.283137309 Ry :2S 002: 2S -108.415061141 Ry :2PP002: 2P* -96.771674110 Ry :2P 002: 2P -94.084381774 Ry :3S 002: 3S -13.171787277 Ry :3PP002: 3P* -9.260733556 Ry :3P 002: 3P -8.891677417 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961941 0.000000 14883.125701 14889.087642 :RTO002: 2 39.156014 0.000000 34991.582717 35030.738731 :RTO003: 3 13.991795 0.000000 0.000000 13.991795 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554123 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486473 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192007 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534800 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486396 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192076 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000101 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0000103 for atom 3 spin 1) 0.0000093 :BIG check (qbig,qrms,qtot) 0.344D-05 0.663D-05 0.928D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.110D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.134D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.194D+01 :INFO : Block 2 0.665D+00 :INFO : Block 3 0.968D+00 :INFO : Block 4 0.157D+01 :INFO : Dynamic rescale 0.312D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 0.0536 Expected 0.0467 Next 0.9980 All 0.0424 :INFO : Bounds 0.115D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.120 RED 0.054 PRED 0.047 NEXT 0.998 :INFO : DMIXM and Projections 0.100D+00 0.998D+00 :DIRP : |BROYD|= 0.955D-05 |PRATT|= 0.983D-05 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.228D-04 |PRATT|= 0.226D-04 ANGLE= 6.8 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486404 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192069 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.273490 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.504 0.000 0.000 -145.504 partial forces :FOR003: 3.ATOM 16.464 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.504 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.464000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE471:471. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52786 *10**21 V / m**2 V20 TOT/SRF= 0.45714 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26393 0.00000 0.00000 -0.26393 0.00000 0.00000 0.00000 -0.26393 0.00000 0.00000 -0.26393 0.00000 0.00000 0.00000 0.52786 0.00000 0.00000 0.52786 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73847 *10**21 V / m**2 V20 TOT/SRF= -4.10364 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36924 0.00000 0.00000 2.36924 0.00000 0.00000 0.00000 2.36924 0.00000 0.00000 2.36924 0.00000 0.00000 0.00000 -4.73847 0.00000 0.00000 -4.73847 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11072 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 -0.11072 0.00000 0.00000 -0.11072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.326 0.000 0.000 -694.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.465 0.000 0.000 -16.465 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393831E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393831E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061904E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545507E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545507E-02 :DEN : DENSITY INTEGRALS = -5974.753544 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503920 -3.5503920 -3.5424145 -3.5424145 -3.5409789 :EIG00006: -3.5391694 -2.9737119 -2.9733442 -2.1788103 -2.1787579 :EIG00011: -2.1782230 -2.1780684 -2.1772889 -2.1772889 -2.1771567 :EIG00016: -2.1771567 -2.1761686 -2.1761312 -0.4963110 -0.3971220 :EIG00021: -0.0042606 0.0929183 0.1389530 0.1389530 0.1748903 :EIG00026: 0.2345866 0.2345866 0.2747388 0.2942472 0.3495284 :EIG00031: 0.3573825 0.3573825 0.3964705 0.4764242 0.5779487 :EIG00036: 0.5779487 0.6146031 0.7296943 0.7630333 0.8250515 :EIG00041: 0.8250515 0.8257697 0.9270620 1.0974543 1.1368311 :EIG00046: 1.1368311 1.1624345 1.2066151 1.2195296 1.2195296 :EIG00051: 1.3338558 1.3739631 1.5010099 1.5082120 1.5082120 :EIG00056: 1.6336715 1.6336715 1.6420097 1.7083271 1.7083271 :EIG00061: 1.7564049 1.7744829 1.8146228 1.9697573 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125131 0.178397 2.00000000 :BAN00025: 25 0.140735 0.207433 2.00000000 :BAN00026: 26 0.182028 0.245688 2.00000000 :BAN00027: 27 0.209328 0.252034 2.00000000 :BAN00028: 28 0.217532 0.298471 2.00000000 :BAN00029: 29 0.223722 0.316621 2.00000000 :BAN00030: 30 0.232047 0.349529 1.95527501 :BAN00031: 31 0.288394 0.367046 1.88880053 :BAN00032: 32 0.288489 0.371078 1.86195269 :BAN00033: 33 0.323895 0.460586 0.18083407 :BAN00034: 34 0.324645 0.484718 0.11313769 :BAN00035: 35 0.404321 0.577949 0.00000000 :BAN00036: 36 0.404344 0.578079 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816542 0.00000000 :BAN00039: 39 0.691312 0.863271 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156465 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3568 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532337 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763927 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619125 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131064 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528893857 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443836759 Ry :2S 001: 2S -59.370549980 Ry :2PP001: 2P* -51.072521350 Ry :2P 001: 2P -50.155118638 Ry :3S 001: 3S -6.038003354 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.846 0.000 0.000 548.846 :1S 002: 1S -860.283134980 Ry :2S 002: 2S -108.415059096 Ry :2PP002: 2P* -96.771672010 Ry :2P 002: 2P -94.084379681 Ry :3S 002: 3S -13.171786038 Ry :3PP002: 3P* -9.260732327 Ry :3P 002: 3P -8.891676203 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961871 0.000000 14883.125655 14889.087525 :RTO002: 2 39.158039 0.000000 34991.582722 35030.740761 :RTO003: 3 13.991808 0.000000 0.000000 13.991808 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499680 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486827 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486404 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192069 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000730 :DIS : CHARGE DISTANCE ( 0.0004233 for atom 1 spin 1) 0.0001821 :BIG check (qbig,qrms,qtot) 0.141D-03 0.177D-03 0.182D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.103D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.371D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.197D+01 :INFO : Block 2 0.655D+00 :INFO : Block 3 0.100D+01 :INFO : Block 4 0.155D+01 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 20.6915 Expected 0.9980 Next 0.0394 All 25.1903 :INFO : Bounds 0.501D-01 0.200D+00 0.254D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 3.202 RED 20.692 PRED 0.998 NEXT 0.039 :INFO : DMIXM and Projections 0.501D-01 0.394D-01 :DIRP : |BROYD|= 0.833D-05 |PRATT|= 0.469D-04 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.235D-04 |PRATT|= 0.286D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554126 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486406 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192070 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.480 0.000 0.000 -145.480 partial forces :FOR003: 3.ATOM 16.465 0.000 0.000 -16.465 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 -145.480 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.465 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 -145.480000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.465000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE472:472. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52779 *10**21 V / m**2 V20 TOT/SRF= 0.45708 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26389 0.00000 0.00000 -0.26389 0.00000 0.00000 0.00000 -0.26389 0.00000 0.00000 -0.26389 0.00000 0.00000 0.00000 0.52779 0.00000 0.00000 0.52779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73852 *10**21 V / m**2 V20 TOT/SRF= -4.10368 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36926 0.00000 0.00000 2.36926 0.00000 0.00000 0.00000 2.36926 0.00000 0.00000 2.36926 0.00000 0.00000 0.00000 -4.73852 0.00000 0.00000 -4.73852 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11072 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 -0.11072 0.00000 0.00000 -0.11072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.357 0.000 0.000 -694.357 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.464 0.000 0.000 -16.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393778E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393778E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061883E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061883E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545489E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545489E-02 :DEN : DENSITY INTEGRALS = -5974.753535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503921 -3.5503921 -3.5424147 -3.5424147 -3.5409786 :EIG00006: -3.5391691 -2.9737110 -2.9733433 -2.1788106 -2.1787582 :EIG00011: -2.1782233 -2.1780687 -2.1772891 -2.1772891 -2.1771570 :EIG00016: -2.1771570 -2.1761688 -2.1761315 -0.4963112 -0.3971221 :EIG00021: -0.0042606 0.0929179 0.1389528 0.1389528 0.1748899 :EIG00026: 0.2345865 0.2345865 0.2747390 0.2942472 0.3495282 :EIG00031: 0.3573825 0.3573825 0.3964703 0.4764244 0.5779488 :EIG00036: 0.5779488 0.6146030 0.7296941 0.7630335 0.8250515 :EIG00041: 0.8250515 0.8257697 0.9270621 1.0974547 1.1368311 :EIG00046: 1.1368311 1.1624348 1.2066154 1.2195297 1.2195297 :EIG00051: 1.3338559 1.3739630 1.5010098 1.5082122 1.5082122 :EIG00056: 1.6336716 1.6336716 1.6420092 1.7083270 1.7083270 :EIG00061: 1.7564052 1.7744827 1.8146229 1.9697577 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125131 0.178397 2.00000000 :BAN00025: 25 0.140735 0.207434 2.00000000 :BAN00026: 26 0.182027 0.245688 2.00000000 :BAN00027: 27 0.209328 0.252033 2.00000000 :BAN00028: 28 0.217532 0.298471 2.00000000 :BAN00029: 29 0.223721 0.316621 2.00000000 :BAN00030: 30 0.232047 0.349529 1.95527449 :BAN00031: 31 0.288393 0.367045 1.88880201 :BAN00032: 32 0.288489 0.371078 1.86195329 :BAN00033: 33 0.323895 0.460586 0.18083274 :BAN00034: 34 0.324645 0.484718 0.11313746 :BAN00035: 35 0.404321 0.577949 0.00000000 :BAN00036: 36 0.404345 0.578080 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816542 0.00000000 :BAN00039: 39 0.691312 0.863270 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3568 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532447 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763922 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619125 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131065 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528899672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443835933 Ry :2S 001: 2S -59.370549253 Ry :2PP001: 2P* -51.072520600 Ry :2P 001: 2P -50.155117890 Ry :3S 001: 3S -6.038003312 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.864 0.000 0.000 548.864 :1S 002: 1S -860.283135770 Ry :2S 002: 2S -108.415059773 Ry :2PP002: 2P* -96.771672711 Ry :2P 002: 2P -94.084380380 Ry :3S 002: 3S -13.171786317 Ry :3PP002: 3P* -9.260732602 Ry :3P 002: 3P -8.891676471 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961875 0.000000 14883.125662 14889.087538 :RTO002: 2 39.158043 0.000000 34991.582720 35030.740764 :RTO003: 3 13.991803 0.000000 0.000000 13.991803 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499672 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486824 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554126 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486406 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192070 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004211 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000494 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000736 :DIS : CHARGE DISTANCE ( 0.0004211 for atom 1 spin 1) 0.0001814 :BIG check (qbig,qrms,qtot) 0.140D-03 0.176D-03 0.181D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.370D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.200D+01 :INFO : Block 2 0.645D+00 :INFO : Block 3 0.104D+01 :INFO : Block 4 0.154D+01 :INFO : Dynamic rescale 0.329D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 0.9942 Expected 0.0394 Next 0.0173 All 0.9953 :INFO : Bounds 0.503D-01 0.200D+00 0.579D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.290 RED 0.994 PRED 0.039 NEXT 0.017 :INFO : DMIXM and Projections 0.503D-01 0.173D-01 :DIRP : |BROYD|= 0.492D-04 |PRATT|= 0.481D-04 ANGLE= 119.8 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.286D-03 ANGLE= 127.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534809 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486420 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192058 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.493 0.000 0.000 -145.493 partial forces :FOR003: 3.ATOM 16.464 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.493 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.493000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.464000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE473:473. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52793 *10**21 V / m**2 V20 TOT/SRF= 0.45720 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26397 0.00000 0.00000 -0.26397 0.00000 0.00000 0.00000 -0.26397 0.00000 0.00000 -0.26397 0.00000 0.00000 0.00000 0.52793 0.00000 0.00000 0.52793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73818 *10**21 V / m**2 V20 TOT/SRF= -4.10339 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36909 0.00000 0.00000 2.36909 0.00000 0.00000 0.00000 2.36909 0.00000 0.00000 2.36909 0.00000 0.00000 0.00000 -4.73818 0.00000 0.00000 -4.73818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11071 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.115 0.000 0.000 -694.115 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.467 0.000 0.000 -16.467 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061987E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061987E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545623E-02 :DEN : DENSITY INTEGRALS = -5974.753660 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503928 -3.5503928 -3.5424154 -3.5424154 -3.5409813 :EIG00006: -3.5391718 -2.9737171 -2.9733494 -2.1788069 -2.1787545 :EIG00011: -2.1782197 -2.1780651 -2.1772856 -2.1772856 -2.1771534 :EIG00016: -2.1771534 -2.1761654 -2.1761280 -0.4963097 -0.3971209 :EIG00021: -0.0042611 0.0929189 0.1389531 0.1389531 0.1748907 :EIG00026: 0.2345871 0.2345871 0.2747373 0.2942460 0.3495282 :EIG00031: 0.3573820 0.3573820 0.3964701 0.4764235 0.5779481 :EIG00036: 0.5779481 0.6146034 0.7296949 0.7630325 0.8250510 :EIG00041: 0.8250510 0.8257698 0.9270617 1.0974524 1.1368310 :EIG00046: 1.1368310 1.1624330 1.2066138 1.2195294 1.2195294 :EIG00051: 1.3338555 1.3739639 1.5010099 1.5082115 1.5082115 :EIG00056: 1.6336711 1.6336711 1.6420111 1.7083267 1.7083267 :EIG00061: 1.7564038 1.7744834 1.8146222 1.9697557 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125132 0.178398 2.00000000 :BAN00025: 25 0.140735 0.207432 2.00000000 :BAN00026: 26 0.182028 0.245688 2.00000000 :BAN00027: 27 0.209328 0.252033 2.00000000 :BAN00028: 28 0.217532 0.298470 2.00000000 :BAN00029: 29 0.223722 0.316620 2.00000000 :BAN00030: 30 0.232048 0.349529 1.95527592 :BAN00031: 31 0.288393 0.367045 1.88879739 :BAN00032: 32 0.288488 0.371078 1.86195143 :BAN00033: 33 0.323894 0.460585 0.18083775 :BAN00034: 34 0.324644 0.484717 0.11313751 :BAN00035: 35 0.404320 0.577948 0.00000000 :BAN00036: 36 0.404343 0.578079 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626710 0.816542 0.00000000 :BAN00039: 39 0.691311 0.863271 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3568 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.531886 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763992 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131064 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528864392 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443841807 Ry :2S 001: 2S -59.370554522 Ry :2PP001: 2P* -51.072526001 Ry :2P 001: 2P -50.155123278 Ry :3S 001: 3S -6.038004923 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.725 0.000 0.000 548.725 :1S 002: 1S -860.283127733 Ry :2S 002: 2S -108.415052803 Ry :2PP002: 2P* -96.771665527 Ry :2P 002: 2P -94.084373223 Ry :3S 002: 3S -13.171782563 Ry :3PP002: 3P* -9.260728879 Ry :3P 002: 3P -8.891672811 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961858 0.000000 14883.125543 14889.087402 :RTO002: 2 39.157994 0.000000 34991.582740 35030.740734 :RTO003: 3 13.991837 0.000000 0.000000 13.991837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499647 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534809 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486420 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192058 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000499 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000709 :DIS : CHARGE DISTANCE ( 0.0004378 for atom 1 spin 1) 0.0001862 :BIG check (qbig,qrms,qtot) 0.146D-03 0.182D-03 0.186D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.104D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.381D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.109D+01 :INFO : Block 4 0.153D+01 :INFO : Dynamic rescale 0.338D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 1.0265 Expected 0.0173 Next 0.0173 All 1.0300 :INFO : Bounds 0.489D-01 0.200D+00 0.580D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 3.381 RED 1.027 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.489D-01 0.173D-01 :DIRP : |BROYD|= 0.693D-05 |PRATT|= 0.491D-04 ANGLE= 160.9 DEGREES :DIRB : |BROYD|= 0.222D-04 |PRATT|= 0.286D-03 ANGLE= 144.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534815 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486413 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192061 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.390 0.000 0.000 -145.390 partial forces :FOR003: 3.ATOM 16.467 0.000 0.000 -16.467 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.390 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.467 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.390000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.467000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE474:474. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52800 *10**21 V / m**2 V20 TOT/SRF= 0.45726 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26400 0.00000 0.00000 -0.26400 0.00000 0.00000 0.00000 -0.26400 0.00000 0.00000 -0.26400 0.00000 0.00000 0.00000 0.52800 0.00000 0.00000 0.52800 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73818 *10**21 V / m**2 V20 TOT/SRF= -4.10339 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36909 0.00000 0.00000 2.36909 0.00000 0.00000 0.00000 2.36909 0.00000 0.00000 2.36909 0.00000 0.00000 0.00000 -4.73818 0.00000 0.00000 -4.73818 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11071 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.124 0.000 0.000 -694.124 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.467 0.000 0.000 -16.467 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394069E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394069E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062000E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062000E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545625E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545625E-02 :DEN : DENSITY INTEGRALS = -5974.753596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503932 -3.5503932 -3.5424158 -3.5424158 -3.5409818 :EIG00006: -3.5391723 -2.9737168 -2.9733491 -2.1788075 -2.1787551 :EIG00011: -2.1782202 -2.1780656 -2.1772862 -2.1772862 -2.1771540 :EIG00016: -2.1771540 -2.1761660 -2.1761286 -0.4963099 -0.3971211 :EIG00021: -0.0042612 0.0929188 0.1389528 0.1389528 0.1748905 :EIG00026: 0.2345869 0.2345869 0.2747370 0.2942456 0.3495279 :EIG00031: 0.3573817 0.3573817 0.3964698 0.4764234 0.5779479 :EIG00036: 0.5779479 0.6146033 0.7296948 0.7630323 0.8250510 :EIG00041: 0.8250510 0.8257697 0.9270617 1.0974524 1.1368310 :EIG00046: 1.1368310 1.1624329 1.2066136 1.2195293 1.2195293 :EIG00051: 1.3338554 1.3739639 1.5010099 1.5082114 1.5082114 :EIG00056: 1.6336711 1.6336711 1.6420111 1.7083267 1.7083267 :EIG00061: 1.7564037 1.7744835 1.8146222 1.9697557 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125132 0.178398 2.00000000 :BAN00025: 25 0.140735 0.207432 2.00000000 :BAN00026: 26 0.182028 0.245688 2.00000000 :BAN00027: 27 0.209328 0.252033 2.00000000 :BAN00028: 28 0.217531 0.298470 2.00000000 :BAN00029: 29 0.223722 0.316619 2.00000000 :BAN00030: 30 0.232048 0.349529 1.95527580 :BAN00031: 31 0.288393 0.367045 1.88879760 :BAN00032: 32 0.288488 0.371078 1.86195147 :BAN00033: 33 0.323894 0.460585 0.18083784 :BAN00034: 34 0.324644 0.484717 0.11313729 :BAN00035: 35 0.404319 0.577948 0.00000000 :BAN00036: 36 0.404343 0.578079 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626710 0.816542 0.00000000 :BAN00039: 39 0.691311 0.863271 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156471 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3568 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.531838 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763987 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619127 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131064 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528885693 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443842576 Ry :2S 001: 2S -59.370555324 Ry :2PP001: 2P* -51.072526805 Ry :2P 001: 2P -50.155124082 Ry :3S 001: 3S -6.038005394 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.731 0.000 0.000 548.731 :1S 002: 1S -860.283128616 Ry :2S 002: 2S -108.415053590 Ry :2PP002: 2P* -96.771666330 Ry :2P 002: 2P -94.084374024 Ry :3S 002: 3S -13.171783158 Ry :3PP002: 3P* -9.260729471 Ry :3P 002: 3P -8.891673398 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961857 0.000000 14883.125551 14889.087408 :RTO002: 2 39.158000 0.000000 34991.582746 35030.740746 :RTO003: 3 13.991835 0.000000 0.000000 13.991835 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499624 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556636 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534815 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486413 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192061 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004406 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000504 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000716 :DIS : CHARGE DISTANCE ( 0.0004406 for atom 1 spin 1) 0.0001875 :BIG check (qbig,qrms,qtot) 0.147D-03 0.183D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.105D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.383D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.624D+00 :INFO : Block 3 0.115D+01 :INFO : Block 4 0.151D+01 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 1.0067 Expected 0.0173 Next 0.0171 All 1.0062 :INFO : Bounds 0.486D-01 0.200D+00 0.584D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 3.479 RED 1.007 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.486D-01 0.171D-01 :DIRP : |BROYD|= 0.235D-04 |PRATT|= 0.505D-04 ANGLE= 19.5 DEGREES :DIRB : |BROYD|= 0.726D-04 |PRATT|= 0.286D-03 ANGLE= 34.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554119 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486432 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192051 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.393 0.000 0.000 -145.393 partial forces :FOR003: 3.ATOM 16.467 0.000 0.000 -16.467 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.393 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.467 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.393000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.467000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE475:475. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52778 *10**21 V / m**2 V20 TOT/SRF= 0.45707 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26389 0.00000 0.00000 -0.26389 0.00000 0.00000 0.00000 -0.26389 0.00000 0.00000 -0.26389 0.00000 0.00000 0.00000 0.52778 0.00000 0.00000 0.52778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73820 *10**21 V / m**2 V20 TOT/SRF= -4.10340 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36910 0.00000 0.00000 2.36910 0.00000 0.00000 0.00000 2.36910 0.00000 0.00000 2.36910 0.00000 0.00000 0.00000 -4.73820 0.00000 0.00000 -4.73820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11071 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.111 0.000 0.000 -694.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.466 0.000 0.000 -16.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545612E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545612E-02 :DEN : DENSITY INTEGRALS = -5974.753780 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503920 -3.5503920 -3.5424146 -3.5424146 -3.5409800 :EIG00006: -3.5391705 -2.9737175 -2.9733498 -2.1788060 -2.1787536 :EIG00011: -2.1782188 -2.1780642 -2.1772847 -2.1772847 -2.1771525 :EIG00016: -2.1771525 -2.1761645 -2.1761271 -0.4963095 -0.3971206 :EIG00021: -0.0042609 0.0929191 0.1389536 0.1389536 0.1748911 :EIG00026: 0.2345875 0.2345875 0.2747381 0.2942468 0.3495289 :EIG00031: 0.3573825 0.3573825 0.3964708 0.4764238 0.5779487 :EIG00036: 0.5779487 0.6146035 0.7296951 0.7630329 0.8250511 :EIG00041: 0.8250511 0.8257700 0.9270619 1.0974525 1.1368310 :EIG00046: 1.1368310 1.1624333 1.2066141 1.2195296 1.2195296 :EIG00051: 1.3338557 1.3739639 1.5010100 1.5082118 1.5082118 :EIG00056: 1.6336711 1.6336711 1.6420109 1.7083268 1.7083268 :EIG00061: 1.7564042 1.7744834 1.8146225 1.9697559 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125132 0.178398 2.00000000 :BAN00025: 25 0.140735 0.207433 2.00000000 :BAN00026: 26 0.182028 0.245689 2.00000000 :BAN00027: 27 0.209329 0.252034 2.00000000 :BAN00028: 28 0.217532 0.298471 2.00000000 :BAN00029: 29 0.223722 0.316620 2.00000000 :BAN00030: 30 0.232048 0.349530 1.95527613 :BAN00031: 31 0.288394 0.367046 1.88879713 :BAN00032: 32 0.288489 0.371079 1.86195143 :BAN00033: 33 0.323895 0.460586 0.18083733 :BAN00034: 34 0.324645 0.484717 0.11313797 :BAN00035: 35 0.404320 0.577949 0.00000000 :BAN00036: 36 0.404344 0.578080 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626710 0.816542 0.00000000 :BAN00039: 39 0.691312 0.863271 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156467 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3568 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532006 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763996 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619128 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131065 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528823904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443840016 Ry :2S 001: 2S -59.370552660 Ry :2PP001: 2P* -51.072524135 Ry :2P 001: 2P -50.155121413 Ry :3S 001: 3S -6.038003878 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.719 0.000 0.000 548.719 :1S 002: 1S -860.283126468 Ry :2S 002: 2S -108.415051666 Ry :2PP002: 2P* -96.771664371 Ry :2P 002: 2P -94.084372070 Ry :3S 002: 3S -13.171781611 Ry :3PP002: 3P* -9.260727932 Ry :3P 002: 3P -8.891671868 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961862 0.000000 14883.125535 14889.087397 :RTO002: 2 39.157985 0.000000 34991.582726 35030.740711 :RTO003: 3 13.991839 0.000000 0.000000 13.991839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554119 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486432 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192051 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004311 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000696 :DIS : CHARGE DISTANCE ( 0.0004311 for atom 1 spin 1) 0.0001832 :BIG check (qbig,qrms,qtot) 0.144D-03 0.179D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.375D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.211D+01 :INFO : Block 2 0.614D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.150D+01 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 0.9783 Expected 0.0171 Next 0.0178 All 0.9795 :INFO : Bounds 0.496D-01 0.200D+00 0.561D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.587 RED 0.978 PRED 0.017 NEXT 0.018 :INFO : DMIXM and Projections 0.496D-01 0.178D-01 :DIRP : |BROYD|= 0.156D-05 |PRATT|= 0.520D-04 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.632D-05 |PRATT|= 0.287D-03 ANGLE= 43.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534795 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486432 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192050 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259034 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.392 0.000 0.000 -145.392 partial forces :FOR003: 3.ATOM 16.466 0.000 0.000 -16.466 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.392 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.466 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.466000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE476:476. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52777 *10**21 V / m**2 V20 TOT/SRF= 0.45706 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26388 0.00000 0.00000 -0.26388 0.00000 0.00000 0.00000 -0.26388 0.00000 0.00000 -0.26388 0.00000 0.00000 0.00000 0.52777 0.00000 0.00000 0.52777 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73819 *10**21 V / m**2 V20 TOT/SRF= -4.10340 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36910 0.00000 0.00000 2.36910 0.00000 0.00000 0.00000 2.36910 0.00000 0.00000 2.36910 0.00000 0.00000 0.00000 -4.73819 0.00000 0.00000 -4.73819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11071 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.110 0.000 0.000 -694.110 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.466 0.000 0.000 -16.466 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061952E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061952E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545610E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545610E-02 :DEN : DENSITY INTEGRALS = -5974.753785 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503919 -3.5503919 -3.5424145 -3.5424145 -3.5409799 :EIG00006: -3.5391705 -2.9737175 -2.9733498 -2.1788060 -2.1787536 :EIG00011: -2.1782187 -2.1780641 -2.1772847 -2.1772847 -2.1771525 :EIG00016: -2.1771525 -2.1761645 -2.1761271 -0.4963095 -0.3971206 :EIG00021: -0.0042609 0.0929191 0.1389536 0.1389536 0.1748911 :EIG00026: 0.2345875 0.2345875 0.2747381 0.2942469 0.3495289 :EIG00031: 0.3573825 0.3573825 0.3964709 0.4764238 0.5779487 :EIG00036: 0.5779487 0.6146035 0.7296951 0.7630329 0.8250511 :EIG00041: 0.8250511 0.8257701 0.9270619 1.0974525 1.1368310 :EIG00046: 1.1368310 1.1624334 1.2066141 1.2195296 1.2195296 :EIG00051: 1.3338557 1.3739639 1.5010100 1.5082118 1.5082118 :EIG00056: 1.6336711 1.6336711 1.6420109 1.7083268 1.7083268 :EIG00061: 1.7564042 1.7744833 1.8146225 1.9697559 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125132 0.178398 2.00000000 :BAN00025: 25 0.140735 0.207433 2.00000000 :BAN00026: 26 0.182028 0.245689 2.00000000 :BAN00027: 27 0.209329 0.252034 2.00000000 :BAN00028: 28 0.217532 0.298471 2.00000000 :BAN00029: 29 0.223722 0.316621 2.00000000 :BAN00030: 30 0.232048 0.349530 1.95527618 :BAN00031: 31 0.288394 0.367046 1.88879702 :BAN00032: 32 0.288489 0.371079 1.86195142 :BAN00033: 33 0.323895 0.460586 0.18083736 :BAN00034: 34 0.324645 0.484718 0.11313802 :BAN00035: 35 0.404320 0.577949 0.00000000 :BAN00036: 36 0.404344 0.578080 0.00000000 :BAN00037: 37 0.614603 0.792983 0.00000000 :BAN00038: 38 0.626710 0.816542 0.00000000 :BAN00039: 39 0.691312 0.863271 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156466 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3568 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532007 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849392 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763995 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619128 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131065 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528821775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443839992 Ry :2S 001: 2S -59.370552585 Ry :2PP001: 2P* -51.072524066 Ry :2P 001: 2P -50.155121343 Ry :3S 001: 3S -6.038003797 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.718 0.000 0.000 548.718 :1S 002: 1S -860.283126446 Ry :2S 002: 2S -108.415051646 Ry :2PP002: 2P* -96.771664352 Ry :2P 002: 2P -94.084372051 Ry :3S 002: 3S -13.171781581 Ry :3PP002: 3P* -9.260727902 Ry :3P 002: 3P -8.891671838 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961863 0.000000 14883.125531 14889.087394 :RTO002: 2 39.157985 0.000000 34991.582726 35030.740710 :RTO003: 3 13.991839 0.000000 0.000000 13.991839 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486784 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534795 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486432 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192050 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000488 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000695 :DIS : CHARGE DISTANCE ( 0.0004305 for atom 1 spin 1) 0.0001829 :BIG check (qbig,qrms,qtot) 0.144D-03 0.179D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.375D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.215D+01 :INFO : Block 2 0.604D+00 :INFO : Block 3 0.131D+01 :INFO : Block 4 0.148D+01 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 0.9985 Expected 0.0178 Next 0.0199 All 0.9985 :INFO : Bounds 0.497D-01 0.200D+00 0.502D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 3.706 RED 0.999 PRED 0.018 NEXT 0.020 :INFO : DMIXM and Projections 0.497D-01 0.199D-01 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.537D-04 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.445D-03 |PRATT|= 0.287D-03 ANGLE= 38.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534696 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486503 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.392 0.000 0.000 -145.392 partial forces :FOR003: 3.ATOM 16.466 0.000 0.000 -16.466 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.392 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.466 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.392000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.466000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE477:477. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52663 *10**21 V / m**2 V20 TOT/SRF= 0.45607 -0.00858 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26331 0.00000 0.00000 -0.26331 0.00000 0.00000 0.00000 -0.26331 0.00000 0.00000 -0.26331 0.00000 0.00000 0.00000 0.52663 0.00000 0.00000 0.52663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73802 *10**21 V / m**2 V20 TOT/SRF= -4.10325 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36901 0.00000 0.00000 2.36901 0.00000 0.00000 0.00000 2.36901 0.00000 0.00000 2.36901 0.00000 0.00000 0.00000 -4.73802 0.00000 0.00000 -4.73802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11070 *10**21 V / m**2 V20 TOT/SRF= -0.09587 -0.00685 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11070 0.00000 0.00000 -0.11070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.086 0.000 0.000 -694.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.458 0.000 0.000 -16.458 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393277E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393277E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061778E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545490E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545490E-02 :DEN : DENSITY INTEGRALS = -5974.754316 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503870 -3.5503870 -3.5424095 -3.5424095 -3.5409729 :EIG00006: -3.5391634 -2.9737184 -2.9733507 -2.1788020 -2.1787496 :EIG00011: -2.1782148 -2.1780602 -2.1772810 -2.1772810 -2.1771488 :EIG00016: -2.1771488 -2.1761607 -2.1761233 -0.4963090 -0.3971192 :EIG00021: -0.0042595 0.0929199 0.1389558 0.1389558 0.1748931 :EIG00026: 0.2345893 0.2345893 0.2747429 0.2942518 0.3495325 :EIG00031: 0.3573852 0.3573852 0.3964749 0.4764257 0.5779519 :EIG00036: 0.5779519 0.6146037 0.7296959 0.7630356 0.8250518 :EIG00041: 0.8250518 0.8257711 0.9270627 1.0974540 1.1368307 :EIG00046: 1.1368307 1.1624359 1.2066165 1.2195306 1.2195306 :EIG00051: 1.3338568 1.3739634 1.5010104 1.5082136 1.5082136 :EIG00056: 1.6336710 1.6336710 1.6420088 1.7083267 1.7083267 :EIG00061: 1.7564067 1.7744821 1.8146239 1.9697579 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125133 0.178400 2.00000000 :BAN00025: 25 0.140737 0.207436 2.00000000 :BAN00026: 26 0.182030 0.245691 2.00000000 :BAN00027: 27 0.209331 0.252037 2.00000000 :BAN00028: 28 0.217535 0.298476 2.00000000 :BAN00029: 29 0.223723 0.316624 2.00000000 :BAN00030: 30 0.232048 0.349533 1.95527844 :BAN00031: 31 0.288398 0.367048 1.88879741 :BAN00032: 32 0.288493 0.371081 1.86195425 :BAN00033: 33 0.323899 0.460589 0.18083665 :BAN00034: 34 0.324650 0.484720 0.11314159 :BAN00035: 35 0.404325 0.577952 0.00000000 :BAN00036: 36 0.404349 0.578083 0.00000000 :BAN00037: 37 0.614604 0.792984 0.00000000 :BAN00038: 38 0.626712 0.816542 0.00000000 :BAN00039: 39 0.691313 0.863270 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43064 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156448 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3567 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532631 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763988 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619131 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131069 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528620476 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443833027 Ry :2S 001: 2S -59.370543383 Ry :2PP001: 2P* -51.072515078 Ry :2P 001: 2P -50.155112338 Ry :3S 001: 3S -6.037997705 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.677 0.000 0.000 548.677 :1S 002: 1S -860.283122448 Ry :2S 002: 2S -108.415048032 Ry :2PP002: 2P* -96.771660709 Ry :2P 002: 2P -94.084368412 Ry :3S 002: 3S -13.171777654 Ry :3PP002: 3P* -9.260723982 Ry :3P 002: 3P -8.891667914 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961892 0.000000 14883.125342 14889.087234 :RTO002: 2 39.157951 0.000000 34991.582674 35030.740625 :RTO003: 3 13.991843 0.000000 0.000000 13.991843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499978 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486796 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191314 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534696 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486503 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003876 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000622 :DIS : CHARGE DISTANCE ( 0.0003876 for atom 1 spin 1) 0.0001639 :BIG check (qbig,qrms,qtot) 0.129D-03 0.161D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88589 DISTAN 0.897D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.335D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.594D+00 :INFO : Block 3 0.143D+01 :INFO : Block 4 0.147D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.8858 Expected 0.0199 Next 0.0196 All 0.8944 :INFO : Bounds 0.555D-01 0.200D+00 0.509D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 3.841 RED 0.886 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.555D-01 0.196D-01 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.545D-04 ANGLE= 164.7 DEGREES :DIRB : |BROYD|= 0.592D-03 |PRATT|= 0.287D-03 ANGLE= 141.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554110 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192066 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259030 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.409 0.000 0.000 -145.409 partial forces :FOR003: 3.ATOM 16.458 0.000 0.000 -16.458 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.409 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.458 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.409000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.458000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE478:478. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52814 *10**21 V / m**2 V20 TOT/SRF= 0.45738 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26407 0.00000 0.00000 -0.26407 0.00000 0.00000 0.00000 -0.26407 0.00000 0.00000 -0.26407 0.00000 0.00000 0.00000 0.52814 0.00000 0.00000 0.52814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14705E+00 :EFG002: EFG = -4.73823 *10**21 V / m**2 V20 TOT/SRF= -4.10343 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36912 0.00000 0.00000 2.36912 0.00000 0.00000 0.00000 2.36912 0.00000 0.00000 2.36912 0.00000 0.00000 0.00000 -4.73823 0.00000 0.00000 -4.73823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11071 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 0.05536 0.00000 0.00000 0.05536 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.119 0.000 0.000 -694.119 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.468 0.000 0.000 -16.468 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4394153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062016E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4062016E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545651E-02 :DEN : DENSITY INTEGRALS = -5974.753566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76768 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503940 -3.5503940 -3.5424165 -3.5424165 -3.5409827 :EIG00006: -3.5391732 -2.9737170 -2.9733493 -2.1788075 -2.1787551 :EIG00011: -2.1782203 -2.1780657 -2.1772862 -2.1772862 -2.1771540 :EIG00016: -2.1771540 -2.1761660 -2.1761286 -0.4963098 -0.3971211 :EIG00021: -0.0042614 0.0929186 0.1389526 0.1389526 0.1748901 :EIG00026: 0.2345867 0.2345867 0.2747363 0.2942449 0.3495274 :EIG00031: 0.3573814 0.3573814 0.3964692 0.4764231 0.5779475 :EIG00036: 0.5779475 0.6146033 0.7296947 0.7630319 0.8250509 :EIG00041: 0.8250509 0.8257697 0.9270616 1.0974521 1.1368311 :EIG00046: 1.1368311 1.1624325 1.2066133 1.2195292 1.2195292 :EIG00051: 1.3338554 1.3739640 1.5010098 1.5082111 1.5082111 :EIG00056: 1.6336711 1.6336711 1.6420114 1.7083267 1.7083267 :EIG00061: 1.7564033 1.7744837 1.8146220 1.9697554 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125132 0.178398 2.00000000 :BAN00025: 25 0.140734 0.207432 2.00000000 :BAN00026: 26 0.182028 0.245688 2.00000000 :BAN00027: 27 0.209328 0.252033 2.00000000 :BAN00028: 28 0.217531 0.298469 2.00000000 :BAN00029: 29 0.223722 0.316619 2.00000000 :BAN00030: 30 0.232048 0.349528 1.95527544 :BAN00031: 31 0.288392 0.367045 1.88879836 :BAN00032: 32 0.288487 0.371078 1.86195145 :BAN00033: 33 0.323893 0.460585 0.18083790 :BAN00034: 34 0.324643 0.484717 0.11313685 :BAN00035: 35 0.404319 0.577948 0.00000000 :BAN00036: 36 0.404342 0.578078 0.00000000 :BAN00037: 37 0.614603 0.792982 0.00000000 :BAN00038: 38 0.626710 0.816542 0.00000000 :BAN00039: 39 0.691311 0.863271 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84243 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156475 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3568 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.531780 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849391 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763997 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619126 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131063 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528903599 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443843048 Ry :2S 001: 2S -59.370556290 Ry :2PP001: 2P* -51.072527715 Ry :2P 001: 2P -50.155124996 Ry :3S 001: 3S -6.038006242 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.732 0.000 0.000 548.732 :1S 002: 1S -860.283128239 Ry :2S 002: 2S -108.415053259 Ry :2PP002: 2P* -96.771665984 Ry :2P 002: 2P -94.084373680 Ry :3S 002: 3S -13.171783144 Ry :3PP002: 3P* -9.260729459 Ry :3P 002: 3P -8.891673394 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961854 0.000000 14883.125581 14889.087435 :RTO002: 2 39.157998 0.000000 34991.582751 35030.740749 :RTO003: 3 13.991837 0.000000 0.000000 13.991837 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499585 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556668 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486775 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554110 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192066 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004467 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000510 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000724 :DIS : CHARGE DISTANCE ( 0.0004467 for atom 1 spin 1) 0.0001900 :BIG check (qbig,qrms,qtot) 0.149D-03 0.186D-03 0.190D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88587 DISTAN 0.107D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.389D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.583D+00 :INFO : Block 3 0.160D+01 :INFO : Block 4 0.145D+01 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 1.1737 Expected 0.0196 Next 0.0189 All 1.1604 :INFO : Bounds 0.478D-01 0.200D+00 0.529D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 3.988 RED 1.174 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.478D-01 0.189D-01 :DIRP : |BROYD|= 0.880D-04 |PRATT|= 0.580D-04 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.279D-03 |PRATT|= 0.288D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7534762 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554130 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486452 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192037 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259036 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.387 0.000 0.000 -145.387 partial forces :FOR003: 3.ATOM 16.468 0.000 0.000 -16.468 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.387 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.468 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.387000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.468000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE479:479. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34430E+00 :EFG001: EFG = 0.52745 *10**21 V / m**2 V20 TOT/SRF= 0.45679 -0.00857 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26373 0.00000 0.00000 -0.26373 0.00000 0.00000 0.00000 -0.26373 0.00000 0.00000 -0.26373 0.00000 0.00000 0.00000 0.52745 0.00000 0.00000 0.52745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14706E+00 :EFG002: EFG = -4.73813 *10**21 V / m**2 V20 TOT/SRF= -4.10334 0.00365 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36907 0.00000 0.00000 2.36907 0.00000 0.00000 0.00000 2.36907 0.00000 0.00000 2.36907 0.00000 0.00000 0.00000 -4.73813 0.00000 0.00000 -4.73813 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11071 *10**21 V / m**2 V20 TOT/SRF= -0.09588 -0.00686 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 0.05535 0.00000 0.00000 0.05535 0.00000 0.00000 0.00000 -0.11071 0.00000 0.00000 -0.11071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.100 0.000 0.000 -694.100 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.464 0.000 0.000 -16.464 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4393742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061904E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061904E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545573E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6545573E-02 :DEN : DENSITY INTEGRALS = -5974.753957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54066 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07458 0.54066 -0.46608 v5,v5c,v5x -1.36812 -0.60043 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67822 -0.67544 v5,v5c,v5x 0.00277 0.67822 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503902 -3.5503902 -3.5424127 -3.5424127 -3.5409776 :EIG00006: -3.5391681 -2.9737179 -2.9733502 -2.1788048 -2.1787524 :EIG00011: -2.1782175 -2.1780629 -2.1772836 -2.1772836 -2.1771514 :EIG00016: -2.1771514 -2.1761633 -2.1761259 -0.4963093 -0.3971201 :EIG00021: -0.0042604 0.0929196 0.1389544 0.1389544 0.1748920 :EIG00026: 0.2345881 0.2345881 0.2747397 0.2942486 0.3495303 :EIG00031: 0.3573835 0.3573835 0.3964724 0.4764244 0.5779497 :EIG00036: 0.5779497 0.6146036 0.7296955 0.7630338 0.8250513 :EIG00041: 0.8250513 0.8257704 0.9270621 1.0974529 1.1368309 :EIG00046: 1.1368309 1.1624341 1.2066148 1.2195299 1.2195299 :EIG00051: 1.3338560 1.3739638 1.5010101 1.5082123 1.5082123 :EIG00056: 1.6336710 1.6336710 1.6420104 1.7083268 1.7083268 :EIG00061: 1.7564049 1.7744830 1.8146229 1.9697565 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125132 0.178399 2.00000000 :BAN00025: 25 0.140736 0.207434 2.00000000 :BAN00026: 26 0.182029 0.245690 2.00000000 :BAN00027: 27 0.209330 0.252035 2.00000000 :BAN00028: 28 0.217533 0.298472 2.00000000 :BAN00029: 29 0.223723 0.316622 2.00000000 :BAN00030: 30 0.232048 0.349531 1.95527691 :BAN00031: 31 0.288395 0.367047 1.88879558 :BAN00032: 32 0.288491 0.371079 1.86195135 :BAN00033: 33 0.323896 0.460587 0.18083711 :BAN00034: 34 0.324647 0.484718 0.11313905 :BAN00035: 35 0.404322 0.577950 0.00000000 :BAN00036: 36 0.404346 0.578081 0.00000000 :BAN00037: 37 0.614604 0.792983 0.00000000 :BAN00038: 38 0.626711 0.816542 0.00000000 :BAN00039: 39 0.691312 0.863271 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84244 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43063 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156459 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2278 0.0302 2.1446 4.3348 0.0000 1.3567 1.2649 1.2160 2.3901 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4136 0.1356 6.1574 0.2691 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.532179 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849393 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616410.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5285 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763992 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619129 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3112 0.1605 0.0644 0.1867 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131066 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528754378 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443837781 Ry :2S 001: 2S -59.370549672 Ry :2PP001: 2P* -51.072521222 Ry :2P 001: 2P -50.155118493 Ry :3S 001: 3S -6.038001718 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.705 0.000 0.000 548.705 :1S 002: 1S -860.283125134 Ry :2S 002: 2S -108.415050470 Ry :2PP002: 2P* -96.771663162 Ry :2P 002: 2P -94.084370863 Ry :3S 002: 3S -13.171780388 Ry :3PP002: 3P* -9.260726711 Ry :3P 002: 3P -8.891670647 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.961870 0.000000 14883.125484 14889.087353 :RTO002: 2 39.157975 0.000000 34991.582708 35030.740684 :RTO003: 3 13.991841 0.000000 0.000000 13.991841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1556511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191293 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7534762 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554130 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8486452 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192037 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004170 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000471 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000670 :DIS : CHARGE DISTANCE ( 0.0004170 for atom 1 spin 1) 0.0001770 :BIG check (qbig,qrms,qtot) 0.139D-03 0.173D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88588 DISTAN 0.987D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.363D-02 % :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Block 1 0.242D+01 :INFO : Block 2 0.551D+00 :INFO : Block 3 0.204D+01 :INFO : Block 4 0.184D+01 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.9293 Expected 0.0189 Next 0.0559 All 0.9321 :INFO : Bounds 0.513D-01 0.200D+00 0.179D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.409 RED 0.929 PRED 0.019 NEXT 0.056 :INFO : DMIXM and Projections 0.513D-01 0.559D-01 :DIRP : |BROYD|= 0.132D-02 |PRATT|= 0.637D-04 ANGLE= 14.9 DEGREES :DIRB : |BROYD|= 0.386D-02 |PRATT|= 0.289D-03 ANGLE= 37.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533797 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487051 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.259033 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.395 0.000 0.000 -145.395 partial forces :FOR003: 3.ATOM 16.464 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.395 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.464 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.395000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.464000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE480:480. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.51806 *10**21 V / m**2 V20 TOT/SRF= 0.44866 -0.00862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25903 0.00000 0.00000 -0.25903 0.00000 0.00000 0.00000 -0.25903 0.00000 0.00000 -0.25903 0.00000 0.00000 0.00000 0.51806 0.00000 0.00000 0.51806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73670 *10**21 V / m**2 V20 TOT/SRF= -4.10210 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36835 0.00000 0.00000 2.36835 0.00000 0.00000 0.00000 2.36835 0.00000 0.00000 2.36835 0.00000 0.00000 0.00000 -4.73670 0.00000 0.00000 -4.73670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.889 0.000 0.000 -693.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.398 0.000 0.000 -16.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060434E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060434E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544479E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544479E-02 :DEN : DENSITY INTEGRALS = -5974.759183 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54070 -0.46610 v5,v5c,v5x -1.36813 -0.60041 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503390 -3.5503390 -3.5423610 -3.5423610 -3.5409086 :EIG00006: -3.5390990 -2.9737276 -2.9733599 -2.1787688 -2.1787164 :EIG00011: -2.1781818 -2.1780272 -2.1772491 -2.1772491 -2.1771169 :EIG00016: -2.1771169 -2.1761287 -2.1760914 -0.4963032 -0.3971071 :EIG00021: -0.0042472 0.0929320 0.1389789 0.1389789 0.1749174 :EIG00026: 0.2346069 0.2346069 0.2747854 0.2942978 0.3495696 :EIG00031: 0.3574119 0.3574119 0.3965156 0.4764410 0.5779797 :EIG00036: 0.5779797 0.6146065 0.7297059 0.7630585 0.8250573 :EIG00041: 0.8250573 0.8257795 0.9270696 1.0974634 1.1368284 :EIG00046: 1.1368284 1.1624564 1.2066352 1.2195386 1.2195386 :EIG00051: 1.3338653 1.3739602 1.5010146 1.5082284 1.5082284 :EIG00056: 1.6336698 1.6336698 1.6419959 1.7083283 1.7083283 :EIG00061: 1.7564270 1.7744736 1.8146363 1.9697717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125142 0.178411 2.00000000 :BAN00025: 25 0.140755 0.207466 2.00000000 :BAN00026: 26 0.182048 0.245711 2.00000000 :BAN00027: 27 0.209353 0.252066 2.00000000 :BAN00028: 28 0.217567 0.298520 2.00000000 :BAN00029: 29 0.223737 0.316661 2.00000000 :BAN00030: 30 0.232052 0.349570 1.95529668 :BAN00031: 31 0.288438 0.367071 1.88875841 :BAN00032: 32 0.288532 0.371102 1.86195042 :BAN00033: 33 0.323941 0.460617 0.18082568 :BAN00034: 34 0.324692 0.484740 0.11316881 :BAN00035: 35 0.404371 0.577980 0.00000000 :BAN00036: 36 0.404395 0.578110 0.00000000 :BAN00037: 37 0.614607 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816547 0.00000000 :BAN00039: 39 0.691328 0.863267 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43067 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4795 6.2275 0.0302 2.1446 4.3348 0.0000 1.3567 1.2649 1.2160 2.3900 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3189 0.0975 0.4137 0.1356 6.1571 0.2692 0.0242 0.1893 :VZZ001: EFG INSIDE SPHERE 1 = 0.537632 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849419 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0104 0.5593 1.0572 0.0000 2.0052 2.0056 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6053 0.1384 0.0584 0.2460 0.0101 0.2694 :VZZ002: EFG INSIDE SPHERE 2 = -4.763916 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1605 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131104 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526753956 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5582287403 = 26.1667886439 sum_i Sigma_oo(i)*n(i)/2= 81.8258437197 *n/2= 81.7624992607 :EORB -0.61801642165 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443766422 Ry :2S 001: 2S -59.370459803 Ry :2PP001: 2P* -51.072433069 Ry :2P 001: 2P -50.155030203 Ry :3S 001: 3S -6.037940343 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.352 0.000 0.000 548.352 :1S 002: 1S -860.283084897 Ry :2S 002: 2S -108.415014339 Ry :2PP002: 2P* -96.771626617 Ry :2P 002: 2P -94.084334378 Ry :3S 002: 3S -13.171744136 Ry :3PP002: 3P* -9.260690556 Ry :3P 002: 3P -8.891634507 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962089 0.000000 14883.124218 14889.086308 :RTO002: 2 39.157680 0.000000 34991.582182 35030.739863 :RTO003: 3 13.991886 0.000000 0.000000 13.991886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7502692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487061 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533797 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487051 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000191 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000191 for atom 1 spin 1) 0.0000111 :BIG check (qbig,qrms,qtot) 0.637D-05 0.881D-05 0.111D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.175D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.132D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.208D+01 :INFO : Block 2 0.566D+00 :INFO : Block 3 0.178D+01 :INFO : Block 4 0.175D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 0.1279 Expected 0.0559 Next 0.9940 All 0.0486 :INFO : Bounds 0.103D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.704 RED 0.128 PRED 0.056 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.160D-04 |PRATT|= 0.186D-04 ANGLE= 9.0 DEGREES :DIRB : |BROYD|= 0.272D-04 |PRATT|= 0.273D-04 ANGLE= 24.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533785 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487054 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.258987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.537 0.000 0.000 -145.537 partial forces :FOR003: 3.ATOM 16.398 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.537 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.537000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.398000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE481:481. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.51790 *10**21 V / m**2 V20 TOT/SRF= 0.44851 -0.00862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25895 0.00000 0.00000 -0.25895 0.00000 0.00000 0.00000 -0.25895 0.00000 0.00000 -0.25895 0.00000 0.00000 0.00000 0.51790 0.00000 0.00000 0.51790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73656 *10**21 V / m**2 V20 TOT/SRF= -4.10198 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36828 0.00000 0.00000 2.36828 0.00000 0.00000 0.00000 2.36828 0.00000 0.00000 2.36828 0.00000 0.00000 0.00000 -4.73656 0.00000 0.00000 -4.73656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.910 0.000 0.000 -693.910 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.395 0.000 0.000 -16.395 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388287E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388287E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060485E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060485E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544480E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544480E-02 :DEN : DENSITY INTEGRALS = -5974.759160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54071 -0.46610 v5,v5c,v5x -1.36813 -0.60041 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503399 -3.5503399 -3.5423618 -3.5423618 -3.5409091 :EIG00006: -3.5390994 -2.9737265 -2.9733588 -2.1787689 -2.1787165 :EIG00011: -2.1781819 -2.1780273 -2.1772493 -2.1772493 -2.1771171 :EIG00016: -2.1771171 -2.1761290 -2.1760916 -0.4963038 -0.3971074 :EIG00021: -0.0042475 0.0929309 0.1389782 0.1389782 0.1749162 :EIG00026: 0.2346063 0.2346063 0.2747851 0.2942972 0.3495686 :EIG00031: 0.3574113 0.3574113 0.3965146 0.4764409 0.5779795 :EIG00036: 0.5779795 0.6146062 0.7297052 0.7630584 0.8250572 :EIG00041: 0.8250572 0.8257794 0.9270695 1.0974640 1.1368282 :EIG00046: 1.1368282 1.1624563 1.2066352 1.2195385 1.2195385 :EIG00051: 1.3338653 1.3739599 1.5010143 1.5082284 1.5082284 :EIG00056: 1.6336699 1.6336699 1.6419949 1.7083279 1.7083279 :EIG00061: 1.7564270 1.7744733 1.8146362 1.9697721 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125141 0.178410 2.00000000 :BAN00025: 25 0.140755 0.207465 2.00000000 :BAN00026: 26 0.182047 0.245711 2.00000000 :BAN00027: 27 0.209352 0.252065 2.00000000 :BAN00028: 28 0.217566 0.298520 2.00000000 :BAN00029: 29 0.223736 0.316661 2.00000000 :BAN00030: 30 0.232051 0.349569 1.95529418 :BAN00031: 31 0.288438 0.367071 1.88875646 :BAN00032: 32 0.288531 0.371102 1.86194782 :BAN00033: 33 0.323941 0.460617 0.18082010 :BAN00034: 34 0.324691 0.484739 0.11316650 :BAN00035: 35 0.404371 0.577980 0.00000000 :BAN00036: 36 0.404394 0.578110 0.00000000 :BAN00037: 37 0.614606 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816547 0.00000000 :BAN00039: 39 0.691327 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3347 0.0000 1.3571 1.2638 1.2158 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.481445 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.749989 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619171 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131112 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525801608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443765631 Ry :2S 001: 2S -59.370459448 Ry :2PP001: 2P* -51.072432639 Ry :2P 001: 2P -50.155029780 Ry :3S 001: 3S -6.037940991 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.362 0.000 0.000 548.362 :1S 002: 1S -860.283085005 Ry :2S 002: 2S -108.415014471 Ry :2PP002: 2P* -96.771626747 Ry :2P 002: 2P -94.084334507 Ry :3S 002: 3S -13.171744292 Ry :3PP002: 3P* -9.260690713 Ry :3P 002: 3P -8.891634664 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962374 0.000000 14883.124240 14889.086614 :RTO002: 2 39.158365 0.000000 34991.582239 35030.740603 :RTO003: 3 13.991883 0.000000 0.000000 13.991883 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500214 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488027 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533785 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487054 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004002 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000877 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0004002 for atom 1 spin 1) 0.0001644 :BIG check (qbig,qrms,qtot) 0.133D-03 0.167D-03 0.164D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.343D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.207D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.173D+01 :INFO : Block 4 0.183D+01 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 18.8797 Expected 0.9940 Next 0.0455 All 19.5479 :INFO : Bounds 0.503D-01 0.200D+00 0.220D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.694 RED 18.880 PRED 0.994 NEXT 0.046 :INFO : DMIXM and Projections 0.503D-01 0.455D-01 :DIRP : |BROYD|= 0.859D-05 |PRATT|= 0.537D-04 ANGLE= 122.2 DEGREES :DIRB : |BROYD|= 0.350D-04 |PRATT|= 0.267D-03 ANGLE= 111.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487047 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274943 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.548 0.000 0.000 -145.548 partial forces :FOR003: 3.ATOM 16.395 0.000 0.000 -16.395 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.548 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.395 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.548000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.395000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE482:482. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34427E+00 :EFG001: EFG = 0.51812 *10**21 V / m**2 V20 TOT/SRF= 0.44870 -0.00862 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25906 0.00000 0.00000 -0.25906 0.00000 0.00000 0.00000 -0.25906 0.00000 0.00000 -0.25906 0.00000 0.00000 0.00000 0.51812 0.00000 0.00000 0.51812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73666 *10**21 V / m**2 V20 TOT/SRF= -4.10206 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36833 0.00000 0.00000 2.36833 0.00000 0.00000 0.00000 2.36833 0.00000 0.00000 2.36833 0.00000 0.00000 0.00000 -4.73666 0.00000 0.00000 -4.73666 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00680 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.895 0.000 0.000 -693.895 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.397 0.000 0.000 -16.397 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388292E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388292E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060470E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060470E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544489E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544489E-02 :DEN : DENSITY INTEGRALS = -5974.759121 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54070 -0.60041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54070 -0.46610 v5,v5c,v5x -1.36813 -0.60041 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503397 -3.5503397 -3.5423617 -3.5423617 -3.5409096 :EIG00006: -3.5390999 -2.9737271 -2.9733594 -2.1787692 -2.1787168 :EIG00011: -2.1781822 -2.1780276 -2.1772495 -2.1772495 -2.1771174 :EIG00016: -2.1771174 -2.1761292 -2.1760918 -0.4963035 -0.3971073 :EIG00021: -0.0042474 0.0929315 0.1389783 0.1389783 0.1749168 :EIG00026: 0.2346065 0.2346065 0.2747848 0.2942970 0.3495690 :EIG00031: 0.3574114 0.3574114 0.3965149 0.4764408 0.5779793 :EIG00036: 0.5779793 0.6146064 0.7297055 0.7630582 0.8250573 :EIG00041: 0.8250573 0.8257793 0.9270694 1.0974636 1.1368283 :EIG00046: 1.1368283 1.1624561 1.2066350 1.2195385 1.2195385 :EIG00051: 1.3338652 1.3739601 1.5010145 1.5082282 1.5082282 :EIG00056: 1.6336698 1.6336698 1.6419956 1.7083281 1.7083281 :EIG00061: 1.7564267 1.7744735 1.8146362 1.9697717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125142 0.178411 2.00000000 :BAN00025: 25 0.140755 0.207465 2.00000000 :BAN00026: 26 0.182047 0.245711 2.00000000 :BAN00027: 27 0.209353 0.252066 2.00000000 :BAN00028: 28 0.217566 0.298520 2.00000000 :BAN00029: 29 0.223736 0.316660 2.00000000 :BAN00030: 30 0.232052 0.349570 1.95529636 :BAN00031: 31 0.288438 0.367071 1.88875905 :BAN00032: 32 0.288531 0.371102 1.86195080 :BAN00033: 33 0.323941 0.460617 0.18082545 :BAN00034: 34 0.324691 0.484739 0.11316835 :BAN00035: 35 0.404371 0.577979 0.00000000 :BAN00036: 36 0.404394 0.578110 0.00000000 :BAN00037: 37 0.614606 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816547 0.00000000 :BAN00039: 39 0.691327 0.863266 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3347 0.0000 1.3571 1.2638 1.2158 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.481244 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4603 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.749982 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619172 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131112 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525805637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443766831 Ry :2S 001: 2S -59.370460532 Ry :2PP001: 2P* -51.072433756 Ry :2P 001: 2P -50.155030894 Ry :3S 001: 3S -6.037941153 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.356 0.000 0.000 548.356 :1S 002: 1S -860.283085382 Ry :2S 002: 2S -108.415014792 Ry :2PP002: 2P* -96.771627075 Ry :2P 002: 2P -94.084334834 Ry :3S 002: 3S -13.171744579 Ry :3PP002: 3P* -9.260690999 Ry :3P 002: 3P -8.891634949 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962367 0.000000 14883.124233 14889.086600 :RTO002: 2 39.158365 0.000000 34991.582215 35030.740581 :RTO003: 3 13.991886 0.000000 0.000000 13.991886 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488034 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487047 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000889 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DIS : CHARGE DISTANCE ( 0.0004051 for atom 1 spin 1) 0.0001667 :BIG check (qbig,qrms,qtot) 0.135D-03 0.169D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.346D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.565D+00 :INFO : Block 3 0.168D+01 :INFO : Block 4 0.191D+01 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 1.0073 Expected 0.0455 Next 0.0383 All 1.0071 :INFO : Bounds 0.499D-01 0.200D+00 0.261D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 3.682 RED 1.007 PRED 0.046 NEXT 0.038 :INFO : DMIXM and Projections 0.499D-01 0.383D-01 :DIRP : |BROYD|= 0.429D-04 |PRATT|= 0.535D-04 ANGLE= 59.2 DEGREES :DIRB : |BROYD|= 0.939D-04 |PRATT|= 0.267D-03 ANGLE= 43.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533740 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554407 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487061 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.539 0.000 0.000 -145.539 partial forces :FOR003: 3.ATOM 16.397 0.000 0.000 -16.397 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 -145.539 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.397 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 -145.539000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.397000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE483:483. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51727 *10**21 V / m**2 V20 TOT/SRF= 0.44797 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25864 0.00000 0.00000 -0.25864 0.00000 0.00000 0.00000 -0.25864 0.00000 0.00000 -0.25864 0.00000 0.00000 0.00000 0.51727 0.00000 0.00000 0.51727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73619 *10**21 V / m**2 V20 TOT/SRF= -4.10166 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36809 0.00000 0.00000 2.36809 0.00000 0.00000 0.00000 2.36809 0.00000 0.00000 2.36809 0.00000 0.00000 0.00000 -4.73619 0.00000 0.00000 -4.73619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11067 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11067 0.00000 0.00000 -0.11067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.966 0.000 0.000 -693.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.388 0.000 0.000 -16.388 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388471E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388471E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544484E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544484E-02 :DEN : DENSITY INTEGRALS = -5974.759205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60041 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07460 0.54071 -0.46610 v5,v5c,v5x -1.36813 -0.60041 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503410 -3.5503410 -3.5423629 -3.5423629 -3.5409078 :EIG00006: -3.5390982 -2.9737240 -2.9733563 -2.1787689 -2.1787165 :EIG00011: -2.1781819 -2.1780273 -2.1772495 -2.1772495 -2.1771173 :EIG00016: -2.1771173 -2.1761292 -2.1760918 -0.4963050 -0.3971081 :EIG00021: -0.0042481 0.0929287 0.1389773 0.1389773 0.1749138 :EIG00026: 0.2346055 0.2346055 0.2747855 0.2942974 0.3495666 :EIG00031: 0.3574109 0.3574109 0.3965128 0.4764408 0.5779798 :EIG00036: 0.5779798 0.6146056 0.7297039 0.7630585 0.8250568 :EIG00041: 0.8250568 0.8257796 0.9270695 1.0974651 1.1368279 :EIG00046: 1.1368279 1.1624564 1.2066353 1.2195385 1.2195385 :EIG00051: 1.3338655 1.3739593 1.5010136 1.5082283 1.5082283 :EIG00056: 1.6336699 1.6336699 1.6419931 1.7083270 1.7083270 :EIG00061: 1.7564273 1.7744728 1.8146359 1.9697728 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125140 0.178410 2.00000000 :BAN00025: 25 0.140754 0.207465 2.00000000 :BAN00026: 26 0.182046 0.245710 2.00000000 :BAN00027: 27 0.209350 0.252064 2.00000000 :BAN00028: 28 0.217565 0.298520 2.00000000 :BAN00029: 29 0.223735 0.316661 2.00000000 :BAN00030: 30 0.232050 0.349567 1.95529418 :BAN00031: 31 0.288437 0.367070 1.88877522 :BAN00032: 32 0.288529 0.371101 1.86195797 :BAN00033: 33 0.323940 0.460617 0.18081919 :BAN00034: 34 0.324691 0.484739 0.11316875 :BAN00035: 35 0.404371 0.577980 0.00000000 :BAN00036: 36 0.404394 0.578110 0.00000000 :BAN00037: 37 0.614606 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816546 0.00000000 :BAN00039: 39 0.691328 0.863265 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156278 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3571 1.2638 1.2158 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.482156 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849515 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.750032 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131112 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525825103 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443761404 Ry :2S 001: 2S -59.370456391 Ry :2PP001: 2P* -51.072429374 Ry :2P 001: 2P -50.155026534 Ry :3S 001: 3S -6.037941142 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.390 0.000 0.000 548.390 :1S 002: 1S -860.283084858 Ry :2S 002: 2S -108.415014419 Ry :2PP002: 2P* -96.771626680 Ry :2P 002: 2P -94.084334442 Ry :3S 002: 3S -13.171744406 Ry :3PP002: 3P* -9.260690830 Ry :3P 002: 3P -8.891634786 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962395 0.000000 14883.124321 14889.086717 :RTO002: 2 39.158374 0.000000 34991.582360 35030.740734 :RTO003: 3 13.991870 0.000000 0.000000 13.991870 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500191 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554703 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533740 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554407 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487061 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003886 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000858 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000023 :DIS : CHARGE DISTANCE ( 0.0003886 for atom 1 spin 1) 0.0001589 :BIG check (qbig,qrms,qtot) 0.130D-03 0.162D-03 0.159D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.988D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.336D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.206D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.164D+01 :INFO : Block 4 0.202D+01 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 0.9695 Expected 0.0383 Next 0.0295 All 0.9709 :INFO : Bounds 0.514D-01 0.200D+00 0.339D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 3.672 RED 0.969 PRED 0.038 NEXT 0.029 :INFO : DMIXM and Projections 0.514D-01 0.295D-01 :DIRP : |BROYD|= 0.595D-04 |PRATT|= 0.532D-04 ANGLE= 68.6 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.267D-03 ANGLE= 47.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533678 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554415 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487064 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.576 0.000 0.000 -145.576 partial forces :FOR003: 3.ATOM 16.388 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.576 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.388 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.388000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE484:484. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51651 *10**21 V / m**2 V20 TOT/SRF= 0.44731 -0.00863 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25825 0.00000 0.00000 -0.25825 0.00000 0.00000 0.00000 -0.25825 0.00000 0.00000 -0.25825 0.00000 0.00000 0.00000 0.51651 0.00000 0.00000 0.51651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73567 *10**21 V / m**2 V20 TOT/SRF= -4.10121 0.00366 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36784 0.00000 0.00000 2.36784 0.00000 0.00000 0.00000 2.36784 0.00000 0.00000 2.36784 0.00000 0.00000 0.00000 -4.73567 0.00000 0.00000 -4.73567 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.007 0.000 0.000 -694.007 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.383 0.000 0.000 -16.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544510E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544510E-02 :DEN : DENSITY INTEGRALS = -5974.759305 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36814 -0.60042 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503412 -3.5503412 -3.5423631 -3.5423631 -3.5409049 :EIG00006: -3.5390952 -2.9737218 -2.9733541 -2.1787693 -2.1787169 :EIG00011: -2.1781822 -2.1780276 -2.1772501 -2.1772501 -2.1771179 :EIG00016: -2.1771179 -2.1761299 -2.1760925 -0.4963062 -0.3971089 :EIG00021: -0.0042489 0.0929267 0.1389773 0.1389773 0.1749122 :EIG00026: 0.2346052 0.2346052 0.2747868 0.2942988 0.3495654 :EIG00031: 0.3574113 0.3574113 0.3965117 0.4764405 0.5779804 :EIG00036: 0.5779804 0.6146049 0.7297029 0.7630588 0.8250562 :EIG00041: 0.8250562 0.8257800 0.9270695 1.0974658 1.1368276 :EIG00046: 1.1368276 1.1624561 1.2066351 1.2195384 1.2195384 :EIG00051: 1.3338656 1.3739588 1.5010128 1.5082279 1.5082279 :EIG00056: 1.6336699 1.6336699 1.6419917 1.7083263 1.7083263 :EIG00061: 1.7564275 1.7744728 1.8146357 1.9697732 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125138 0.178409 2.00000000 :BAN00025: 25 0.140754 0.207466 2.00000000 :BAN00026: 26 0.182045 0.245709 2.00000000 :BAN00027: 27 0.209349 0.252063 2.00000000 :BAN00028: 28 0.217565 0.298521 2.00000000 :BAN00029: 29 0.223734 0.316662 2.00000000 :BAN00030: 30 0.232048 0.349566 1.95529008 :BAN00031: 31 0.288437 0.367070 1.88877934 :BAN00032: 32 0.288529 0.371101 1.86195577 :BAN00033: 33 0.323941 0.460617 0.18080787 :BAN00034: 34 0.324692 0.484739 0.11316693 :BAN00035: 35 0.404371 0.577980 0.00000000 :BAN00036: 36 0.404395 0.578111 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816546 0.00000000 :BAN00039: 39 0.691328 0.863264 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156277 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3571 1.2638 1.2159 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.483147 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849516 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.750102 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619167 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131113 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.525826739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443754672 Ry :2S 001: 2S -59.370451266 Ry :2PP001: 2P* -51.072423972 Ry :2P 001: 2P -50.155021157 Ry :3S 001: 3S -6.037940018 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.411 0.000 0.000 548.411 :1S 002: 1S -860.283085040 Ry :2S 002: 2S -108.415014677 Ry :2PP002: 2P* -96.771626922 Ry :2P 002: 2P -94.084334686 Ry :3S 002: 3S -13.171744888 Ry :3PP002: 3P* -9.260691315 Ry :3P 002: 3P -8.891635277 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962413 0.000000 14883.124445 14889.086858 :RTO002: 2 39.158388 0.000000 34991.582524 35030.740912 :RTO003: 3 13.991860 0.000000 0.000000 13.991860 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500249 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554690 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488032 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191674 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533678 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554415 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487064 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003729 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000874 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000031 :DIS : CHARGE DISTANCE ( 0.0003729 for atom 1 spin 1) 0.0001544 :BIG check (qbig,qrms,qtot) 0.124D-03 0.156D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88596 DISTAN 0.959D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.324D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.205D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.159D+01 :INFO : Block 4 0.214D+01 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.9678 Expected 0.0295 Next 0.0300 All 0.9649 :INFO : Bounds 0.533D-01 0.200D+00 0.333D+01 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 3.660 RED 0.968 PRED 0.029 NEXT 0.030 :INFO : DMIXM and Projections 0.533D-01 0.300D-01 :DIRP : |BROYD|= 0.891D-05 |PRATT|= 0.534D-04 ANGLE= 60.6 DEGREES :DIRB : |BROYD|= 0.214D-04 |PRATT|= 0.267D-03 ANGLE= 40.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554418 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487067 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.596 0.000 0.000 -145.596 partial forces :FOR003: 3.ATOM 16.383 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.596 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.596000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.383000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE485:485. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51634 *10**21 V / m**2 V20 TOT/SRF= 0.44716 -0.00864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25817 0.00000 0.00000 -0.25817 0.00000 0.00000 0.00000 -0.25817 0.00000 0.00000 -0.25817 0.00000 0.00000 0.00000 0.51634 0.00000 0.00000 0.51634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73558 *10**21 V / m**2 V20 TOT/SRF= -4.10113 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36779 0.00000 0.00000 2.36779 0.00000 0.00000 0.00000 2.36779 0.00000 0.00000 2.36779 0.00000 0.00000 0.00000 -4.73558 0.00000 0.00000 -4.73558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09584 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.000 0.000 0.000 -694.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.383 0.000 0.000 -16.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388807E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388807E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060801E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060801E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544520E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544520E-02 :DEN : DENSITY INTEGRALS = -5974.759344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36814 -0.60042 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00277 0.67821 -0.67544 v5,v5c,v5x 0.00277 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503409 -3.5503409 -3.5423628 -3.5423628 -3.5409039 :EIG00006: -3.5390942 -2.9737219 -2.9733543 -2.1787691 -2.1787167 :EIG00011: -2.1781821 -2.1780275 -2.1772500 -2.1772500 -2.1771178 :EIG00016: -2.1771178 -2.1761298 -2.1760924 -0.4963062 -0.3971089 :EIG00021: -0.0042490 0.0929266 0.1389776 0.1389776 0.1749122 :EIG00026: 0.2346054 0.2346054 0.2747873 0.2942994 0.3495654 :EIG00031: 0.3574117 0.3574117 0.3965118 0.4764405 0.5779806 :EIG00036: 0.5779806 0.6146049 0.7297030 0.7630590 0.8250561 :EIG00041: 0.8250561 0.8257802 0.9270695 1.0974657 1.1368276 :EIG00046: 1.1368276 1.1624560 1.2066350 1.2195384 1.2195384 :EIG00051: 1.3338656 1.3739588 1.5010127 1.5082278 1.5082278 :EIG00056: 1.6336699 1.6336699 1.6419917 1.7083263 1.7083263 :EIG00061: 1.7564276 1.7744730 1.8146357 1.9697731 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125138 0.178409 2.00000000 :BAN00025: 25 0.140754 0.207466 2.00000000 :BAN00026: 26 0.182045 0.245710 2.00000000 :BAN00027: 27 0.209349 0.252063 2.00000000 :BAN00028: 28 0.217565 0.298521 2.00000000 :BAN00029: 29 0.223735 0.316662 2.00000000 :BAN00030: 30 0.232048 0.349566 1.95528975 :BAN00031: 31 0.288437 0.367071 1.88878075 :BAN00032: 32 0.288529 0.371101 1.86195577 :BAN00033: 33 0.323942 0.460617 0.18080659 :BAN00034: 34 0.324692 0.484739 0.11316713 :BAN00035: 35 0.404371 0.577981 0.00000000 :BAN00036: 36 0.404395 0.578111 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816546 0.00000000 :BAN00039: 39 0.691328 0.863264 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156272 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3571 1.2638 1.2159 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.483368 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849517 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.750118 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619168 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131113 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525816302 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443753615 Ry :2S 001: 2S -59.370450287 Ry :2PP001: 2P* -51.072422974 Ry :2P 001: 2P -50.155020161 Ry :3S 001: 3S -6.037939495 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.406 0.000 0.000 548.406 :1S 002: 1S -860.283084876 Ry :2S 002: 2S -108.415014530 Ry :2PP002: 2P* -96.771626773 Ry :2P 002: 2P -94.084334537 Ry :3S 002: 3S -13.171744764 Ry :3PP002: 3P* -9.260691192 Ry :3P 002: 3P -8.891635155 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962414 0.000000 14883.124460 14889.086874 :RTO002: 2 39.158386 0.000000 34991.582545 35030.740931 :RTO003: 3 13.991861 0.000000 0.000000 13.991861 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500274 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554645 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8488037 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191678 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554418 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487067 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000876 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0003688 for atom 1 spin 1) 0.0001531 :BIG check (qbig,qrms,qtot) 0.123D-03 0.155D-03 0.153D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.954D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.320D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.204D+01 :INFO : Block 2 0.564D+00 :INFO : Block 3 0.155D+01 :INFO : Block 4 0.228D+01 :INFO : Dynamic rescale 0.365D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 0.9922 Expected 0.0300 Next 0.0267 All 0.9900 :INFO : Bounds 0.539D-01 0.200D+00 0.374D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 3.647 RED 0.992 PRED 0.030 NEXT 0.027 :INFO : DMIXM and Projections 0.539D-01 0.267D-01 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.534D-04 ANGLE= 31.2 DEGREES :DIRB : |BROYD|= 0.369D-04 |PRATT|= 0.267D-03 ANGLE= 41.3 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554405 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487082 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274943 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.594 0.000 0.000 -145.594 partial forces :FOR003: 3.ATOM 16.383 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.594 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.383 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.594000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.383000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE486:486. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34426E+00 :EFG001: EFG = 0.51596 *10**21 V / m**2 V20 TOT/SRF= 0.44684 -0.00864 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25798 0.00000 0.00000 -0.25798 0.00000 0.00000 0.00000 -0.25798 0.00000 0.00000 -0.25798 0.00000 0.00000 0.00000 0.51596 0.00000 0.00000 0.51596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73542 *10**21 V / m**2 V20 TOT/SRF= -4.10099 0.00367 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36771 0.00000 0.00000 2.36771 0.00000 0.00000 0.00000 2.36771 0.00000 0.00000 2.36771 0.00000 0.00000 0.00000 -4.73542 0.00000 0.00000 -4.73542 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11066 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11066 0.00000 0.00000 -0.11066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.992 0.000 0.000 -693.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.382 0.000 0.000 -16.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388806E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388806E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060807E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060807E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544539E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544539E-02 :DEN : DENSITY INTEGRALS = -5974.759317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60042 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36814 -0.60042 -0.76772 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67821 -0.67544 v5,v5c,v5x 0.00276 0.67821 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503428 -3.5503428 -3.5423647 -3.5423647 -3.5409043 :EIG00006: -3.5390946 -2.9737220 -2.9733543 -2.1787682 -2.1787158 :EIG00011: -2.1781812 -2.1780266 -2.1772491 -2.1772491 -2.1771170 :EIG00016: -2.1771170 -2.1761290 -2.1760916 -0.4963061 -0.3971086 :EIG00021: -0.0042493 0.0929253 0.1389771 0.1389771 0.1749103 :EIG00026: 0.2346051 0.2346051 0.2747870 0.2942990 0.3495634 :EIG00031: 0.3574110 0.3574110 0.3965098 0.4764405 0.5779807 :EIG00036: 0.5779807 0.6146049 0.7297022 0.7630590 0.8250559 :EIG00041: 0.8250559 0.8257806 0.9270696 1.0974659 1.1368276 :EIG00046: 1.1368276 1.1624559 1.2066351 1.2195385 1.2195385 :EIG00051: 1.3338658 1.3739590 1.5010124 1.5082278 1.5082278 :EIG00056: 1.6336699 1.6336699 1.6419912 1.7083259 1.7083259 :EIG00061: 1.7564279 1.7744730 1.8146353 1.9697732 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125137 0.178409 2.00000000 :BAN00025: 25 0.140754 0.207465 2.00000000 :BAN00026: 26 0.182045 0.245709 2.00000000 :BAN00027: 27 0.209347 0.252062 2.00000000 :BAN00028: 28 0.217564 0.298521 2.00000000 :BAN00029: 29 0.223734 0.316662 2.00000000 :BAN00030: 30 0.232048 0.349564 1.95528702 :BAN00031: 31 0.288436 0.367070 1.88878833 :BAN00032: 32 0.288528 0.371101 1.86195755 :BAN00033: 33 0.323941 0.460617 0.18080153 :BAN00034: 34 0.324691 0.484738 0.11316558 :BAN00035: 35 0.404371 0.577981 0.00000000 :BAN00036: 36 0.404394 0.578111 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626729 0.816545 0.00000000 :BAN00039: 39 0.691328 0.863264 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156282 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3571 1.2638 1.2159 2.3909 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.483818 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849513 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.750143 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619166 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131113 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525833669 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443755649 Ry :2S 001: 2S -59.370451948 Ry :2PP001: 2P* -51.072424681 Ry :2P 001: 2P -50.155021864 Ry :3S 001: 3S -6.037940869 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.400 0.000 0.000 548.400 :1S 002: 1S -860.283084054 Ry :2S 002: 2S -108.415013742 Ry :2PP002: 2P* -96.771625983 Ry :2P 002: 2P -94.084333747 Ry :3S 002: 3S -13.171743909 Ry :3PP002: 3P* -9.260690339 Ry :3P 002: 3P -8.891634301 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962422 0.000000 14883.124456 14889.086878 :RTO002: 2 39.158371 0.000000 34991.582562 35030.740933 :RTO003: 3 13.991862 0.000000 0.000000 13.991862 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500200 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554740 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554405 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487082 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003710 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000824 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0003710 for atom 1 spin 1) 0.0001521 :BIG check (qbig,qrms,qtot) 0.124D-03 0.155D-03 0.152D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.939D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.320D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.203D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.151D+01 :INFO : Block 4 0.246D+01 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.9914 Expected 0.0267 Next 0.0186 All 0.9983 :INFO : Bounds 0.540D-01 0.200D+00 0.537D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 3.634 RED 0.991 PRED 0.027 NEXT 0.019 :INFO : DMIXM and Projections 0.540D-01 0.186D-01 :DIRP : |BROYD|= 0.827D-04 |PRATT|= 0.525D-04 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.237D-03 |PRATT|= 0.267D-03 ANGLE= 32.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533537 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554406 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274944 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.592 0.000 0.000 -145.592 partial forces :FOR003: 3.ATOM 16.382 0.000 0.000 -16.382 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 -145.592 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.382 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 -145.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.382000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE487:487. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.51351 *10**21 V / m**2 V20 TOT/SRF= 0.44471 -0.00866 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25676 0.00000 0.00000 -0.25676 0.00000 0.00000 0.00000 -0.25676 0.00000 0.00000 -0.25676 0.00000 0.00000 0.00000 0.51351 0.00000 0.00000 0.51351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73421 *10**21 V / m**2 V20 TOT/SRF= -4.09994 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36710 0.00000 0.00000 2.36710 0.00000 0.00000 0.00000 2.36710 0.00000 0.00000 2.36710 0.00000 0.00000 0.00000 -4.73421 0.00000 0.00000 -4.73421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.902 0.000 0.000 -693.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.379 0.000 0.000 -16.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388929E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388929E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544633E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544633E-02 :DEN : DENSITY INTEGRALS = -5974.759721 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36814 -0.60043 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503433 -3.5503433 -3.5423652 -3.5423652 -3.5408949 :EIG00006: -3.5390852 -2.9737235 -2.9733558 -2.1787642 -2.1787118 :EIG00011: -2.1781772 -2.1780226 -2.1772457 -2.1772457 -2.1771135 :EIG00016: -2.1771135 -2.1761257 -2.1760883 -0.4963058 -0.3971073 :EIG00021: -0.0042502 0.0929221 0.1389794 0.1389794 0.1749071 :EIG00026: 0.2346068 0.2346068 0.2747917 0.2943048 0.3495607 :EIG00031: 0.3574135 0.3574135 0.3965074 0.4764405 0.5779838 :EIG00036: 0.5779838 0.6146047 0.7297013 0.7630612 0.8250545 :EIG00041: 0.8250545 0.8257834 0.9270701 1.0974658 1.1368274 :EIG00046: 1.1368274 1.1624559 1.2066351 1.2195392 1.2195392 :EIG00051: 1.3338668 1.3739597 1.5010111 1.5082276 1.5082276 :EIG00056: 1.6336697 1.6336697 1.6419900 1.7083250 1.7083250 :EIG00061: 1.7564296 1.7744743 1.8146348 1.9697731 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178411 2.00000000 :BAN00025: 25 0.140756 0.207467 2.00000000 :BAN00026: 26 0.182045 0.245711 2.00000000 :BAN00027: 27 0.209345 0.252061 2.00000000 :BAN00028: 28 0.217566 0.298526 2.00000000 :BAN00029: 29 0.223735 0.316666 2.00000000 :BAN00030: 30 0.232046 0.349561 1.95527885 :BAN00031: 31 0.288438 0.367072 1.88881561 :BAN00032: 32 0.288529 0.371103 1.86196116 :BAN00033: 33 0.323945 0.460619 0.18077963 :BAN00034: 34 0.324695 0.484738 0.11316474 :BAN00035: 35 0.404373 0.577984 0.00000000 :BAN00036: 36 0.404396 0.578114 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626730 0.816545 0.00000000 :BAN00039: 39 0.691330 0.863264 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156274 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3570 1.2639 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.486864 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.750343 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619168 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131116 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525710699 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443749608 Ry :2S 001: 2S -59.370445095 Ry :2PP001: 2P* -51.072417844 Ry :2P 001: 2P -50.155015027 Ry :3S 001: 3S -6.037937671 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.340 0.000 0.000 548.340 :1S 002: 1S -860.283080001 Ry :2S 002: 2S -108.415009985 Ry :2PP002: 2P* -96.771622197 Ry :2P 002: 2P -94.084329965 Ry :3S 002: 3S -13.171740137 Ry :3PP002: 3P* -9.260686578 Ry :3P 002: 3P -8.891630546 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962453 0.000000 14883.124527 14889.086980 :RTO002: 2 39.158318 0.000000 34991.582749 35030.741067 :RTO003: 3 13.991872 0.000000 0.000000 13.991872 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500376 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554662 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487965 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191681 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533537 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554406 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003388 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000736 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000011 :DIS : CHARGE DISTANCE ( 0.0003388 for atom 1 spin 1) 0.0001378 :BIG check (qbig,qrms,qtot) 0.113D-03 0.142D-03 0.138D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.853D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.291D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.563D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.270D+01 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 0.9093 Expected 0.0186 Next 0.0203 All 0.9099 :INFO : Bounds 0.593D-01 0.200D+00 0.493D+01 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 3.624 RED 0.909 PRED 0.019 NEXT 0.020 :INFO : DMIXM and Projections 0.593D-01 0.203D-01 :DIRP : |BROYD|= 0.176D-04 |PRATT|= 0.523D-04 ANGLE= 37.9 DEGREES :DIRB : |BROYD|= 0.558D-04 |PRATT|= 0.267D-03 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533505 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554410 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274942 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.562 0.000 0.000 -145.562 partial forces :FOR003: 3.ATOM 16.379 0.000 0.000 -16.379 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 -145.562 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.379 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 -145.562000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.379000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE488:488. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.51300 *10**21 V / m**2 V20 TOT/SRF= 0.44427 -0.00867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25650 0.00000 0.00000 -0.25650 0.00000 0.00000 0.00000 -0.25650 0.00000 0.00000 -0.25650 0.00000 0.00000 0.00000 0.51300 0.00000 0.00000 0.51300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73392 *10**21 V / m**2 V20 TOT/SRF= -4.09970 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36696 0.00000 0.00000 2.36696 0.00000 0.00000 0.00000 2.36696 0.00000 0.00000 2.36696 0.00000 0.00000 0.00000 -4.73392 0.00000 0.00000 -4.73392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.884 0.000 0.000 -693.884 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.379 0.000 0.000 -16.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388940E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388940E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060971E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060971E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544649E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544649E-02 :DEN : DENSITY INTEGRALS = -5974.759839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60043 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36815 -0.60043 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503427 -3.5503427 -3.5423646 -3.5423646 -3.5408921 :EIG00006: -3.5390824 -2.9737238 -2.9733561 -2.1787634 -2.1787110 :EIG00011: -2.1781765 -2.1780218 -2.1772450 -2.1772450 -2.1771129 :EIG00016: -2.1771129 -2.1761251 -2.1760877 -0.4963057 -0.3971070 :EIG00021: -0.0042503 0.0929218 0.1389803 0.1389803 0.1749069 :EIG00026: 0.2346074 0.2346074 0.2747932 0.2943066 0.3495607 :EIG00031: 0.3574145 0.3574145 0.3965075 0.4764405 0.5779847 :EIG00036: 0.5779847 0.6146047 0.7297014 0.7630618 0.8250542 :EIG00041: 0.8250542 0.8257841 0.9270703 1.0974657 1.1368274 :EIG00046: 1.1368274 1.1624560 1.2066351 1.2195393 1.2195393 :EIG00051: 1.3338670 1.3739599 1.5010108 1.5082275 1.5082275 :EIG00056: 1.6336696 1.6336696 1.6419899 1.7083250 1.7083250 :EIG00061: 1.7564301 1.7744747 1.8146348 1.9697730 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125135 0.178411 2.00000000 :BAN00025: 25 0.140757 0.207468 2.00000000 :BAN00026: 26 0.182046 0.245712 2.00000000 :BAN00027: 27 0.209345 0.252061 2.00000000 :BAN00028: 28 0.217567 0.298527 2.00000000 :BAN00029: 29 0.223736 0.316667 2.00000000 :BAN00030: 30 0.232046 0.349561 1.95527755 :BAN00031: 31 0.288439 0.367073 1.88882052 :BAN00032: 32 0.288530 0.371104 1.86196148 :BAN00033: 33 0.323946 0.460620 0.18077536 :BAN00034: 34 0.324697 0.484738 0.11316509 :BAN00035: 35 0.404374 0.577985 0.00000000 :BAN00036: 36 0.404397 0.578115 0.00000000 :BAN00037: 37 0.614605 0.792992 0.00000000 :BAN00038: 38 0.626730 0.816545 0.00000000 :BAN00039: 39 0.691330 0.863264 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156268 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3570 1.2639 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.487555 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849511 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.750386 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131117 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525668753 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443747525 Ry :2S 001: 2S -59.370442743 Ry :2PP001: 2P* -51.072415505 Ry :2P 001: 2P -50.155012687 Ry :3S 001: 3S -6.037936247 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.328 0.000 0.000 548.328 :1S 002: 1S -860.283079231 Ry :2S 002: 2S -108.415009279 Ry :2PP002: 2P* -96.771621485 Ry :2P 002: 2P -94.084329253 Ry :3S 002: 3S -13.171739431 Ry :3PP002: 3P* -9.260685874 Ry :3P 002: 3P -8.891629843 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962458 0.000000 14883.124539 14889.086996 :RTO002: 2 39.158309 0.000000 34991.582781 35030.741090 :RTO003: 3 13.991874 0.000000 0.000000 13.991874 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554604 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533505 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554410 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003291 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000732 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0003291 for atom 1 spin 1) 0.0001347 :BIG check (qbig,qrms,qtot) 0.110D-03 0.138D-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 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88594 DISTAN 0.835D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.283D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.202D+01 :INFO : Block 2 0.562D+00 :INFO : Block 3 0.144D+01 :INFO : Block 4 0.301D+01 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 0.9753 Expected 0.0203 Next 0.0193 All 0.9726 :INFO : Bounds 0.610D-01 0.200D+00 0.519D+01 0.610D-01 :DIRM : MEMORY 8/8 RESCALE 3.613 RED 0.975 PRED 0.020 NEXT 0.019 :INFO : DMIXM and Projections 0.610D-01 0.193D-01 :DIRP : |BROYD|= 0.169D-04 |PRATT|= 0.524D-04 ANGLE= 22.2 DEGREES :DIRB : |BROYD|= 0.609D-04 |PRATT|= 0.267D-03 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554408 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487183 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.556 0.000 0.000 -145.556 partial forces :FOR003: 3.ATOM 16.379 0.000 0.000 -16.379 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 -145.556 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.379 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 -145.556000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.379000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE489:489. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34425E+00 :EFG001: EFG = 0.51255 *10**21 V / m**2 V20 TOT/SRF= 0.44388 -0.00867 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25628 0.00000 0.00000 -0.25628 0.00000 0.00000 0.00000 -0.25628 0.00000 0.00000 -0.25628 0.00000 0.00000 0.00000 0.51255 0.00000 0.00000 0.51255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14707E+00 :EFG002: EFG = -4.73364 *10**21 V / m**2 V20 TOT/SRF= -4.09945 0.00368 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36682 0.00000 0.00000 2.36682 0.00000 0.00000 0.00000 2.36682 0.00000 0.00000 2.36682 0.00000 0.00000 0.00000 -4.73364 0.00000 0.00000 -4.73364 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51428E+00 :EFG003: EFG = -0.11065 *10**21 V / m**2 V20 TOT/SRF= -0.09583 -0.00679 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 0.05533 0.00000 0.00000 0.05533 0.00000 0.00000 0.00000 -0.11065 0.00000 0.00000 -0.11065 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 693.887 0.000 0.000 -693.887 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.379 0.000 0.000 -16.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4388901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060970E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060970E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544654E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544654E-02 :DEN : DENSITY INTEGRALS = -5974.759917 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54071 -0.60044 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07461 0.54071 -0.46610 v5,v5c,v5x -1.36815 -0.60044 -0.76771 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00276 0.67820 -0.67544 v5,v5c,v5x 0.00276 0.67820 -0.67544 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503429 -3.5503429 -3.5423647 -3.5423647 -3.5408900 :EIG00006: -3.5390802 -2.9737235 -2.9733559 -2.1787626 -2.1787102 :EIG00011: -2.1781757 -2.1780211 -2.1772444 -2.1772444 -2.1771122 :EIG00016: -2.1771122 -2.1761245 -2.1760871 -0.4963057 -0.3971067 :EIG00021: -0.0042505 0.0929210 0.1389808 0.1389808 0.1749061 :EIG00026: 0.2346078 0.2346078 0.2747943 0.2943079 0.3495601 :EIG00031: 0.3574151 0.3574151 0.3965070 0.4764406 0.5779854 :EIG00036: 0.5779854 0.6146047 0.7297012 0.7630624 0.8250540 :EIG00041: 0.8250540 0.8257848 0.9270704 1.0974659 1.1368274 :EIG00046: 1.1368274 1.1624562 1.2066353 1.2195395 1.2195395 :EIG00051: 1.3338673 1.3739601 1.5010106 1.5082275 1.5082275 :EIG00056: 1.6336696 1.6336696 1.6419896 1.7083248 1.7083248 :EIG00061: 1.7564307 1.7744749 1.8146348 1.9697732 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125134 0.178411 2.00000000 :BAN00025: 25 0.140757 0.207469 2.00000000 :BAN00026: 26 0.182046 0.245712 2.00000000 :BAN00027: 27 0.209344 0.252061 2.00000000 :BAN00028: 28 0.217567 0.298529 2.00000000 :BAN00029: 29 0.223736 0.316668 2.00000000 :BAN00030: 30 0.232045 0.349561 1.95527554 :BAN00031: 31 0.288439 0.367073 1.88882713 :BAN00032: 32 0.288530 0.371104 1.86196248 :BAN00033: 33 0.323947 0.460620 0.18077004 :BAN00034: 34 0.324698 0.484738 0.11316480 :BAN00035: 35 0.404374 0.577985 0.00000000 :BAN00036: 36 0.404398 0.578116 0.00000000 :BAN00037: 37 0.614605 0.792993 0.00000000 :BAN00038: 38 0.626730 0.816545 0.00000000 :BAN00039: 39 0.691331 0.863264 0.00000000 Energy to separate low and high energystates: -0.05425 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43070 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156267 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2276 0.0302 2.1446 4.3348 0.0000 1.3570 1.2639 1.2159 2.3908 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1572 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.488253 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849510 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616610.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1097 -0.4080 0.0112 -0.5284 9.9617 -2.1775 0.0002 -2.4604 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.750419 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619169 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131118 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525641930 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443746763 Ry :2S 001: 2S -59.370441404 Ry :2PP001: 2P* -51.072414223 Ry :2P 001: 2P -50.155011400 Ry :3S 001: 3S -6.037935514 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.328 0.000 0.000 548.328 :1S 002: 1S -860.283078504 Ry :2S 002: 2S -108.415008618 Ry :2PP002: 2P* -96.771620818 Ry :2P 002: 2P -94.084328587 Ry :3S 002: 3S -13.171738739 Ry :3PP002: 3P* -9.260685183 Ry :3P 002: 3P -8.891629151 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962466 0.000000 14883.124529 14889.086995 :RTO002: 2 39.158301 0.000000 34991.582787 35030.741087 :RTO003: 3 13.991873 0.000000 0.000000 13.991873 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554592 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487969 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191693 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554408 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487183 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000714 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0003209 for atom 1 spin 1) 0.0001314 :BIG check (qbig,qrms,qtot) 0.107D-03 0.134D-03 0.131D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88595 DISTAN 0.813D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.276D-02 % :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Block 1 0.231D+01 :INFO : Block 2 0.547D+00 :INFO : Block 3 0.152D+01 :INFO : Block 4 0.517D+01 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.9746 Expected 0.0193 Next 0.0592 All 0.9749 :INFO : Bounds 0.625D-01 0.200D+00 0.169D+01 0.625D-01 :DIRM : MEMORY 8/8 RESCALE 4.244 RED 0.975 PRED 0.019 NEXT 0.059 :INFO : DMIXM and Projections 0.625D-01 0.592D-01 :DIRP : |BROYD|= 0.764D-03 |PRATT|= 0.615D-04 ANGLE= 23.1 DEGREES :DIRB : |BROYD|= 0.237D-02 |PRATT|= 0.269D-03 ANGLE= 28.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487719 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.559 0.000 0.000 -145.559 partial forces :FOR003: 3.ATOM 16.379 0.000 0.000 -16.379 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 -145.559 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.379 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 -145.559000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.379000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE490:490. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49487 *10**21 V / m**2 V20 TOT/SRF= 0.42857 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24743 0.00000 0.00000 -0.24743 0.00000 0.00000 0.00000 -0.24743 0.00000 0.00000 -0.24743 0.00000 0.00000 0.00000 0.49487 0.00000 0.00000 0.49487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72252 *10**21 V / m**2 V20 TOT/SRF= -4.08983 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36126 0.00000 0.00000 2.36126 0.00000 0.00000 0.00000 2.36126 0.00000 0.00000 2.36126 0.00000 0.00000 0.00000 -4.72252 0.00000 0.00000 -4.72252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.073 0.000 0.000 -694.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.363 0.000 0.000 -16.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387616E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544835E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544835E-02 :DEN : DENSITY INTEGRALS = -5974.762901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46611 v5,v5c,v5x -1.36823 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503496 -3.5503496 -3.5423710 -3.5423710 -3.5408085 :EIG00006: -3.5389986 -2.9737102 -2.9733425 -2.1787341 -2.1786817 :EIG00011: -2.1781480 -2.1779934 -2.1772201 -2.1772201 -2.1770880 :EIG00016: -2.1770880 -2.1761009 -2.1760635 -0.4963069 -0.3970979 :EIG00021: -0.0042564 0.0928893 0.1389981 0.1389981 0.1748726 :EIG00026: 0.2346196 0.2346196 0.2748368 0.2943574 0.3495325 :EIG00031: 0.3574361 0.3574361 0.3964833 0.4764449 0.5780139 :EIG00036: 0.5780139 0.6146047 0.7296909 0.7630849 0.8250449 :EIG00041: 0.8250449 0.8258106 0.9270773 1.0974749 1.1368290 :EIG00046: 1.1368290 1.1624650 1.2066432 1.2195479 1.2195479 :EIG00051: 1.3338794 1.3739665 1.5009991 1.5082282 1.5082282 :EIG00056: 1.6336706 1.6336706 1.6419735 1.7083200 1.7083200 :EIG00061: 1.7564536 1.7744847 1.8146328 1.9697809 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125115 0.178420 2.00000000 :BAN00025: 25 0.140773 0.207487 2.00000000 :BAN00026: 26 0.182048 0.245726 2.00000000 :BAN00027: 27 0.209320 0.252052 2.00000000 :BAN00028: 28 0.217580 0.298570 2.00000000 :BAN00029: 29 0.223746 0.316703 2.00000000 :BAN00030: 30 0.232029 0.349533 1.95519609 :BAN00031: 31 0.288452 0.367091 1.88908750 :BAN00032: 32 0.288533 0.371120 1.86200042 :BAN00033: 33 0.323980 0.460638 0.18056029 :BAN00034: 34 0.324730 0.484739 0.11315186 :BAN00035: 35 0.404395 0.578014 0.00000000 :BAN00036: 36 0.404419 0.578144 0.00000000 :BAN00037: 37 0.614605 0.793001 0.00000000 :BAN00038: 38 0.626741 0.816542 0.00000000 :BAN00039: 39 0.691347 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43071 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156231 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4794 6.2275 0.0302 2.1446 4.3348 0.0000 1.3568 1.2642 1.2160 2.3904 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4136 0.1358 6.1571 0.2693 0.0242 0.1895 :VZZ001: EFG INSIDE SPHERE 1 = 0.515287 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849487 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5592 1.0573 0.0000 2.0052 2.0055 2.0031 4.0062 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0905 0.1239 1.6054 0.1384 0.0584 0.2458 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.751726 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619170 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1991 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3113 0.1602 0.0644 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.131146 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.524668032 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5335535688 = 26.1636284834 sum_i Sigma_oo(i)*n(i)/2= 81.8057390125 *n/2= 81.8530186895 :EORB -0.634949717064 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443713365 Ry :2S 001: 2S -59.370388090 Ry :2PP001: 2P* -51.072362772 Ry :2P 001: 2P -50.154959799 Ry :3S 001: 3S -6.037908835 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.379 0.000 0.000 548.379 :1S 002: 1S -860.283050178 Ry :2S 002: 2S -108.414982948 Ry :2PP002: 2P* -96.771594860 Ry :2P 002: 2P -94.084302667 Ry :3S 002: 3S -13.171712406 Ry :3PP002: 3P* -9.260658880 Ry :3P 002: 3P -8.891602840 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.962794 0.000000 14883.124211 14889.087005 :RTO002: 2 39.157995 0.000000 34991.583102 35030.741098 :RTO003: 3 13.991821 0.000000 0.000000 13.991821 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7501662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554231 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487738 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191696 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487719 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000171 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000044 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000054 :DIS : CHARGE DISTANCE ( 0.0000171 for atom 1 spin 1) 0.0000090 :BIG check (qbig,qrms,qtot) 0.570D-05 0.754D-05 0.896D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.101D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.134D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.218D+01 :INFO : Block 2 0.561D+00 :INFO : Block 3 0.147D+01 :INFO : Block 4 0.258D+01 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.0944 Expected 0.0592 Next 0.9938 All 0.0542 :INFO : Bounds 0.125D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 0.094 PRED 0.059 NEXT 0.994 :INFO : DMIXM and Projections 0.101D+00 0.994D+00 :DIRP : |BROYD|= 0.145D-04 |PRATT|= 0.114D-04 ANGLE= 11.5 DEGREES :DIRB : |BROYD|= 0.249D-04 |PRATT|= 0.234D-04 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532594 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554314 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.274931 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.694 0.000 0.000 -145.694 partial forces :FOR003: 3.ATOM 16.363 0.000 0.000 -16.363 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 -145.694 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.363 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 -145.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.363000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE491:491. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49483 *10**21 V / m**2 V20 TOT/SRF= 0.42854 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24742 0.00000 0.00000 -0.24742 0.00000 0.00000 0.00000 -0.24742 0.00000 0.00000 -0.24742 0.00000 0.00000 0.00000 0.49483 0.00000 0.00000 0.49483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72257 *10**21 V / m**2 V20 TOT/SRF= -4.08986 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36128 0.00000 0.00000 2.36128 0.00000 0.00000 0.00000 2.36128 0.00000 0.00000 2.36128 0.00000 0.00000 0.00000 -4.72257 0.00000 0.00000 -4.72257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.096 0.000 0.000 -694.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.362 0.000 0.000 -16.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544810E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544810E-02 :DEN : DENSITY INTEGRALS = -5974.762938 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46611 v5,v5c,v5x -1.36823 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503503 -3.5503503 -3.5423717 -3.5423717 -3.5408087 :EIG00006: -3.5389988 -2.9737099 -2.9733422 -2.1787336 -2.1786811 :EIG00011: -2.1781474 -2.1779928 -2.1772196 -2.1772196 -2.1770874 :EIG00016: -2.1770874 -2.1761004 -2.1760630 -0.4963070 -0.3970979 :EIG00021: -0.0042564 0.0928888 0.1389978 0.1389978 0.1748719 :EIG00026: 0.2346194 0.2346194 0.2748366 0.2943571 0.3495318 :EIG00031: 0.3574358 0.3574358 0.3964826 0.4764451 0.5780139 :EIG00036: 0.5780139 0.6146048 0.7296905 0.7630849 0.8250450 :EIG00041: 0.8250450 0.8258107 0.9270774 1.0974753 1.1368291 :EIG00046: 1.1368291 1.1624653 1.2066436 1.2195480 1.2195480 :EIG00051: 1.3338795 1.3739665 1.5009991 1.5082284 1.5082284 :EIG00056: 1.6336707 1.6336707 1.6419731 1.7083200 1.7083200 :EIG00061: 1.7564539 1.7744845 1.8146328 1.9697813 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125114 0.178419 2.00000000 :BAN00025: 25 0.140773 0.207487 2.00000000 :BAN00026: 26 0.182047 0.245725 2.00000000 :BAN00027: 27 0.209319 0.252052 2.00000000 :BAN00028: 28 0.217580 0.298570 2.00000000 :BAN00029: 29 0.223745 0.316702 2.00000000 :BAN00030: 30 0.232029 0.349533 1.95519618 :BAN00031: 31 0.288452 0.367091 1.88909329 :BAN00032: 32 0.288532 0.371120 1.86200386 :BAN00033: 33 0.323979 0.460638 0.18056087 :BAN00034: 34 0.324730 0.484739 0.11315234 :BAN00035: 35 0.404395 0.578014 0.00000000 :BAN00036: 36 0.404418 0.578144 0.00000000 :BAN00037: 37 0.614605 0.793001 0.00000000 :BAN00038: 38 0.626741 0.816542 0.00000000 :BAN00039: 39 0.691347 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495399 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849682 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772121 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619303 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523638577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443712429 Ry :2S 001: 2S -59.370387754 Ry :2PP001: 2P* -51.072362355 Ry :2P 001: 2P -50.154959389 Ry :3S 001: 3S -6.037909313 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.392 0.000 0.000 548.392 :1S 002: 1S -860.283049055 Ry :2S 002: 2S -108.414981947 Ry :2PP002: 2P* -96.771593833 Ry :2P 002: 2P -94.084301643 Ry :3S 002: 3S -13.171711831 Ry :3PP002: 3P* -9.260658310 Ry :3P 002: 3P -8.891602278 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963127 0.000000 14883.124140 14889.087267 :RTO002: 2 39.159015 0.000000 34991.583038 35030.742052 :RTO003: 3 13.991836 0.000000 0.000000 13.991836 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547833 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489688 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193025 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532594 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554314 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004558 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001771 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001270 :DIS : CHARGE DISTANCE ( 0.0004558 for atom 1 spin 1) 0.0002533 :BIG check (qbig,qrms,qtot) 0.152D-03 0.206D-03 0.253D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.994D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.219D+01 :INFO : Block 2 0.570D+00 :INFO : Block 3 0.140D+01 :INFO : Block 4 0.220D+01 :INFO : Dynamic rescale 0.389D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 16.8461 Expected 0.9938 Next 0.0484 All 19.5749 :INFO : Bounds 0.503D-01 0.200D+00 0.207D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.891 RED 16.846 PRED 0.994 NEXT 0.048 :INFO : DMIXM and Projections 0.503D-01 0.484D-01 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.555D-04 ANGLE= 128.2 DEGREES :DIRB : |BROYD|= 0.187D-04 |PRATT|= 0.228D-03 ANGLE= 118.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554326 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487718 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.704 0.000 0.000 -145.704 partial forces :FOR003: 3.ATOM 16.362 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.704 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.704000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.362000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE492:492. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49482 *10**21 V / m**2 V20 TOT/SRF= 0.42853 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24741 0.00000 0.00000 -0.24741 0.00000 0.00000 0.00000 -0.24741 0.00000 0.00000 -0.24741 0.00000 0.00000 0.00000 0.49482 0.00000 0.00000 0.49482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72252 *10**21 V / m**2 V20 TOT/SRF= -4.08982 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36126 0.00000 0.00000 2.36126 0.00000 0.00000 0.00000 2.36126 0.00000 0.00000 2.36126 0.00000 0.00000 0.00000 -4.72252 0.00000 0.00000 -4.72252 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.071 0.000 0.000 -694.071 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.362 0.000 0.000 -16.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387627E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387627E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061068E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061068E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544829E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544829E-02 :DEN : DENSITY INTEGRALS = -5974.762961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46611 v5,v5c,v5x -1.36823 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503491 -3.5503491 -3.5423705 -3.5423705 -3.5408078 :EIG00006: -3.5389978 -2.9737104 -2.9733427 -2.1787339 -2.1786815 :EIG00011: -2.1781478 -2.1779932 -2.1772200 -2.1772200 -2.1770878 :EIG00016: -2.1770878 -2.1761008 -2.1760634 -0.4963069 -0.3970979 :EIG00021: -0.0042563 0.0928895 0.1389984 0.1389984 0.1748730 :EIG00026: 0.2346198 0.2346198 0.2748372 0.2943579 0.3495329 :EIG00031: 0.3574364 0.3574364 0.3964838 0.4764450 0.5780141 :EIG00036: 0.5780141 0.6146047 0.7296911 0.7630850 0.8250449 :EIG00041: 0.8250449 0.8258107 0.9270774 1.0974749 1.1368290 :EIG00046: 1.1368290 1.1624651 1.2066432 1.2195479 1.2195479 :EIG00051: 1.3338794 1.3739665 1.5009992 1.5082282 1.5082282 :EIG00056: 1.6336706 1.6336706 1.6419735 1.7083201 1.7083201 :EIG00061: 1.7564537 1.7744847 1.8146329 1.9697809 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125115 0.178420 2.00000000 :BAN00025: 25 0.140774 0.207488 2.00000000 :BAN00026: 26 0.182048 0.245726 2.00000000 :BAN00027: 27 0.209320 0.252053 2.00000000 :BAN00028: 28 0.217581 0.298571 2.00000000 :BAN00029: 29 0.223746 0.316703 2.00000000 :BAN00030: 30 0.232029 0.349534 1.95519564 :BAN00031: 31 0.288453 0.367091 1.88908403 :BAN00032: 32 0.288533 0.371120 1.86199801 :BAN00033: 33 0.323980 0.460638 0.18055870 :BAN00034: 34 0.324731 0.484739 0.11315137 :BAN00035: 35 0.404395 0.578014 0.00000000 :BAN00036: 36 0.404419 0.578144 0.00000000 :BAN00037: 37 0.614605 0.793001 0.00000000 :BAN00038: 38 0.626741 0.816542 0.00000000 :BAN00039: 39 0.691347 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155583 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495351 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772130 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619304 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523620389 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443711431 Ry :2S 001: 2S -59.370386656 Ry :2PP001: 2P* -51.072361266 Ry :2P 001: 2P -50.154958300 Ry :3S 001: 3S -6.037908178 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.377 0.000 0.000 548.377 :1S 002: 1S -860.283049770 Ry :2S 002: 2S -108.414982589 Ry :2PP002: 2P* -96.771594489 Ry :2P 002: 2P -94.084302298 Ry :3S 002: 3S -13.171712253 Ry :3PP002: 3P* -9.260658730 Ry :3P 002: 3P -8.891602694 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963122 0.000000 14883.124189 14889.087311 :RTO002: 2 39.159018 0.000000 34991.583089 35030.742107 :RTO003: 3 13.991838 0.000000 0.000000 13.991838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507970 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547756 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489716 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193040 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554326 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487718 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001796 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001286 :DIS : CHARGE DISTANCE ( 0.0004621 for atom 1 spin 1) 0.0002568 :BIG check (qbig,qrms,qtot) 0.154D-03 0.209D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.101D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.220D+01 :INFO : Block 2 0.579D+00 :INFO : Block 3 0.135D+01 :INFO : Block 4 0.196D+01 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 1.0132 Expected 0.0484 Next 0.0469 All 1.0145 :INFO : Bounds 0.496D-01 0.200D+00 0.213D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.862 RED 1.013 PRED 0.048 NEXT 0.047 :INFO : DMIXM and Projections 0.496D-01 0.469D-01 :DIRP : |BROYD|= 0.216D-04 |PRATT|= 0.549D-04 ANGLE= 132.8 DEGREES :DIRB : |BROYD|= 0.417D-04 |PRATT|= 0.228D-03 ANGLE= 116.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554350 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.694 0.000 0.000 -145.694 partial forces :FOR003: 3.ATOM 16.362 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.694 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.362000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE493:493. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49500 *10**21 V / m**2 V20 TOT/SRF= 0.42869 -0.00890 V22 TOT/SRF= 0.00000 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 0.49500 0.00000 0.00000 0.49500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72251 *10**21 V / m**2 V20 TOT/SRF= -4.08981 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36125 0.00000 0.00000 2.36125 0.00000 0.00000 0.00000 2.36125 0.00000 0.00000 2.36125 0.00000 0.00000 0.00000 -4.72251 0.00000 0.00000 -4.72251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.018 0.000 0.000 -694.018 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.364 0.000 0.000 -16.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061134E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061134E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544863E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544863E-02 :DEN : DENSITY INTEGRALS = -5974.762979 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60053 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46611 v5,v5c,v5x -1.36822 -0.60053 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503466 -3.5503466 -3.5423680 -3.5423680 -3.5408066 :EIG00006: -3.5389967 -2.9737115 -2.9733438 -2.1787349 -2.1786825 :EIG00011: -2.1781488 -2.1779942 -2.1772210 -2.1772210 -2.1770888 :EIG00016: -2.1770888 -2.1761018 -2.1760644 -0.4963066 -0.3970980 :EIG00021: -0.0042562 0.0928913 0.1389996 0.1389996 0.1748756 :EIG00026: 0.2346206 0.2346206 0.2748379 0.2943591 0.3495356 :EIG00031: 0.3574376 0.3574376 0.3964864 0.4764447 0.5780142 :EIG00036: 0.5780142 0.6146047 0.7296922 0.7630849 0.8250449 :EIG00041: 0.8250449 0.8258105 0.9270772 1.0974738 1.1368288 :EIG00046: 1.1368288 1.1624645 1.2066426 1.2195476 1.2195476 :EIG00051: 1.3338790 1.3739664 1.5009994 1.5082280 1.5082280 :EIG00056: 1.6336703 1.6336703 1.6419747 1.7083205 1.7083205 :EIG00061: 1.7564531 1.7744850 1.8146331 1.9697801 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125116 0.178420 2.00000000 :BAN00025: 25 0.140774 0.207488 2.00000000 :BAN00026: 26 0.182049 0.245727 2.00000000 :BAN00027: 27 0.209322 0.252055 2.00000000 :BAN00028: 28 0.217582 0.298572 2.00000000 :BAN00029: 29 0.223747 0.316704 2.00000000 :BAN00030: 30 0.232030 0.349536 1.95520012 :BAN00031: 31 0.288455 0.367092 1.88907918 :BAN00032: 32 0.288536 0.371122 1.86199845 :BAN00033: 33 0.323982 0.460639 0.18056728 :BAN00034: 34 0.324733 0.484739 0.11315496 :BAN00035: 35 0.404397 0.578014 0.00000000 :BAN00036: 36 0.404421 0.578144 0.00000000 :BAN00037: 37 0.614605 0.793000 0.00000000 :BAN00038: 38 0.626740 0.816543 0.00000000 :BAN00039: 39 0.691348 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43080 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155568 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.494990 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849690 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772133 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619307 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523589345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443710250 Ry :2S 001: 2S -59.370385252 Ry :2PP001: 2P* -51.072359895 Ry :2P 001: 2P -50.154956925 Ry :3S 001: 3S -6.037906149 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.348 0.000 0.000 548.348 :1S 002: 1S -860.283051332 Ry :2S 002: 2S -108.414983995 Ry :2PP002: 2P* -96.771595925 Ry :2P 002: 2P -94.084303729 Ry :3S 002: 3S -13.171713248 Ry :3PP002: 3P* -9.260659720 Ry :3P 002: 3P -8.891603676 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963107 0.000000 14883.124279 14889.087386 :RTO002: 2 39.159026 0.000000 34991.583177 35030.742203 :RTO003: 3 13.991843 0.000000 0.000000 13.991843 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547603 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489772 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193071 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004742 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001853 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001319 :DIS : CHARGE DISTANCE ( 0.0004742 for atom 1 spin 1) 0.0002638 :BIG check (qbig,qrms,qtot) 0.158D-03 0.215D-03 0.264D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.103D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.303D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.588D+00 :INFO : Block 3 0.130D+01 :INFO : Block 4 0.180D+01 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 1.0259 Expected 0.0469 Next 0.0453 All 1.0277 :INFO : Bounds 0.483D-01 0.200D+00 0.221D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 3.836 RED 1.026 PRED 0.047 NEXT 0.045 :INFO : DMIXM and Projections 0.483D-01 0.453D-01 :DIRP : |BROYD|= 0.458D-05 |PRATT|= 0.544D-04 ANGLE= 32.3 DEGREES :DIRB : |BROYD|= 0.163D-04 |PRATT|= 0.228D-03 ANGLE= 64.6 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554340 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487712 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269360 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.670 0.000 0.000 -145.670 partial forces :FOR003: 3.ATOM 16.364 0.000 0.000 -16.364 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.670 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.364 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.670000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.364000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE494:494. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49489 *10**21 V / m**2 V20 TOT/SRF= 0.42859 -0.00890 V22 TOT/SRF= 0.00000 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 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72256 *10**21 V / m**2 V20 TOT/SRF= -4.08985 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36128 0.00000 0.00000 2.36128 0.00000 0.00000 0.00000 2.36128 0.00000 0.00000 2.36128 0.00000 0.00000 0.00000 -4.72256 0.00000 0.00000 -4.72256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.039 0.000 0.000 -694.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.363 0.000 0.000 -16.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387728E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387728E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544855E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544855E-02 :DEN : DENSITY INTEGRALS = -5974.762965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46611 v5,v5c,v5x -1.36822 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503477 -3.5503477 -3.5423691 -3.5423691 -3.5408072 :EIG00006: -3.5389973 -2.9737110 -2.9733433 -2.1787346 -2.1786822 :EIG00011: -2.1781485 -2.1779939 -2.1772207 -2.1772207 -2.1770885 :EIG00016: -2.1770885 -2.1761015 -2.1760641 -0.4963069 -0.3970980 :EIG00021: -0.0042563 0.0928904 0.1389990 0.1389990 0.1748744 :EIG00026: 0.2346201 0.2346201 0.2748375 0.2943584 0.3495344 :EIG00031: 0.3574370 0.3574370 0.3964852 0.4764447 0.5780141 :EIG00036: 0.5780141 0.6146046 0.7296916 0.7630849 0.8250449 :EIG00041: 0.8250449 0.8258105 0.9270773 1.0974743 1.1368289 :EIG00046: 1.1368289 1.1624646 1.2066428 1.2195477 1.2195477 :EIG00051: 1.3338791 1.3739664 1.5009993 1.5082280 1.5082280 :EIG00056: 1.6336704 1.6336704 1.6419741 1.7083202 1.7083202 :EIG00061: 1.7564532 1.7744848 1.8146330 1.9697804 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125115 0.178420 2.00000000 :BAN00025: 25 0.140774 0.207488 2.00000000 :BAN00026: 26 0.182048 0.245726 2.00000000 :BAN00027: 27 0.209321 0.252054 2.00000000 :BAN00028: 28 0.217581 0.298571 2.00000000 :BAN00029: 29 0.223747 0.316703 2.00000000 :BAN00030: 30 0.232030 0.349535 1.95519869 :BAN00031: 31 0.288454 0.367092 1.88908304 :BAN00032: 32 0.288534 0.371121 1.86199965 :BAN00033: 33 0.323981 0.460638 0.18056465 :BAN00034: 34 0.324732 0.484739 0.11315397 :BAN00035: 35 0.404396 0.578014 0.00000000 :BAN00036: 36 0.404420 0.578144 0.00000000 :BAN00037: 37 0.614605 0.793000 0.00000000 :BAN00038: 38 0.626741 0.816543 0.00000000 :BAN00039: 39 0.691347 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495142 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772136 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619306 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523609554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443710190 Ry :2S 001: 2S -59.370385572 Ry :2PP001: 2P* -51.072360159 Ry :2P 001: 2P -50.154957194 Ry :3S 001: 3S -6.037907089 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.360 0.000 0.000 548.360 :1S 002: 1S -860.283050892 Ry :2S 002: 2S -108.414983597 Ry :2PP002: 2P* -96.771595518 Ry :2P 002: 2P -94.084303324 Ry :3S 002: 3S -13.171712980 Ry :3PP002: 3P* -9.260659453 Ry :3P 002: 3P -8.891603413 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963114 0.000000 14883.124257 14889.087371 :RTO002: 2 39.159024 0.000000 34991.583158 35030.742182 :RTO003: 3 13.991841 0.000000 0.000000 13.991841 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508042 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547671 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489748 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554340 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487712 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004687 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001830 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001302 :DIS : CHARGE DISTANCE ( 0.0004687 for atom 1 spin 1) 0.0002606 :BIG check (qbig,qrms,qtot) 0.156D-03 0.212D-03 0.261D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.299D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.223D+01 :INFO : Block 2 0.597D+00 :INFO : Block 3 0.126D+01 :INFO : Block 4 0.167D+01 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.9901 Expected 0.0453 Next 0.0462 All 0.9884 :INFO : Bounds 0.488D-01 0.200D+00 0.216D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 3.810 RED 0.990 PRED 0.045 NEXT 0.046 :INFO : DMIXM and Projections 0.488D-01 0.462D-01 :DIRP : |BROYD|= 0.886D-05 |PRATT|= 0.542D-04 ANGLE= 92.4 DEGREES :DIRB : |BROYD|= 0.260D-04 |PRATT|= 0.228D-03 ANGLE= 73.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554328 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487715 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.679 0.000 0.000 -145.679 partial forces :FOR003: 3.ATOM 16.363 0.000 0.000 -16.363 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 -145.679 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.363 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 -145.679000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.363000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE495:495. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49465 *10**21 V / m**2 V20 TOT/SRF= 0.42838 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24733 0.00000 0.00000 -0.24733 0.00000 0.00000 0.00000 -0.24733 0.00000 0.00000 -0.24733 0.00000 0.00000 0.00000 0.49465 0.00000 0.00000 0.49465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72268 *10**21 V / m**2 V20 TOT/SRF= -4.08996 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36134 0.00000 0.00000 2.36134 0.00000 0.00000 0.00000 2.36134 0.00000 0.00000 2.36134 0.00000 0.00000 0.00000 -4.72268 0.00000 0.00000 -4.72268 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.056 0.000 0.000 -694.056 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.361 0.000 0.000 -16.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387779E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387779E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061131E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061131E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544860E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544860E-02 :DEN : DENSITY INTEGRALS = -5974.762939 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46611 v5,v5c,v5x -1.36823 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503493 -3.5503493 -3.5423707 -3.5423707 -3.5408080 :EIG00006: -3.5389981 -2.9737106 -2.9733429 -2.1787345 -2.1786821 :EIG00011: -2.1781484 -2.1779937 -2.1772206 -2.1772206 -2.1770884 :EIG00016: -2.1770884 -2.1761014 -2.1760640 -0.4963073 -0.3970983 :EIG00021: -0.0042567 0.0928891 0.1389980 0.1389980 0.1748726 :EIG00026: 0.2346195 0.2346195 0.2748369 0.2943576 0.3495326 :EIG00031: 0.3574361 0.3574361 0.3964835 0.4764447 0.5780139 :EIG00036: 0.5780139 0.6146044 0.7296908 0.7630847 0.8250447 :EIG00041: 0.8250447 0.8258105 0.9270773 1.0974748 1.1368288 :EIG00046: 1.1368288 1.1624646 1.2066428 1.2195477 1.2195477 :EIG00051: 1.3338792 1.3739662 1.5009990 1.5082280 1.5082280 :EIG00056: 1.6336705 1.6336705 1.6419732 1.7083197 1.7083197 :EIG00061: 1.7564533 1.7744846 1.8146327 1.9697808 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125114 0.178419 2.00000000 :BAN00025: 25 0.140773 0.207487 2.00000000 :BAN00026: 26 0.182048 0.245725 2.00000000 :BAN00027: 27 0.209320 0.252052 2.00000000 :BAN00028: 28 0.217580 0.298570 2.00000000 :BAN00029: 29 0.223746 0.316703 2.00000000 :BAN00030: 30 0.232029 0.349533 1.95519653 :BAN00031: 31 0.288452 0.367091 1.88908735 :BAN00032: 32 0.288533 0.371120 1.86200059 :BAN00033: 33 0.323980 0.460638 0.18056046 :BAN00034: 34 0.324731 0.484739 0.11315238 :BAN00035: 35 0.404395 0.578014 0.00000000 :BAN00036: 36 0.404419 0.578144 0.00000000 :BAN00037: 37 0.614604 0.793000 0.00000000 :BAN00038: 38 0.626741 0.816542 0.00000000 :BAN00039: 39 0.691347 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155584 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495357 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772152 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619304 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523645018 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443709196 Ry :2S 001: 2S -59.370385520 Ry :2PP001: 2P* -51.072359969 Ry :2P 001: 2P -50.154957016 Ry :3S 001: 3S -6.037908380 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.369 0.000 0.000 548.369 :1S 002: 1S -860.283050662 Ry :2S 002: 2S -108.414983376 Ry :2PP002: 2P* -96.771595296 Ry :2P 002: 2P -94.084303102 Ry :3S 002: 3S -13.171712829 Ry :3PP002: 3P* -9.260659305 Ry :3P 002: 3P -8.891603267 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963124 0.000000 14883.124260 14889.087385 :RTO002: 2 39.159024 0.000000 34991.583176 35030.742200 :RTO003: 3 13.991840 0.000000 0.000000 13.991840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507965 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489718 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193035 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554328 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487715 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001800 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001278 :DIS : CHARGE DISTANCE ( 0.0004615 for atom 1 spin 1) 0.0002564 :BIG check (qbig,qrms,qtot) 0.154D-03 0.209D-03 0.256D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88598 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.295D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.606D+00 :INFO : Block 3 0.122D+01 :INFO : Block 4 0.158D+01 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 473 :INFO : Reduction 0.9894 Expected 0.0462 Next 0.0455 All 0.9852 :INFO : Bounds 0.496D-01 0.200D+00 0.220D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 3.781 RED 0.989 PRED 0.046 NEXT 0.046 :INFO : DMIXM and Projections 0.496D-01 0.455D-01 :DIRP : |BROYD|= 0.854D-05 |PRATT|= 0.543D-04 ANGLE= 75.9 DEGREES :DIRB : |BROYD|= 0.153D-04 |PRATT|= 0.228D-03 ANGLE= 105.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554334 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.687 0.000 0.000 -145.687 partial forces :FOR003: 3.ATOM 16.361 0.000 0.000 -16.361 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.687 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.361 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.687000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.361000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE496:496. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49487 *10**21 V / m**2 V20 TOT/SRF= 0.42857 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24743 0.00000 0.00000 -0.24743 0.00000 0.00000 0.00000 -0.24743 0.00000 0.00000 -0.24743 0.00000 0.00000 0.00000 0.49487 0.00000 0.00000 0.49487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72262 *10**21 V / m**2 V20 TOT/SRF= -4.08991 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36131 0.00000 0.00000 2.36131 0.00000 0.00000 0.00000 2.36131 0.00000 0.00000 2.36131 0.00000 0.00000 0.00000 -4.72262 0.00000 0.00000 -4.72262 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11063 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11063 0.00000 0.00000 -0.11063 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.066 0.000 0.000 -694.066 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.362 0.000 0.000 -16.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387735E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387735E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061115E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061115E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544843E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544843E-02 :DEN : DENSITY INTEGRALS = -5974.762950 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54073 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54073 -0.46611 v5,v5c,v5x -1.36822 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503484 -3.5503484 -3.5423698 -3.5423698 -3.5408077 :EIG00006: -3.5389977 -2.9737103 -2.9733427 -2.1787348 -2.1786824 :EIG00011: -2.1781486 -2.1779940 -2.1772208 -2.1772208 -2.1770886 :EIG00016: -2.1770886 -2.1761016 -2.1760642 -0.4963072 -0.3970983 :EIG00021: -0.0042565 0.0928897 0.1389984 0.1389984 0.1748735 :EIG00026: 0.2346197 0.2346197 0.2748372 0.2943579 0.3495336 :EIG00031: 0.3574365 0.3574365 0.3964844 0.4764448 0.5780140 :EIG00036: 0.5780140 0.6146045 0.7296912 0.7630848 0.8250449 :EIG00041: 0.8250449 0.8258104 0.9270773 1.0974747 1.1368288 :EIG00046: 1.1368288 1.1624648 1.2066429 1.2195477 1.2195477 :EIG00051: 1.3338792 1.3739662 1.5009991 1.5082281 1.5082281 :EIG00056: 1.6336705 1.6336705 1.6419736 1.7083201 1.7083201 :EIG00061: 1.7564533 1.7744846 1.8146329 1.9697808 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125115 0.178419 2.00000000 :BAN00025: 25 0.140774 0.207488 2.00000000 :BAN00026: 26 0.182048 0.245726 2.00000000 :BAN00027: 27 0.209320 0.252053 2.00000000 :BAN00028: 28 0.217581 0.298571 2.00000000 :BAN00029: 29 0.223746 0.316703 2.00000000 :BAN00030: 30 0.232029 0.349534 1.95519624 :BAN00031: 31 0.288453 0.367091 1.88907953 :BAN00032: 32 0.288534 0.371120 1.86199615 :BAN00033: 33 0.323981 0.460638 0.18055938 :BAN00034: 34 0.324731 0.484739 0.11315150 :BAN00035: 35 0.404396 0.578014 0.00000000 :BAN00036: 36 0.404419 0.578144 0.00000000 :BAN00037: 37 0.614604 0.793000 0.00000000 :BAN00038: 38 0.626741 0.816542 0.00000000 :BAN00039: 39 0.691347 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155579 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495197 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772134 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619304 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523629535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443709321 Ry :2S 001: 2S -59.370385273 Ry :2PP001: 2P* -51.072359777 Ry :2P 001: 2P -50.154956819 Ry :3S 001: 3S -6.037907673 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.375 0.000 0.000 548.375 :1S 002: 1S -860.283050897 Ry :2S 002: 2S -108.414983615 Ry :2PP002: 2P* -96.771595532 Ry :2P 002: 2P -94.084303338 Ry :3S 002: 3S -13.171713099 Ry :3PP002: 3P* -9.260659574 Ry :3P 002: 3P -8.891603535 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963120 0.000000 14883.124247 14889.087367 :RTO002: 2 39.159029 0.000000 34991.583143 35030.742172 :RTO003: 3 13.991838 0.000000 0.000000 13.991838 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508002 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554334 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004651 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001822 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001286 :DIS : CHARGE DISTANCE ( 0.0004651 for atom 1 spin 1) 0.0002587 :BIG check (qbig,qrms,qtot) 0.155D-03 0.211D-03 0.259D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88599 DISTAN 0.102D-02 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.297D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.224D+01 :INFO : Block 2 0.615D+00 :INFO : Block 3 0.119D+01 :INFO : Block 4 0.150D+01 :INFO : Dynamic rescale 0.375D+01 :INFO : Number of Memory Steps 8 Skipping 474 :INFO : Reduction 1.0051 Expected 0.0455 Next 0.0427 All 1.0084 :INFO : Bounds 0.491D-01 0.200D+00 0.234D+01 0.491D-01 :DIRM : MEMORY 8/8 RESCALE 3.754 RED 1.005 PRED 0.046 NEXT 0.043 :INFO : DMIXM and Projections 0.491D-01 0.427D-01 :DIRP : |BROYD|= 0.317D-04 |PRATT|= 0.535D-04 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.684D-04 |PRATT|= 0.228D-03 ANGLE= 78.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532603 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554310 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487698 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.691 0.000 0.000 -145.691 partial forces :FOR003: 3.ATOM 16.362 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.691 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.362 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.691000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.362000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE497:497. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49507 *10**21 V / m**2 V20 TOT/SRF= 0.42874 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24753 0.00000 0.00000 -0.24753 0.00000 0.00000 0.00000 -0.24753 0.00000 0.00000 -0.24753 0.00000 0.00000 0.00000 0.49507 0.00000 0.00000 0.49507 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72277 *10**21 V / m**2 V20 TOT/SRF= -4.09004 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36138 0.00000 0.00000 2.36138 0.00000 0.00000 0.00000 2.36138 0.00000 0.00000 2.36138 0.00000 0.00000 0.00000 -4.72277 0.00000 0.00000 -4.72277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09581 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.196 0.000 0.000 -694.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.358 0.000 0.000 -16.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061032E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061032E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544757E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544757E-02 :DEN : DENSITY INTEGRALS = -5974.762913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36823 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503504 -3.5503504 -3.5423718 -3.5423718 -3.5408093 :EIG00006: -3.5389994 -2.9737072 -2.9733395 -2.1787351 -2.1786827 :EIG00011: -2.1781490 -2.1779944 -2.1772211 -2.1772211 -2.1770889 :EIG00016: -2.1770889 -2.1761018 -2.1760645 -0.4963083 -0.3970990 :EIG00021: -0.0042566 0.0928879 0.1389967 0.1389967 0.1748710 :EIG00026: 0.2346184 0.2346184 0.2748363 0.2943562 0.3495313 :EIG00031: 0.3574352 0.3574352 0.3964822 0.4764451 0.5780136 :EIG00036: 0.5780136 0.6146043 0.7296898 0.7630848 0.8250451 :EIG00041: 0.8250451 0.8258101 0.9270775 1.0974766 1.1368291 :EIG00046: 1.1368291 1.1624658 1.2066439 1.2195480 1.2195480 :EIG00051: 1.3338796 1.3739658 1.5009989 1.5082284 1.5082284 :EIG00056: 1.6336710 1.6336710 1.6419718 1.7083198 1.7083198 :EIG00061: 1.7564540 1.7744839 1.8146330 1.9697822 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125113 0.178419 2.00000000 :BAN00025: 25 0.140773 0.207487 2.00000000 :BAN00026: 26 0.182047 0.245724 2.00000000 :BAN00027: 27 0.209318 0.252051 2.00000000 :BAN00028: 28 0.217579 0.298569 2.00000000 :BAN00029: 29 0.223744 0.316702 2.00000000 :BAN00030: 30 0.232028 0.349532 1.95519542 :BAN00031: 31 0.288451 0.367090 1.88909145 :BAN00032: 32 0.288532 0.371119 1.86200326 :BAN00033: 33 0.323979 0.460637 0.18055851 :BAN00034: 34 0.324729 0.484739 0.11315136 :BAN00035: 35 0.404394 0.578014 0.00000000 :BAN00036: 36 0.404418 0.578144 0.00000000 :BAN00037: 37 0.614604 0.793001 0.00000000 :BAN00038: 38 0.626741 0.816542 0.00000000 :BAN00039: 39 0.691348 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155594 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495277 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849684 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772100 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523684582 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443707390 Ry :2S 001: 2S -59.370384721 Ry :2PP001: 2P* -51.072359028 Ry :2P 001: 2P -50.154956089 Ry :3S 001: 3S -6.037909502 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.451 0.000 0.000 548.451 :1S 002: 1S -860.283050398 Ry :2S 002: 2S -108.414983254 Ry :2PP002: 2P* -96.771595136 Ry :2P 002: 2P -94.084302947 Ry :3S 002: 3S -13.171713368 Ry :3PP002: 3P* -9.260659845 Ry :3P 002: 3P -8.891603816 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963138 0.000000 14883.124138 14889.087276 :RTO002: 2 39.159049 0.000000 34991.582983 35030.742032 :RTO003: 3 13.991823 0.000000 0.000000 13.991823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489704 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532603 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554310 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487698 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004530 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001229 :DIS : CHARGE DISTANCE ( 0.0004530 for atom 1 spin 1) 0.0002521 :BIG check (qbig,qrms,qtot) 0.151D-03 0.205D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.991D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.291D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.225D+01 :INFO : Block 2 0.623D+00 :INFO : Block 3 0.116D+01 :INFO : Block 4 0.143D+01 :INFO : Dynamic rescale 0.373D+01 :INFO : Number of Memory Steps 8 Skipping 475 :INFO : Reduction 0.9759 Expected 0.0427 Next 0.0420 All 0.9773 :INFO : Bounds 0.503D-01 0.200D+00 0.238D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 3.728 RED 0.976 PRED 0.043 NEXT 0.042 :INFO : DMIXM and Projections 0.503D-01 0.420D-01 :DIRP : |BROYD|= 0.639D-05 |PRATT|= 0.530D-04 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.126D-04 |PRATT|= 0.228D-03 ANGLE= 75.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554307 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487696 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.745 0.000 0.000 -145.745 partial forces :FOR003: 3.ATOM 16.358 0.000 0.000 -16.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.745 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.745000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.358000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE498:498. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49509 *10**21 V / m**2 V20 TOT/SRF= 0.42876 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24755 0.00000 0.00000 -0.24755 0.00000 0.00000 0.00000 -0.24755 0.00000 0.00000 -0.24755 0.00000 0.00000 0.00000 0.49509 0.00000 0.00000 0.49509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72282 *10**21 V / m**2 V20 TOT/SRF= -4.09008 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36141 0.00000 0.00000 2.36141 0.00000 0.00000 0.00000 2.36141 0.00000 0.00000 2.36141 0.00000 0.00000 0.00000 -4.72282 0.00000 0.00000 -4.72282 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.202 0.000 0.000 -694.202 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.358 0.000 0.000 -16.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387591E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387591E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061013E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4061013E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544747E-02 :DEN : DENSITY INTEGRALS = -5974.762920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36823 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503505 -3.5503505 -3.5423719 -3.5423719 -3.5408093 :EIG00006: -3.5389994 -2.9737072 -2.9733395 -2.1787351 -2.1786827 :EIG00011: -2.1781489 -2.1779943 -2.1772210 -2.1772210 -2.1770888 :EIG00016: -2.1770888 -2.1761018 -2.1760644 -0.4963083 -0.3970990 :EIG00021: -0.0042565 0.0928878 0.1389967 0.1389967 0.1748709 :EIG00026: 0.2346184 0.2346184 0.2748362 0.2943562 0.3495312 :EIG00031: 0.3574352 0.3574352 0.3964821 0.4764452 0.5780136 :EIG00036: 0.5780136 0.6146044 0.7296898 0.7630848 0.8250451 :EIG00041: 0.8250451 0.8258101 0.9270775 1.0974767 1.1368291 :EIG00046: 1.1368291 1.1624659 1.2066440 1.2195480 1.2195480 :EIG00051: 1.3338797 1.3739659 1.5009989 1.5082285 1.5082285 :EIG00056: 1.6336710 1.6336710 1.6419718 1.7083199 1.7083199 :EIG00061: 1.7564541 1.7744839 1.8146330 1.9697823 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125113 0.178419 2.00000000 :BAN00025: 25 0.140773 0.207487 2.00000000 :BAN00026: 26 0.182047 0.245724 2.00000000 :BAN00027: 27 0.209318 0.252051 2.00000000 :BAN00028: 28 0.217579 0.298569 2.00000000 :BAN00029: 29 0.223744 0.316702 2.00000000 :BAN00030: 30 0.232028 0.349532 1.95519526 :BAN00031: 31 0.288451 0.367090 1.88909187 :BAN00032: 32 0.288531 0.371119 1.86200338 :BAN00033: 33 0.323979 0.460637 0.18055823 :BAN00034: 34 0.324729 0.484739 0.11315125 :BAN00035: 35 0.404394 0.578014 0.00000000 :BAN00036: 36 0.404418 0.578144 0.00000000 :BAN00037: 37 0.614604 0.793001 0.00000000 :BAN00038: 38 0.626742 0.816542 0.00000000 :BAN00039: 39 0.691348 0.863258 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155595 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3349 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495293 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772097 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619300 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523685090 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443707086 Ry :2S 001: 2S -59.370384595 Ry :2PP001: 2P* -51.072358879 Ry :2P 001: 2P -50.154955942 Ry :3S 001: 3S -6.037909571 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.454 0.000 0.000 548.454 :1S 002: 1S -860.283050272 Ry :2S 002: 2S -108.414983133 Ry :2PP002: 2P* -96.771595013 Ry :2P 002: 2P -94.084302824 Ry :3S 002: 3S -13.171713311 Ry :3PP002: 3P* -9.260659788 Ry :3P 002: 3P -8.891603760 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963139 0.000000 14883.124121 14889.087260 :RTO002: 2 39.159049 0.000000 34991.582956 35030.742005 :RTO003: 3 13.991823 0.000000 0.000000 13.991823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507852 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547871 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192998 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554307 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487696 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004522 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001804 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001226 :DIS : CHARGE DISTANCE ( 0.0004522 for atom 1 spin 1) 0.0002517 :BIG check (qbig,qrms,qtot) 0.151D-03 0.205D-03 0.252D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88600 DISTAN 0.987D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.290D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.226D+01 :INFO : Block 2 0.632D+00 :INFO : Block 3 0.113D+01 :INFO : Block 4 0.138D+01 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 476 :INFO : Reduction 0.9974 Expected 0.0420 Next 0.0286 All 0.9982 :INFO : Bounds 0.504D-01 0.200D+00 0.349D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.704 RED 0.997 PRED 0.042 NEXT 0.029 :INFO : DMIXM and Projections 0.504D-01 0.286D-01 :DIRP : |BROYD|= 0.574D-04 |PRATT|= 0.525D-04 ANGLE= 57.6 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.228D-03 ANGLE= 70.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7532651 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.748 0.000 0.000 -145.748 partial forces :FOR003: 3.ATOM 16.358 0.000 0.000 -16.358 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -145.748 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.358 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -145.748000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.358000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE499:499. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34419E+00 :EFG001: EFG = 0.49505 *10**21 V / m**2 V20 TOT/SRF= 0.42873 -0.00890 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24753 0.00000 0.00000 -0.24753 0.00000 0.00000 0.00000 -0.24753 0.00000 0.00000 -0.24753 0.00000 0.00000 0.00000 0.49505 0.00000 0.00000 0.49505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72342 *10**21 V / m**2 V20 TOT/SRF= -4.09060 0.00376 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36171 0.00000 0.00000 2.36171 0.00000 0.00000 0.00000 2.36171 0.00000 0.00000 2.36171 0.00000 0.00000 0.00000 -4.72342 0.00000 0.00000 -4.72342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51430E+00 :EFG003: EFG = -0.11064 *10**21 V / m**2 V20 TOT/SRF= -0.09582 -0.00675 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 0.05532 0.00000 0.00000 0.05532 0.00000 0.00000 0.00000 -0.11064 0.00000 0.00000 -0.11064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 694.146 0.000 0.000 -694.146 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.363 0.000 0.000 -16.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387388E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4387388E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4060831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544706E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6544706E-02 :DEN : DENSITY INTEGRALS = -5974.763016 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54074 -0.60054 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07463 0.54074 -0.46611 v5,v5c,v5x -1.36823 -0.60054 -0.76769 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67817 -0.67541 v5,v5c,v5x 0.00275 0.67817 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5503509 -3.5503509 -3.5423723 -3.5423723 -3.5408086 :EIG00006: -3.5389987 -2.9737103 -2.9733427 -2.1787336 -2.1786812 :EIG00011: -2.1781475 -2.1779929 -2.1772194 -2.1772194 -2.1770873 :EIG00016: -2.1770873 -2.1761001 -2.1760628 -0.4963072 -0.3970979 :EIG00021: -0.0042562 0.0928883 0.1389975 0.1389975 0.1748709 :EIG00026: 0.2346193 0.2346193 0.2748366 0.2943568 0.3495309 :EIG00031: 0.3574357 0.3574357 0.3964818 0.4764455 0.5780141 :EIG00036: 0.5780141 0.6146052 0.7296903 0.7630854 0.8250452 :EIG00041: 0.8250452 0.8258108 0.9270778 1.0974762 1.1368296 :EIG00046: 1.1368296 1.1624666 1.2066444 1.2195485 1.2195485 :EIG00051: 1.3338801 1.3739669 1.5009991 1.5082287 1.5082287 :EIG00056: 1.6336711 1.6336711 1.6419728 1.7083206 1.7083206 :EIG00061: 1.7564546 1.7744846 1.8146331 1.9697821 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125114 0.178419 2.00000000 :BAN00025: 25 0.140773 0.207487 2.00000000 :BAN00026: 26 0.182047 0.245725 2.00000000 :BAN00027: 27 0.209318 0.252051 2.00000000 :BAN00028: 28 0.217579 0.298569 2.00000000 :BAN00029: 29 0.223745 0.316702 2.00000000 :BAN00030: 30 0.232029 0.349532 1.95519545 :BAN00031: 31 0.288451 0.367091 1.88910025 :BAN00032: 32 0.288532 0.371120 1.86200695 :BAN00033: 33 0.323979 0.460638 0.18055954 :BAN00034: 34 0.324730 0.484739 0.11315233 :BAN00035: 35 0.404394 0.578014 0.00000000 :BAN00036: 36 0.404418 0.578144 0.00000000 :BAN00037: 37 0.614605 0.793001 0.00000000 :BAN00038: 38 0.626742 0.816542 0.00000000 :BAN00039: 39 0.691348 0.863259 0.00000000 Energy to separate low and high energystates: -0.05426 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84247 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43079 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155597 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4112 6.4796 6.2267 0.0302 2.1447 4.3348 0.0000 1.3567 1.2636 1.2159 2.3905 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0922 -0.4509 6.0658 -3.5044 0.0704 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1563 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.495619 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849681 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616710.0201 0.0103 0.5594 1.0573 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5284 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1240 1.6055 0.1384 0.0584 0.2460 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772109 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619301 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3389 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1210 0.3114 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131031 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523650672 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443706365 Ry :2S 001: 2S -59.370384681 Ry :2PP001: 2P* -51.072358885 Ry :2P 001: 2P -50.154955955 Ry :3S 001: 3S -6.037909682 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 548.426 0.000 0.000 548.426 :1S 002: 1S -860.283048565 Ry :2S 002: 2S -108.414981376 Ry :2PP002: 2P* -96.771593261 Ry :2P 002: 2P -94.084301072 Ry :3S 002: 3S -13.171711730 Ry :3PP002: 3P* -9.260658214 Ry :3P 002: 3P -8.891602191 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963134 0.000000 14883.123986 14889.087120 :RTO002: 2 39.159027 0.000000 34991.582755 35030.741782 :RTO003: 3 13.991842 0.000000 0.000000 13.991842 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507842 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1547886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8489681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193008 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7532651 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1554285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004485 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001787 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001236 :DIS : CHARGE DISTANCE ( 0.0004485 for atom 1 spin 1) 0.0002502 :BIG check (qbig,qrms,qtot) 0.149D-03 0.203D-03 0.250D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88602 DISTAN 0.961D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.286D-02 % :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Block 1 0.240D+01 :INFO : Block 2 0.627D+00 :INFO : Block 3 0.112D+01 :INFO : Block 4 0.143D+01 :INFO : Dynamic rescale 0.395D+01 :INFO : Number of Memory Steps 8 Skipping 477 :INFO : Reduction 0.9801 Expected 0.0286 Next 0.1947 All 0.9855 :INFO : Bounds 0.511D-01 0.200D+00 0.513D+00 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 3.947 RED 0.980 PRED 0.029 NEXT 0.195 :INFO : DMIXM and Projections 0.511D-01 0.195D+00 :DIRP : |BROYD|= 0.450D-03 |PRATT|= 0.553D-04 ANGLE= 38.4 DEGREES :DIRB : |BROYD|= 0.136D-02 |PRATT|= 0.228D-03 ANGLE= 66.2 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553466 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487867 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 145.720 0.000 0.000 -145.720 partial forces :FOR003: 3.ATOM 16.363 0.000 0.000 -16.363 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 -145.720 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.363 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 -145.720000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.363000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE500:500. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34411E+00 :EFG001: EFG = 0.48743 *10**21 V / m**2 V20 TOT/SRF= 0.42213 -0.00905 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24372 0.00000 0.00000 -0.24372 0.00000 0.00000 0.00000 -0.24372 0.00000 0.00000 -0.24372 0.00000 0.00000 0.00000 0.48743 0.00000 0.00000 0.48743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14708E+00 :EFG002: EFG = -4.72828 *10**21 V / m**2 V20 TOT/SRF= -4.09481 0.00378 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.36414 0.00000 0.00000 2.36414 0.00000 0.00000 0.00000 2.36414 0.00000 0.00000 2.36414 0.00000 0.00000 0.00000 -4.72828 0.00000 0.00000 -4.72828 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51435E+00 :EFG003: EFG = -0.11060 *10**21 V / m**2 V20 TOT/SRF= -0.09578 -0.00670 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 0.05530 0.00000 0.00000 0.05530 0.00000 0.00000 0.00000 -0.11060 0.00000 0.00000 -0.11060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 695.970 0.000 0.000 -695.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.270 0.000 0.000 -16.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385848E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4385848E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059431E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059431E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543896E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6543896E-02 :DEN : DENSITY INTEGRALS = -5974.761778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54083 -0.60070 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07471 0.54083 -0.46612 v5,v5c,v5x -1.36837 -0.60070 -0.76767 :VZERY:v0,v0c,v0x -0.68824 0.00000 -0.68824 v5,v5c,v5x -0.68824 0.00000 -0.68824 :VZERX:v0,v0c,v0x 0.00275 0.67816 -0.67541 v5,v5c,v5x 0.00275 0.67816 -0.67541 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5475 E(BOTTOM)= -3.580 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2550 E(BOTTOM)= 0.020 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5504408 -3.5504408 -3.5424622 -3.5424622 -3.5408575 :EIG00006: -3.5390476 -2.9736702 -2.9733025 -2.1787155 -2.1786631 :EIG00011: -2.1781295 -2.1779749 -2.1772012 -2.1772012 -2.1770690 :EIG00016: -2.1770690 -2.1760816 -2.1760442 -0.4963272 -0.3971043 :EIG00021: -0.0042671 0.0928181 0.1389480 0.1389480 0.1747717 :EIG00026: 0.2345855 0.2345855 0.2748043 0.2943070 0.3494327 :EIG00031: 0.3573896 0.3573896 0.3963846 0.4764502 0.5780046 :EIG00036: 0.5780046 0.6146009 0.7296440 0.7630816 0.8250425 :EIG00041: 0.8250425 0.8258126 0.9270812 1.0975141 1.1368313 :EIG00046: 1.1368313 1.1624806 1.2066621 1.2195543 1.2195543 :EIG00051: 1.3338910 1.3739630 1.5009865 1.5082347 1.5082347 :EIG00056: 1.6336795 1.6336795 1.6419255 1.7083020 1.7083020 :EIG00061: 1.7564686 1.7744709 1.8146227 1.9698117 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125063 0.178404 2.00000000 :BAN00025: 25 0.140748 0.207457 2.00000000 :BAN00026: 26 0.182007 0.245682 2.00000000 :BAN00027: 27 0.209228 0.251967 2.00000000 :BAN00028: 28 0.217517 0.298511 2.00000000 :BAN00029: 29 0.223685 0.316667 2.00000000 :BAN00030: 30 0.231991 0.349433 1.95508191 :BAN00031: 31 0.288375 0.367044 1.88939727 :BAN00032: 32 0.288451 0.371072 1.86209766 :BAN00033: 33 0.323912 0.460611 0.18035145 :BAN00034: 34 0.324663 0.484720 0.11307171 :BAN00035: 35 0.404341 0.578005 0.00000000 :BAN00036: 36 0.404365 0.578134 0.00000000 :BAN00037: 37 0.614601 0.793006 0.00000000 :BAN00038: 38 0.626755 0.816521 0.00000000 :BAN00039: 39 0.691344 0.863240 0.00000000 Energy to separate low and high energystates: -0.05427 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84239 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43073 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.156142 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4113 6.4796 6.2272 0.0302 2.1447 4.3349 0.0000 1.3567 1.2639 1.2160 2.3906 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0923 -0.4509 6.0658 -3.5044 0.0705 -0.4393 0.0060 -0.6735 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3190 0.0976 0.4138 0.1358 6.1568 0.2693 0.0242 0.1896 :VZZ001: EFG INSIDE SPHERE 1 = 0.506852 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.849496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.616510.0201 0.0103 0.5593 1.0572 0.0000 2.0052 2.0055 2.0031 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1096 -0.4080 0.0112 -0.5282 9.9617 -2.1774 0.0002 -2.4605 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0906 0.1239 1.6053 0.1384 0.0584 0.2459 0.0101 0.2697 :VZZ002: EFG INSIDE SPHERE 2 = -4.772216 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619180 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3388 0.0724 0.0143 0.1397 0.1992 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9490 0.0275 -0.4239 0.0080 -0.4402 0.0019 -0.5277 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1721 0.1209 0.3113 0.1603 0.0644 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.131020 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525291944 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.5106510364 = 26.160811096 sum_i Sigma_oo(i)*n(i)/2= 81.7887155416 *n/2= 81.7992620487 :EORB -0.630414246376 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.443700824 Ry :2S 001: 2S -59.370409555 Ry :2PP001: 2P* -51.072379348 Ry :2P 001: 2P -50.154976819 Ry :3S 001: 3S -6.037984550 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.448 0.000 0.000 549.448 :1S 002: 1S -860.283015777 Ry :2S 002: 2S -108.414951753 Ry :2PP002: 2P* -96.771563013 Ry :2P 002: 2P -94.084270912 Ry :3S 002: 3S -13.171692425 Ry :3PP002: 3P* -9.260639051 Ry :3P 002: 3P -8.891583240 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.963691 0.000000 14883.122006 14889.085697 :RTO002: 2 39.158956 0.000000 34991.580977 35030.739933 :RTO003: 3 13.991679 0.000000 0.000000 13.991679 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7503064 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487829 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191795 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7533360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553466 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000164 :DIS : CHARGE DISTANCE ( 0.0000342 for atom 1 spin 1) 0.0000230 :BIG check (qbig,qrms,qtot) 0.114D-04 0.172D-04 0.230D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :MVORD NCoefficients 1 L1 Change 0.000000D+00 % 0.0000D+00 Scale 0.250D-01 :PLANE: INTERSTITIAL TOTAL 6.88610 DISTAN 0.428D-03 % :CHARG: CLM CHARGE TOTAL 3.07254 DISTAN 0.444D-03 % :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Block 1 0.221D+01 :INFO : Block 2 0.635D+00 :INFO : Block 3 0.110D+01 :INFO : Block 4 0.142D+01 :INFO : Dynamic rescale 0.360D+01 :INFO : Number of Memory Steps 8 Skipping 478 :INFO : Reduction 0.3330 Expected 0.1947 Next 0.9972 All 0.1807 :INFO : Bounds 0.102D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.604 RED 0.333 PRED 0.195 NEXT 0.997 :INFO : DMIXM and Projections 0.100D+00 0.997D+00 :DIRP : |BROYD|= 0.427D-04 |PRATT|= 0.441D-04 ANGLE= 8.4 DEGREES :DIRB : |BROYD|= 0.791D-04 |PRATT|= 0.806D-04 ANGLE= 13.4 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7533428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1553456 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8487864 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.269477 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 146.522 0.000 0.000 -146.522 partial forces :FOR003: 3.ATOM 16.270 0.000 0.000 -16.270 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -146.522 partial forces :FCA003: 3.ATOM 0.000 0.000 -16.270 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -146.522000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -16.270000000 partial forces